Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:48:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 65 17 809 809 109 Max 66 66 18 812 812 110 Sum 261 261 69 3239 3239 437 bravais-lattice index = 1 lattice parameter (alat) = 10.1800 a.u. unit-cell volume = 1054.9778 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 8.0000 Ry charge density cutoff = 32.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 100 celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 ) 2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 ) 3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 ) 4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 ) 5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 ) 6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 ) 7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 ) 8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 3239 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 0.57Mb Estimated total allocated dynamical RAM > 2.27Mb Initial potential from superposition of free atoms starting charge 31.99603, renormalised to 32.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.0 secs total energy = -62.14807572 Ry Harris-Foulkes estimate = -62.29424866 Ry estimated scf accuracy < 0.43129261 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -62.17407396 Ry Harris-Foulkes estimate = -62.17589996 Ry estimated scf accuracy < 0.01669382 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -62.17572771 Ry Harris-Foulkes estimate = -62.17578363 Ry estimated scf accuracy < 0.00040562 Ry iteration # 4 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -62.17577914 Ry Harris-Foulkes estimate = -62.17578867 Ry estimated scf accuracy < 0.00001989 Ry iteration # 5 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 6.0 total cpu time spent up to now is 0.1 secs total energy = -62.17578665 Ry Harris-Foulkes estimate = -62.17578745 Ry estimated scf accuracy < 0.00000240 Ry iteration # 6 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 5.0 total cpu time spent up to now is 0.1 secs total energy = -62.17578704 Ry Harris-Foulkes estimate = -62.17578726 Ry estimated scf accuracy < 0.00000050 Ry iteration # 7 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 5.0 total cpu time spent up to now is 0.1 secs total energy = -62.17578714 Ry Harris-Foulkes estimate = -62.17578724 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.1 secs total energy = -62.17578718 Ry Harris-Foulkes estimate = -62.17578719 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 5.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0941 -1.0941 -1.0940 -0.9566 -0.9566 -0.9566 3.5685 3.5685 3.5685 3.6376 3.6376 3.6376 6.4883 6.8187 6.8187 highest occupied level (ev): 6.8187 ! total energy = -62.17578719 Ry Harris-Foulkes estimate = -62.17578719 Ry estimated scf accuracy < 3.0E-09 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01508323 -0.01509047 -0.01508835 atom 2 type 1 force = -0.01508744 -0.01508190 -0.01508365 atom 3 type 1 force = -0.01508641 -0.01509137 -0.01508981 atom 4 type 1 force = -0.01508802 -0.01508095 -0.01508269 atom 5 type 1 force = 0.01507955 0.01508296 0.01508650 atom 6 type 1 force = 0.01509041 0.01508834 0.01508336 atom 7 type 1 force = 0.01508584 0.01508394 0.01508844 atom 8 type 1 force = 0.01508929 0.01508945 0.01508621 Total force = 0.073907 Total SCF correction = 0.000064 Molecular Dynamics Calculation mass Si = 28.09 Time step = 20.00 a.u., 0.9676 femto-seconds Entering Dynamics: iteration = 1 time = 0.0010 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123011576 -0.123011582 -0.123011580 Si 0.376988421 0.376988425 -0.123011576 Si 0.376988422 -0.123011582 0.376988419 Si -0.123011580 0.376988426 0.376988424 Si 0.123011573 0.123011576 0.123011578 Si 0.623011581 0.623011580 0.123011576 Si 0.623011578 0.123011576 0.623011580 Si 0.123011581 0.623011581 0.623011578 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -62.17578719 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 5.0 total cpu time spent up to now is 0.2 secs total energy = -62.17582972 Ry Harris-Foulkes estimate = -62.17582974 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 5.0 total cpu time spent up to now is 0.2 secs total energy = -62.17582972 Ry Harris-Foulkes estimate = -62.17582975 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 4.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0936 -1.0936 -1.0936 -0.9570 -0.9570 -0.9570 3.5687 3.5687 3.5687 3.6374 3.6374 3.6374 6.4896 6.8180 6.8180 highest occupied level (ev): 6.8180 ! total energy = -62.17582973 Ry Harris-Foulkes estimate = -62.17582973 Ry estimated scf accuracy < 9.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01499246 -0.01499658 -0.01499378 atom 2 type 1 force = -0.01499536 -0.01499631 -0.01499464 atom 3 type 1 force = -0.01499599 -0.01499063 -0.01499553 atom 4 type 1 force = -0.01499533 -0.01499590 -0.01499541 atom 5 type 1 force = 0.01499176 0.01499795 0.01499167 atom 6 type 1 force = 0.01499489 0.01499196 0.01499321 atom 7 type 1 force = 0.01499825 0.01499703 0.01499893 atom 8 type 1 force = 0.01499423 0.01499248 0.01499556 Total force = 0.073459 Total SCF correction = 0.000030 Entering Dynamics: iteration = 2 time = 0.0019 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123046164 -0.123046182 -0.123046174 Si 0.376953825 0.376953832 -0.123046168 Si 0.376953825 -0.123046174 0.376953821 Si -0.123046176 0.376953834 0.376953832 Si 0.123046158 0.123046172 0.123046168 Si 0.623046179 0.623046172 0.123046166 Si 0.623046177 0.123046173 0.623046182 Si 0.123046176 0.623046174 0.623046174 kinetic energy (Ekin) = 0.00004242 Ry temperature = 0.63782900 K Ekin + Etot (const) = -62.17578732 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation first order charge density extrapolation total cpu time spent up to now is 0.3 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.3 secs total energy = -62.17595529 Ry Harris-Foulkes estimate = -62.17595533 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 0.3 secs total energy = -62.17595529 Ry Harris-Foulkes estimate = -62.17595537 Ry estimated scf accuracy < 0.00000022 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0923 -1.0923 -1.0923 -0.9582 -0.9581 -0.9581 3.5692 3.5692 3.5692 3.6369 3.6369 3.6369 6.4934 6.8161 6.8161 highest occupied level (ev): 6.8161 ! total energy = -62.17595532 Ry Harris-Foulkes estimate = -62.17595532 Ry estimated scf accuracy < 2.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01472416 -0.01472591 -0.01472433 atom 2 type 1 force = -0.01472310 -0.01472308 -0.01472250 atom 3 type 1 force = -0.01472205 -0.01472054 -0.01472303 atom 4 type 1 force = -0.01472158 -0.01472093 -0.01472112 atom 5 type 1 force = 0.01471979 0.01471744 0.01471982 atom 6 type 1 force = 0.01472178 0.01472832 0.01472314 atom 7 type 1 force = 0.01472494 0.01471509 0.01472410 atom 8 type 1 force = 0.01472439 0.01472962 0.01472391 Total force = 0.072126 Total SCF correction = 0.000049 Entering Dynamics: iteration = 3 time = 0.0029 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123103354 -0.123103386 -0.123103370 Si 0.376896629 0.376896639 -0.123103359 Si 0.376896631 -0.123103361 0.376896623 Si -0.123103370 0.376896646 0.376896643 Si 0.123103336 0.123103360 0.123103352 Si 0.623103374 0.623103370 0.123103355 Si 0.623103379 0.123103355 0.623103385 Si 0.123103373 0.623103376 0.623103370 kinetic energy (Ekin) = 0.00016763 Ry temperature = 2.52057925 K Ekin + Etot (const) = -62.17578770 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 0.4 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 6.0 total cpu time spent up to now is 0.4 secs total energy = -62.17615784 Ry Harris-Foulkes estimate = -62.17615795 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 0.5 secs total energy = -62.17615784 Ry Harris-Foulkes estimate = -62.17615802 Ry estimated scf accuracy < 0.00000052 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2232 -1.0901 -1.0901 -1.0901 -0.9601 -0.9601 -0.9601 3.5701 3.5701 3.5701 3.6359 3.6359 3.6359 6.4996 6.8129 6.8129 highest occupied level (ev): 6.8129 ! total energy = -62.17615792 Ry Harris-Foulkes estimate = -62.17615792 Ry estimated scf accuracy < 7.5E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01427702 -0.01428166 -0.01427763 atom 2 type 1 force = -0.01427354 -0.01426717 -0.01427730 atom 3 type 1 force = -0.01427114 -0.01428174 -0.01427053 atom 4 type 1 force = -0.01427591 -0.01426697 -0.01427210 atom 5 type 1 force = 0.01427443 0.01428375 0.01427369 atom 6 type 1 force = 0.01427350 0.01426671 0.01427488 atom 7 type 1 force = 0.01427573 0.01428124 0.01427490 atom 8 type 1 force = 0.01427395 0.01426584 0.01427409 Total force = 0.069930 Total SCF correction = 0.000029 Entering Dynamics: iteration = 4 time = 0.0039 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123182457 -0.123182511 -0.123182481 Si 0.376817525 0.376817547 -0.123182464 Si 0.376817532 -0.123182470 0.376817522 Si -0.123182476 0.376817559 0.376817548 Si 0.123182426 0.123182472 0.123182445 Si 0.623182478 0.623182468 0.123182455 Si 0.623182492 0.123182459 0.623182500 Si 0.123182480 0.623182476 0.623182476 kinetic energy (Ekin) = 0.00036961 Ry temperature = 5.55779287 K Ekin + Etot (const) = -62.17578831 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 0.5 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 7.0 total cpu time spent up to now is 0.6 secs total energy = -62.17642777 Ry Harris-Foulkes estimate = -62.17642783 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 6.0 total cpu time spent up to now is 0.6 secs total energy = -62.17642778 Ry Harris-Foulkes estimate = -62.17642786 Ry estimated scf accuracy < 0.00000023 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2230 -1.0871 -1.0871 -1.0871 -0.9627 -0.9627 -0.9627 3.5713 3.5713 3.5713 3.6345 3.6345 3.6345 6.5082 6.8085 6.8085 highest occupied level (ev): 6.8085 ! total energy = -62.17642781 Ry Harris-Foulkes estimate = -62.17642781 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01365739 -0.01365962 -0.01365565 atom 2 type 1 force = -0.01365764 -0.01365132 -0.01365633 atom 3 type 1 force = -0.01365338 -0.01365963 -0.01365686 atom 4 type 1 force = -0.01365424 -0.01365162 -0.01365367 atom 5 type 1 force = 0.01365503 0.01365743 0.01365460 atom 6 type 1 force = 0.01365519 0.01365421 0.01365694 atom 7 type 1 force = 0.01365538 0.01365450 0.01365534 atom 8 type 1 force = 0.01365704 0.01365605 0.01365564 Total force = 0.066899 Total SCF correction = 0.000033 Entering Dynamics: iteration = 5 time = 0.0048 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123282524 -0.123282603 -0.123282552 Si 0.376717457 0.376717502 -0.123282531 Si 0.376717476 -0.123282546 0.376717457 Si -0.123282540 0.376717518 0.376717494 Si 0.123282474 0.123282547 0.123282498 Si 0.623282542 0.623282524 0.123282518 Si 0.623282567 0.123282522 0.623282574 Si 0.123282550 0.623282537 0.623282542 kinetic energy (Ekin) = 0.00063870 Ry temperature = 9.60398945 K Ekin + Etot (const) = -62.17578912 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 0.7 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 6.0 total cpu time spent up to now is 0.7 secs total energy = -62.17675210 Ry Harris-Foulkes estimate = -62.17675213 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.7 secs total energy = -62.17675210 Ry Harris-Foulkes estimate = -62.17675215 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2228 -1.0833 -1.0833 -1.0833 -0.9660 -0.9660 -0.9660 3.5728 3.5728 3.5729 3.6328 3.6328 3.6328 6.5191 6.8028 6.8029 highest occupied level (ev): 6.8029 ! total energy = -62.17675212 Ry Harris-Foulkes estimate = -62.17675212 Ry estimated scf accuracy < 2.5E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01287410 -0.01287305 -0.01287433 atom 2 type 1 force = -0.01287707 -0.01287722 -0.01287493 atom 3 type 1 force = -0.01287682 -0.01287528 -0.01287734 atom 4 type 1 force = -0.01287546 -0.01287806 -0.01287689 atom 5 type 1 force = 0.01287696 0.01287692 0.01287744 atom 6 type 1 force = 0.01287448 0.01287907 0.01287759 atom 7 type 1 force = 0.01287452 0.01287130 0.01287476 atom 8 type 1 force = 0.01287749 0.01287633 0.01287368 Total force = 0.063079 Total SCF correction = 0.000017 Entering Dynamics: iteration = 6 time = 0.0058 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123402352 -0.123402455 -0.123402385 Si 0.376597623 0.376597690 -0.123402360 Si 0.376597654 -0.123402384 0.376597627 Si -0.123402368 0.376597709 0.376597676 Si 0.123402288 0.123402387 0.123402316 Si 0.623402367 0.623402348 0.123402347 Si 0.623402402 0.123402341 0.623402411 Si 0.123402385 0.623402363 0.623402369 kinetic energy (Ekin) = 0.00096204 Ry temperature = 14.46610650 K Ekin + Etot (const) = -62.17579008 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 0.8 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 6.0 total cpu time spent up to now is 0.9 secs total energy = -62.17711545 Ry Harris-Foulkes estimate = -62.17711547 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-11, avg # of iterations = 5.0 total cpu time spent up to now is 0.9 secs total energy = -62.17711545 Ry Harris-Foulkes estimate = -62.17711548 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2226 -1.0789 -1.0788 -1.0788 -0.9700 -0.9700 -0.9700 3.5747 3.5747 3.5747 3.6307 3.6307 3.6307 6.5322 6.7961 6.7961 highest occupied level (ev): 6.7961 ! total energy = -62.17711546 Ry Harris-Foulkes estimate = -62.17711546 Ry estimated scf accuracy < 2.8E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01194503 -0.01194407 -0.01194422 atom 2 type 1 force = -0.01194790 -0.01194705 -0.01194446 atom 3 type 1 force = -0.01194779 -0.01194727 -0.01194908 atom 4 type 1 force = -0.01194520 -0.01194738 -0.01194810 atom 5 type 1 force = 0.01194672 0.01194521 0.01194636 atom 6 type 1 force = 0.01194686 0.01194754 0.01194579 atom 7 type 1 force = 0.01194544 0.01194457 0.01194675 atom 8 type 1 force = 0.01194690 0.01194845 0.01194696 Total force = 0.058525 Total SCF correction = 0.000017 Entering Dynamics: iteration = 7 time = 0.0068 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123540515 -0.123540640 -0.123540552 Si 0.376459450 0.376459540 -0.123540523 Si 0.376459493 -0.123540561 0.376459456 Si -0.123540531 0.376459563 0.376459518 Si 0.123540440 0.123540563 0.123540471 Si 0.623540530 0.623540511 0.123540512 Si 0.623540573 0.123540495 0.623540585 Si 0.123540559 0.623540528 0.623540534 kinetic energy (Ekin) = 0.00132431 Ry temperature = 19.91354206 K Ekin + Etot (const) = -62.17579115 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.2 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.47E-12, avg # of iterations = 7.0 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2224 -1.0738 -1.0737 -1.0737 -0.9746 -0.9746 -0.9746 3.5769 3.5769 3.5769 3.6283 3.6283 3.6283 6.5473 6.7884 6.7884 highest occupied level (ev): 6.7884 ! total energy = -62.17750073 Ry Harris-Foulkes estimate = -62.17750073 Ry estimated scf accuracy < 9.1E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01088433 -0.01087697 -0.01088535 atom 2 type 1 force = -0.01087803 -0.01088482 -0.01088821 atom 3 type 1 force = -0.01087576 -0.01087570 -0.01087424 atom 4 type 1 force = -0.01088494 -0.01088562 -0.01087527 atom 5 type 1 force = 0.01088281 0.01088741 0.01088732 atom 6 type 1 force = 0.01087766 0.01087549 0.01088578 atom 7 type 1 force = 0.01088071 0.01088711 0.01087474 atom 8 type 1 force = 0.01088188 0.01087309 0.01087523 Total force = 0.053305 Total SCF correction = 0.000111 Entering Dynamics: iteration = 8 time = 0.0077 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123695385 -0.123695520 -0.123695426 Si 0.376304580 0.376304683 -0.123695399 Si 0.376304639 -0.123695431 0.376304593 Si -0.123695401 0.376304707 0.376304667 Si 0.123695296 0.123695451 0.123695338 Si 0.623695390 0.623695368 0.123695386 Si 0.623695446 0.123695360 0.623695451 Si 0.123695435 0.623695383 0.623695391 kinetic energy (Ekin) = 0.00170846 Ry temperature = 25.68984778 K Ekin + Etot (const) = -62.17579227 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.3 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 6.0 total cpu time spent up to now is 1.3 secs total energy = -62.17788976 Ry Harris-Foulkes estimate = -62.17789002 Ry estimated scf accuracy < 0.00000035 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1.3 secs total energy = -62.17788978 Ry Harris-Foulkes estimate = -62.17789015 Ry estimated scf accuracy < 0.00000102 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2221 -1.0681 -1.0681 -1.0680 -0.9798 -0.9798 -0.9797 3.5794 3.5794 3.5795 3.6256 3.6256 3.6256 6.5642 6.7798 6.7798 highest occupied level (ev): 6.7798 ! total energy = -62.17788994 Ry Harris-Foulkes estimate = -62.17788994 Ry estimated scf accuracy < 1.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00969552 -0.00969522 -0.00969835 atom 2 type 1 force = -0.00969387 -0.00969184 -0.00969216 atom 3 type 1 force = -0.00969001 -0.00969346 -0.00969167 atom 4 type 1 force = -0.00969553 -0.00969420 -0.00969348 atom 5 type 1 force = 0.00969749 0.00969460 0.00969267 atom 6 type 1 force = 0.00968753 0.00969265 0.00969488 atom 7 type 1 force = 0.00968969 0.00969514 0.00969275 atom 8 type 1 force = 0.00970023 0.00969234 0.00969538 Total force = 0.047490 Total SCF correction = 0.000044 Entering Dynamics: iteration = 9 time = 0.0087 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123865137 -0.123865282 -0.123865188 Si 0.376134830 0.376134950 -0.123865152 Si 0.376134911 -0.123865180 0.376134854 Si -0.123865154 0.376134971 0.376134937 Si 0.123865038 0.123865219 0.123865083 Si 0.623865119 0.623865102 0.123865141 Si 0.623865191 0.123865106 0.623865195 Si 0.123865201 0.623865116 0.623865131 kinetic energy (Ekin) = 0.00209655 Ry temperature = 31.52556765 K Ekin + Etot (const) = -62.17579339 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.4 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 7.0 total cpu time spent up to now is 1.5 secs total energy = -62.17826506 Ry Harris-Foulkes estimate = -62.17826517 Ry estimated scf accuracy < 0.00000014 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1.5 secs total energy = -62.17826507 Ry Harris-Foulkes estimate = -62.17826522 Ry estimated scf accuracy < 0.00000041 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2219 -1.0619 -1.0619 -1.0619 -0.9854 -0.9854 -0.9854 3.5822 3.5822 3.5822 3.6226 3.6226 3.6226 6.5828 6.7703 6.7703 highest occupied level (ev): 6.7703 ! total energy = -62.17826514 Ry Harris-Foulkes estimate = -62.17826514 Ry estimated scf accuracy < 8.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00840355 -0.00840300 -0.00840444 atom 2 type 1 force = -0.00840523 -0.00840391 -0.00839852 atom 3 type 1 force = -0.00839608 -0.00840188 -0.00839988 atom 4 type 1 force = -0.00840148 -0.00839821 -0.00840357 atom 5 type 1 force = 0.00839826 0.00840155 0.00840238 atom 6 type 1 force = 0.00840091 0.00840020 0.00839704 atom 7 type 1 force = 0.00840141 0.00840515 0.00840215 atom 8 type 1 force = 0.00840576 0.00840010 0.00840485 Total force = 0.041159 Total SCF correction = 0.000026 Entering Dynamics: iteration = 10 time = 0.0097 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124047788 -0.124047942 -0.124047850 Si 0.375952179 0.375952316 -0.124047797 Si 0.375952295 -0.124047826 0.375952222 Si -0.124047803 0.375952345 0.375952308 Si 0.124047670 0.124047883 0.124047724 Si 0.624047744 0.624047730 0.124047786 Si 0.624047833 0.124047753 0.624047835 Si 0.124047869 0.624047742 0.624047771 kinetic energy (Ekin) = 0.00247068 Ry temperature = 37.15135823 K Ekin + Etot (const) = -62.17579445 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.6 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1.6 secs total energy = -62.17860920 Ry Harris-Foulkes estimate = -62.17860922 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1.6 secs total energy = -62.17860920 Ry Harris-Foulkes estimate = -62.17860923 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2217 -1.0554 -1.0554 -1.0554 -0.9914 -0.9914 -0.9914 3.5853 3.5853 3.5853 3.6193 3.6193 3.6193 6.6028 6.7602 6.7602 highest occupied level (ev): 6.7602 ! total energy = -62.17860921 Ry Harris-Foulkes estimate = -62.17860921 Ry estimated scf accuracy < 2.3E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00702304 -0.00702038 -0.00702205 atom 2 type 1 force = -0.00702082 -0.00702215 -0.00702292 atom 3 type 1 force = -0.00701962 -0.00701913 -0.00702036 atom 4 type 1 force = -0.00702345 -0.00702517 -0.00702114 atom 5 type 1 force = 0.00702242 0.00702089 0.00702012 atom 6 type 1 force = 0.00702168 0.00702124 0.00702170 atom 7 type 1 force = 0.00702118 0.00702186 0.00702311 atom 8 type 1 force = 0.00702164 0.00702284 0.00702154 Total force = 0.034399 Total SCF correction = 0.000015 Entering Dynamics: iteration = 11 time = 0.0106 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124241218 -0.124241378 -0.124241290 Si 0.375758751 0.375758905 -0.124241221 Si 0.375758905 -0.124241246 0.375758814 Si -0.124241232 0.375758935 0.375758902 Si 0.124241081 0.124241323 0.124241141 Si 0.624241146 0.624241135 0.124241208 Si 0.624241251 0.124241179 0.624241256 Si 0.124241315 0.624241147 0.624241189 kinetic energy (Ekin) = 0.00281380 Ry temperature = 42.31081300 K Ekin + Etot (const) = -62.17579541 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.8 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-12, avg # of iterations = 6.0 total cpu time spent up to now is 1.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2215 -1.0486 -1.0486 -1.0486 -0.9979 -0.9979 -0.9978 3.5886 3.5886 3.5886 3.6159 3.6159 3.6159 6.6240 6.7494 6.7494 highest occupied level (ev): 6.7494 ! total energy = -62.17890673 Ry Harris-Foulkes estimate = -62.17890674 Ry estimated scf accuracy < 7.3E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00557027 -0.00557753 -0.00556988 atom 2 type 1 force = -0.00557696 -0.00556734 -0.00556882 atom 3 type 1 force = -0.00557160 -0.00557609 -0.00557405 atom 4 type 1 force = -0.00556974 -0.00556768 -0.00557593 atom 5 type 1 force = 0.00556807 0.00558138 0.00557245 atom 6 type 1 force = 0.00557487 0.00556553 0.00556995 atom 7 type 1 force = 0.00557551 0.00557705 0.00557122 atom 8 type 1 force = 0.00557012 0.00556468 0.00557507 Total force = 0.027298 Total SCF correction = 0.000103 Entering Dynamics: iteration = 12 time = 0.0116 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124443199 -0.124443376 -0.124443279 Si 0.375556763 0.375556947 -0.124443192 Si 0.375556963 -0.124443224 0.375556850 Si -0.124443210 0.375556979 0.375556937 Si 0.124443039 0.124443331 0.124443112 Si 0.624443106 0.624443083 0.124443179 Si 0.624443228 0.124443165 0.624443229 Si 0.124443311 0.624443094 0.624443165 kinetic energy (Ekin) = 0.00311051 Ry temperature = 46.77245438 K Ekin + Etot (const) = -62.17579622 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 1.9 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1.9 secs total energy = -62.17914449 Ry Harris-Foulkes estimate = -62.17914467 Ry estimated scf accuracy < 0.00000024 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.0 secs total energy = -62.17914451 Ry Harris-Foulkes estimate = -62.17914475 Ry estimated scf accuracy < 0.00000065 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2214 -1.0416 -1.0416 -1.0416 -1.0045 -1.0045 -1.0045 3.5921 3.5921 3.5921 3.6122 3.6123 3.6123 6.6462 6.7382 6.7382 highest occupied level (ev): 6.7382 ! total energy = -62.17914461 Ry Harris-Foulkes estimate = -62.17914462 Ry estimated scf accuracy < 3.1E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00407792 -0.00406605 -0.00406886 atom 2 type 1 force = -0.00407451 -0.00407767 -0.00406981 atom 3 type 1 force = -0.00406528 -0.00406537 -0.00407576 atom 4 type 1 force = -0.00406770 -0.00407484 -0.00407165 atom 5 type 1 force = 0.00406538 0.00407310 0.00407349 atom 6 type 1 force = 0.00407000 0.00406355 0.00407181 atom 7 type 1 force = 0.00407964 0.00407668 0.00407067 atom 8 type 1 force = 0.00407039 0.00407060 0.00407011 Total force = 0.019945 Total SCF correction = 0.000061 Entering Dynamics: iteration = 13 time = 0.0126 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124651439 -0.124651614 -0.124651514 Si 0.375348521 0.375348731 -0.124651411 Si 0.375348780 -0.124651443 0.375348630 Si -0.124651432 0.375348768 0.375348723 Si 0.124651237 0.124651591 0.124651335 Si 0.624651312 0.624651268 0.124651401 Si 0.624651466 0.124651409 0.624651449 Si 0.124651555 0.624651290 0.624651388 kinetic energy (Ekin) = 0.00334777 Ry temperature = 50.34001067 K Ekin + Etot (const) = -62.17579685 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 2.1 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.1 secs total energy = -62.17931260 Ry Harris-Foulkes estimate = -62.17931269 Ry estimated scf accuracy < 0.00000012 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.1 secs total energy = -62.17931261 Ry Harris-Foulkes estimate = -62.17931273 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0345 -1.0345 -1.0345 -1.0114 -1.0114 -1.0114 3.5958 3.5958 3.5958 3.6085 3.6085 3.6085 6.6690 6.7267 6.7267 highest occupied level (ev): 6.7267 ! total energy = -62.17931266 Ry Harris-Foulkes estimate = -62.17931266 Ry estimated scf accuracy < 8.4E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00254181 -0.00253374 -0.00254381 atom 2 type 1 force = -0.00253720 -0.00253663 -0.00253748 atom 3 type 1 force = -0.00253446 -0.00253906 -0.00253063 atom 4 type 1 force = -0.00253655 -0.00253964 -0.00253811 atom 5 type 1 force = 0.00254032 0.00253589 0.00254011 atom 6 type 1 force = 0.00253953 0.00253801 0.00253917 atom 7 type 1 force = 0.00253513 0.00254254 0.00253468 atom 8 type 1 force = 0.00253503 0.00253263 0.00253607 Total force = 0.012431 Total SCF correction = 0.000023 Entering Dynamics: iteration = 14 time = 0.0135 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124863581 -0.124863742 -0.124863654 Si 0.375136384 0.375136621 -0.124863525 Si 0.375136708 -0.124863559 0.375136526 Si -0.124863547 0.375136660 0.375136612 Si 0.124863334 0.124863743 0.124863457 Si 0.624863417 0.624863349 0.124863520 Si 0.624863596 0.124863555 0.624863560 Si 0.124863690 0.624863372 0.624863503 kinetic energy (Ekin) = 0.00351539 Ry temperature = 52.86058802 K Ekin + Etot (const) = -62.17579726 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 2.3 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 6.0 total cpu time spent up to now is 2.3 secs total energy = -62.17940396 Ry Harris-Foulkes estimate = -62.17940398 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.3 secs total energy = -62.17940396 Ry Harris-Foulkes estimate = -62.17940400 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0274 -1.0274 -1.0274 -1.0184 -1.0184 -1.0184 3.5996 3.5996 3.5996 3.6046 3.6046 3.6046 6.6924 6.7150 6.7150 highest occupied level (ev): 6.7150 ! total energy = -62.17940398 Ry Harris-Foulkes estimate = -62.17940398 Ry estimated scf accuracy < 4.3E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00098778 -0.00098847 -0.00098959 atom 2 type 1 force = -0.00098864 -0.00099006 -0.00098807 atom 3 type 1 force = -0.00098876 -0.00098904 -0.00098880 atom 4 type 1 force = -0.00099052 -0.00098838 -0.00098938 atom 5 type 1 force = 0.00098745 0.00098737 0.00099232 atom 6 type 1 force = 0.00098911 0.00098965 0.00098922 atom 7 type 1 force = 0.00098941 0.00099094 0.00098754 atom 8 type 1 force = 0.00098974 0.00098800 0.00098676 Total force = 0.004845 Total SCF correction = 0.000016 Entering Dynamics: iteration = 15 time = 0.0145 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125077239 -0.125077387 -0.125077313 Si 0.374922730 0.374922992 -0.125077155 Si 0.374923117 -0.125077193 0.374922904 Si -0.125077183 0.374923034 0.374922983 Si 0.125076947 0.125077410 0.125077102 Si 0.625077040 0.625076950 0.125077158 Si 0.625077245 0.125077223 0.625077187 Si 0.125077344 0.625076971 0.625077133 kinetic energy (Ekin) = 0.00360651 Ry temperature = 54.23075233 K Ekin + Etot (const) = -62.17579746 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 2.5 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.60E-12, avg # of iterations = 6.0 total cpu time spent up to now is 2.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0254 -1.0254 -1.0254 -1.0204 -1.0204 -1.0203 3.6007 3.6007 3.6007 3.6035 3.6035 3.6035 6.7032 6.7032 6.7159 highest occupied level (ev): 6.7159 ! total energy = -62.17941520 Ry Harris-Foulkes estimate = -62.17941521 Ry estimated scf accuracy < 9.3E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00055411 0.00055212 0.00054622 atom 2 type 1 force = 0.00055594 0.00056113 0.00055020 atom 3 type 1 force = 0.00055724 0.00055141 0.00056554 atom 4 type 1 force = 0.00055865 0.00056085 0.00056431 atom 5 type 1 force = -0.00055429 -0.00055312 -0.00056202 atom 6 type 1 force = -0.00055816 -0.00055751 -0.00056049 atom 7 type 1 force = -0.00055868 -0.00055724 -0.00055086 atom 8 type 1 force = -0.00055480 -0.00055765 -0.00055291 Total force = 0.002726 Total SCF correction = 0.000118 Entering Dynamics: iteration = 16 time = 0.0155 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125290046 -0.125290184 -0.125290133 Si 0.374709929 0.374710224 -0.125289941 Si 0.374710382 -0.125289981 0.374710150 Si -0.125289962 0.374710269 0.374710220 Si 0.125289709 0.125290229 0.125289885 Si 0.625289806 0.625289694 0.125289935 Si 0.625290036 0.125290035 0.625289969 Si 0.125290146 0.625289715 0.625289915 kinetic energy (Ekin) = 0.00361777 Ry temperature = 54.39999866 K Ekin + Etot (const) = -62.17579743 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 2.7 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.7 secs total energy = -62.17934643 Ry Harris-Foulkes estimate = -62.17934664 Ry estimated scf accuracy < 0.00000028 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-10, avg # of iterations = 5.0 total cpu time spent up to now is 2.8 secs total energy = -62.17934645 Ry Harris-Foulkes estimate = -62.17934674 Ry estimated scf accuracy < 0.00000076 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0324 -1.0324 -1.0324 -1.0135 -1.0134 -1.0134 3.5967 3.5967 3.5968 3.6075 3.6075 3.6075 6.6915 6.6915 6.7394 highest occupied level (ev): 6.7394 ! total energy = -62.17934657 Ry Harris-Foulkes estimate = -62.17934657 Ry estimated scf accuracy < 4.1E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00207932 0.00208085 0.00207560 atom 2 type 1 force = 0.00207899 0.00208165 0.00207464 atom 3 type 1 force = 0.00208648 0.00208035 0.00208786 atom 4 type 1 force = 0.00208103 0.00208375 0.00208865 atom 5 type 1 force = -0.00208135 -0.00207777 -0.00207261 atom 6 type 1 force = -0.00208116 -0.00208308 -0.00207258 atom 7 type 1 force = -0.00208261 -0.00208783 -0.00209019 atom 8 type 1 force = -0.00208069 -0.00207792 -0.00209136 Total force = 0.010198 Total SCF correction = 0.000072 Entering Dynamics: iteration = 17 time = 0.0164 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125499662 -0.125499787 -0.125499767 Si 0.374500319 0.374500651 -0.125499542 Si 0.374500850 -0.125499575 0.374500600 Si -0.125499546 0.374500703 0.374500664 Si 0.125499276 0.125499858 0.125499486 Si 0.625499378 0.625499241 0.125499531 Si 0.625499630 0.125499642 0.625499542 Si 0.125499755 0.625499268 0.625499486 kinetic energy (Ekin) = 0.00354939 Ry temperature = 53.37172459 K Ekin + Etot (const) = -62.17579719 Ry Linear momentum : -0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 2.9 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.0 secs total energy = -62.17920172 Ry Harris-Foulkes estimate = -62.17920186 Ry estimated scf accuracy < 0.00000018 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.0 secs total energy = -62.17920174 Ry Harris-Foulkes estimate = -62.17920192 Ry estimated scf accuracy < 0.00000051 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0393 -1.0392 -1.0392 -1.0068 -1.0068 -1.0068 3.5928 3.5928 3.5929 3.6115 3.6115 3.6115 6.6800 6.6800 6.7626 highest occupied level (ev): 6.7626 ! total energy = -62.17920182 Ry Harris-Foulkes estimate = -62.17920182 Ry estimated scf accuracy < 1.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00357349 0.00356653 0.00356764 atom 2 type 1 force = 0.00356854 0.00357003 0.00357229 atom 3 type 1 force = 0.00357373 0.00357189 0.00357257 atom 4 type 1 force = 0.00356645 0.00357114 0.00356890 atom 5 type 1 force = -0.00357624 -0.00357593 -0.00356889 atom 6 type 1 force = -0.00356858 -0.00356306 -0.00356948 atom 7 type 1 force = -0.00356383 -0.00357706 -0.00356911 atom 8 type 1 force = -0.00357356 -0.00356354 -0.00357392 Total force = 0.017491 Total SCF correction = 0.000040 Entering Dynamics: iteration = 18 time = 0.0174 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125703793 -0.125703916 -0.125703925 Si 0.374296187 0.374296557 -0.125703660 Si 0.374296803 -0.125703687 0.374296535 Si -0.125703655 0.374296618 0.374296585 Si 0.125703354 0.125703999 0.125703609 Si 0.625703472 0.625703319 0.125703648 Si 0.625703754 0.125703759 0.625703637 Si 0.125703878 0.625703352 0.625703572 kinetic energy (Ekin) = 0.00340508 Ry temperature = 51.20175521 K Ekin + Etot (const) = -62.17579674 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 3.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.96E-11, avg # of iterations = 6.0 total cpu time spent up to now is 3.2 secs total energy = -62.17898786 Ry Harris-Foulkes estimate = -62.17898792 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.2 secs total energy = -62.17898787 Ry Harris-Foulkes estimate = -62.17898795 Ry estimated scf accuracy < 0.00000023 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2215 -1.0459 -1.0459 -1.0459 -1.0004 -1.0004 -1.0004 3.5890 3.5890 3.5890 3.6154 3.6154 3.6154 6.6688 6.6688 6.7851 highest occupied level (ev): 6.7851 ! total energy = -62.17898790 Ry Harris-Foulkes estimate = -62.17898790 Ry estimated scf accuracy < 6.2E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00500937 0.00500800 0.00500570 atom 2 type 1 force = 0.00500625 0.00500648 0.00500547 atom 3 type 1 force = 0.00500583 0.00500647 0.00500839 atom 4 type 1 force = 0.00500719 0.00500680 0.00500897 atom 5 type 1 force = -0.00500745 -0.00500832 -0.00500753 atom 6 type 1 force = -0.00500630 -0.00500611 -0.00500744 atom 7 type 1 force = -0.00500807 -0.00500708 -0.00500553 atom 8 type 1 force = -0.00500682 -0.00500624 -0.00500802 Total force = 0.024530 Total SCF correction = 0.000024 Entering Dynamics: iteration = 19 time = 0.0184 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125900234 -0.125900358 -0.125900400 Si 0.374099739 0.374100149 -0.125900095 Si 0.374100440 -0.125900114 0.374100157 Si -0.125900080 0.374100218 0.374100194 Si 0.125899746 0.125900452 0.125900046 Si 0.625899882 0.625899712 0.125900079 Si 0.625900191 0.125900190 0.625900048 Si 0.125900316 0.625899752 0.625899971 kinetic energy (Ekin) = 0.00319179 Ry temperature = 47.99461116 K Ekin + Etot (const) = -62.17579611 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 3.4 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 6.0 total cpu time spent up to now is 3.4 secs total energy = -62.17871466 Ry Harris-Foulkes estimate = -62.17871468 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 5.0 total cpu time spent up to now is 3.4 secs total energy = -62.17871467 Ry Harris-Foulkes estimate = -62.17871469 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 5.0 total cpu time spent up to now is 3.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2216 -1.0523 -1.0523 -1.0523 -0.9944 -0.9944 -0.9944 3.5853 3.5853 3.5853 3.6193 3.6193 3.6193 6.6581 6.6581 6.8069 highest occupied level (ev): 6.8069 ! total energy = -62.17871468 Ry Harris-Foulkes estimate = -62.17871468 Ry estimated scf accuracy < 1.9E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00637844 0.00637756 0.00637888 atom 2 type 1 force = 0.00637646 0.00637479 0.00637813 atom 3 type 1 force = 0.00637760 0.00638127 0.00637627 atom 4 type 1 force = 0.00637922 0.00637788 0.00637905 atom 5 type 1 force = -0.00637998 -0.00638069 -0.00637702 atom 6 type 1 force = -0.00637737 -0.00637811 -0.00637728 atom 7 type 1 force = -0.00637891 -0.00637612 -0.00637850 atom 8 type 1 force = -0.00637546 -0.00637658 -0.00637953 Total force = 0.031246 Total SCF correction = 0.000014 Entering Dynamics: iteration = 20 time = 0.0194 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126086885 -0.126087011 -0.126087083 Si 0.373913079 0.373913525 -0.126086740 Si 0.373913866 -0.126086747 0.373913566 Si -0.126086712 0.373913608 0.373913596 Si 0.126086345 0.126087111 0.126086694 Si 0.626086502 0.626086316 0.126086721 Si 0.626086836 0.126086834 0.626086669 Si 0.126086968 0.626086364 0.626086577 kinetic energy (Ekin) = 0.00291934 Ry temperature = 43.89784607 K Ekin + Etot (const) = -62.17579533 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 3.6 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.83E-12, avg # of iterations = 5.0 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2218 -1.0584 -1.0584 -1.0584 -0.9888 -0.9887 -0.9887 3.5818 3.5818 3.5818 3.6230 3.6230 3.6230 6.6479 6.6479 6.8276 highest occupied level (ev): 6.8276 ! total energy = -62.17839437 Ry Harris-Foulkes estimate = -62.17839437 Ry estimated scf accuracy < 7.8E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00766981 0.00766565 0.00765928 atom 2 type 1 force = 0.00767076 0.00767469 0.00766484 atom 3 type 1 force = 0.00767000 0.00766400 0.00767733 atom 4 type 1 force = 0.00766866 0.00767470 0.00767785 atom 5 type 1 force = -0.00766577 -0.00766577 -0.00767149 atom 6 type 1 force = -0.00767310 -0.00767319 -0.00767195 atom 7 type 1 force = -0.00767046 -0.00766890 -0.00766696 atom 8 type 1 force = -0.00766989 -0.00767117 -0.00766889 Total force = 0.037574 Total SCF correction = 0.000105 Entering Dynamics: iteration = 21 time = 0.0203 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126261763 -0.126261897 -0.126262010 Si 0.373738192 0.373738682 -0.126261619 Si 0.373739065 -0.126261615 0.373738759 Si -0.126261573 0.373738778 0.373738782 Si 0.126261177 0.126262004 0.126261567 Si 0.626261346 0.626261142 0.126261587 Si 0.626261708 0.126261707 0.626261522 Si 0.126261848 0.626261201 0.626261412 kinetic energy (Ekin) = 0.00259992 Ry temperature = 39.09477193 K Ekin + Etot (const) = -62.17579444 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 3.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.8 secs total energy = -62.17804091 Ry Harris-Foulkes estimate = -62.17804108 Ry estimated scf accuracy < 0.00000023 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 6.0 total cpu time spent up to now is 3.8 secs total energy = -62.17804092 Ry Harris-Foulkes estimate = -62.17804116 Ry estimated scf accuracy < 0.00000067 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 5.0 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2220 -1.0641 -1.0641 -1.0641 -0.9835 -0.9835 -0.9835 3.5785 3.5785 3.5785 3.6265 3.6265 3.6265 6.6384 6.6384 6.8470 highest occupied level (ev): 6.8470 ! total energy = -62.17804102 Ry Harris-Foulkes estimate = -62.17804103 Ry estimated scf accuracy < 3.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00887438 0.00887185 0.00886880 atom 2 type 1 force = 0.00888039 0.00886971 0.00887217 atom 3 type 1 force = 0.00886741 0.00887343 0.00886757 atom 4 type 1 force = 0.00886172 0.00886785 0.00887305 atom 5 type 1 force = -0.00887219 -0.00885541 -0.00887434 atom 6 type 1 force = -0.00887231 -0.00887786 -0.00887290 atom 7 type 1 force = -0.00887040 -0.00887187 -0.00886394 atom 8 type 1 force = -0.00886900 -0.00887771 -0.00887041 Total force = 0.043457 Total SCF correction = 0.000054 Entering Dynamics: iteration = 22 time = 0.0213 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126423020 -0.126423166 -0.126423324 Si 0.373576937 0.373577453 -0.126422881 Si 0.373577875 -0.126422864 0.373577564 Si -0.126422832 0.373577560 0.373577588 Si 0.126422392 0.126423304 0.126422819 Si 0.626422570 0.626422340 0.126422834 Si 0.626422964 0.126422962 0.626422769 Si 0.126423114 0.626422411 0.626422632 kinetic energy (Ekin) = 0.00224754 Ry temperature = 33.79603988 K Ekin + Etot (const) = -62.17579348 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 4.0 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 6.0 total cpu time spent up to now is 4.0 secs total energy = -62.17766984 Ry Harris-Foulkes estimate = -62.17766992 Ry estimated scf accuracy < 0.00000012 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4.1 secs total energy = -62.17766985 Ry Harris-Foulkes estimate = -62.17766996 Ry estimated scf accuracy < 0.00000032 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2222 -1.0693 -1.0693 -1.0693 -0.9788 -0.9788 -0.9788 3.5754 3.5754 3.5754 3.6298 3.6298 3.6298 6.6296 6.6296 6.8649 highest occupied level (ev): 6.8649 ! total energy = -62.17766990 Ry Harris-Foulkes estimate = -62.17766990 Ry estimated scf accuracy < 2.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00996710 0.00996874 0.00996897 atom 2 type 1 force = 0.00997567 0.00997087 0.00996933 atom 3 type 1 force = 0.00996884 0.00996945 0.00997066 atom 4 type 1 force = 0.00996730 0.00997085 0.00997068 atom 5 type 1 force = -0.00996889 -0.00996681 -0.00997146 atom 6 type 1 force = -0.00997181 -0.00997677 -0.00996740 atom 7 type 1 force = -0.00996888 -0.00996916 -0.00996906 atom 8 type 1 force = -0.00996934 -0.00996717 -0.00997172 Total force = 0.048842 Total SCF correction = 0.000044 Entering Dynamics: iteration = 23 time = 0.0223 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126568978 -0.126569133 -0.126569336 Si 0.373430994 0.373431529 -0.126568840 Si 0.373431987 -0.126568809 0.373431673 Si -0.126568792 0.373431646 0.373431698 Si 0.126568304 0.126569305 0.126568765 Si 0.626568489 0.626568225 0.126568781 Si 0.626568919 0.126568915 0.626568713 Si 0.126569078 0.626568323 0.626568545 kinetic energy (Ekin) = 0.00187741 Ry temperature = 28.23035740 K Ekin + Etot (const) = -62.17579249 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 4.3 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 7.0 total cpu time spent up to now is 4.3 secs total energy = -62.17729676 Ry Harris-Foulkes estimate = -62.17729679 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 6.0 total cpu time spent up to now is 4.4 secs total energy = -62.17729676 Ry Harris-Foulkes estimate = -62.17729681 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 5.0 total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2225 -1.0740 -1.0740 -1.0740 -0.9746 -0.9746 -0.9746 3.5726 3.5726 3.5726 3.6328 3.6328 3.6328 6.6217 6.6217 6.8811 highest occupied level (ev): 6.8811 ! total energy = -62.17729678 Ry Harris-Foulkes estimate = -62.17729678 Ry estimated scf accuracy < 7.1E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01095990 0.01095698 0.01096108 atom 2 type 1 force = 0.01095839 0.01095703 0.01096125 atom 3 type 1 force = 0.01095899 0.01096003 0.01095621 atom 4 type 1 force = 0.01095559 0.01095847 0.01095492 atom 5 type 1 force = -0.01095783 -0.01096218 -0.01095221 atom 6 type 1 force = -0.01095932 -0.01095607 -0.01095664 atom 7 type 1 force = -0.01095863 -0.01095815 -0.01095892 atom 8 type 1 force = -0.01095708 -0.01095610 -0.01096569 Total force = 0.053684 Total SCF correction = 0.000026 Entering Dynamics: iteration = 24 time = 0.0232 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126698113 -0.126698282 -0.126698523 Si 0.373301871 0.373302423 -0.126697974 Si 0.373302920 -0.126697932 0.373302599 Si -0.126697936 0.373302553 0.373302623 Si 0.126697397 0.126698480 0.126697900 Si 0.626697585 0.626697293 0.126697911 Si 0.626698053 0.126698048 0.626697837 Si 0.126698223 0.626697417 0.626697627 kinetic energy (Ekin) = 0.00150528 Ry temperature = 22.63466093 K Ekin + Etot (const) = -62.17579150 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 4.6 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 7.0 total cpu time spent up to now is 4.6 secs total energy = -62.17693735 Ry Harris-Foulkes estimate = -62.17693737 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 6.0 total cpu time spent up to now is 4.7 secs total energy = -62.17693735 Ry Harris-Foulkes estimate = -62.17693738 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 6.0 total cpu time spent up to now is 4.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2227 -1.0782 -1.0782 -1.0782 -0.9709 -0.9709 -0.9709 3.5701 3.5701 3.5701 3.6355 3.6355 3.6355 6.6147 6.6147 6.8955 highest occupied level (ev): 6.8955 ! total energy = -62.17693737 Ry Harris-Foulkes estimate = -62.17693737 Ry estimated scf accuracy < 7.1E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01182487 0.01182633 0.01182963 atom 2 type 1 force = 0.01182623 0.01182532 0.01182627 atom 3 type 1 force = 0.01182881 0.01182907 0.01182400 atom 4 type 1 force = 0.01183026 0.01182925 0.01183038 atom 5 type 1 force = -0.01182879 -0.01182968 -0.01182381 atom 6 type 1 force = -0.01182491 -0.01182895 -0.01182607 atom 7 type 1 force = -0.01182875 -0.01182772 -0.01183114 atom 8 type 1 force = -0.01182772 -0.01182361 -0.01182927 Total force = 0.057943 Total SCF correction = 0.000021 Entering Dynamics: iteration = 25 time = 0.0242 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126809097 -0.126809278 -0.126809553 Si 0.373190901 0.373191468 -0.126808956 Si 0.373192010 -0.126808898 0.373191675 Si -0.126808921 0.373191617 0.373191708 Si 0.126808333 0.126809498 0.126808886 Si 0.626808531 0.626808205 0.126808888 Si 0.626809030 0.126809026 0.626808801 Si 0.126809213 0.626808363 0.626808552 kinetic energy (Ekin) = 0.00114680 Ry temperature = 17.24437310 K Ekin + Etot (const) = -62.17579056 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 4.9 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.58E-12, avg # of iterations = 8.0 total cpu time spent up to now is 5.0 secs total energy = -62.17660663 Ry Harris-Foulkes estimate = -62.17660664 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 5.0 total cpu time spent up to now is 5.0 secs total energy = -62.17660663 Ry Harris-Foulkes estimate = -62.17660664 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 5.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2229 -1.0818 -1.0818 -1.0818 -0.9678 -0.9677 -0.9677 3.5679 3.5680 3.5680 3.6378 3.6378 3.6378 6.6087 6.6087 6.9078 highest occupied level (ev): 6.9078 ! total energy = -62.17660664 Ry Harris-Foulkes estimate = -62.17660664 Ry estimated scf accuracy < 4.9E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01257004 0.01256950 0.01257206 atom 2 type 1 force = 0.01257324 0.01257013 0.01257132 atom 3 type 1 force = 0.01256884 0.01257147 0.01256759 atom 4 type 1 force = 0.01257013 0.01257097 0.01257149 atom 5 type 1 force = -0.01257160 -0.01257127 -0.01257237 atom 6 type 1 force = -0.01256705 -0.01256872 -0.01257387 atom 7 type 1 force = -0.01257352 -0.01257153 -0.01256840 atom 8 type 1 force = -0.01257008 -0.01257054 -0.01256783 Total force = 0.061583 Total SCF correction = 0.000028 Entering Dynamics: iteration = 26 time = 0.0252 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126900787 -0.126900981 -0.126901285 Si 0.373099230 0.373099808 -0.126900641 Si 0.373100392 -0.126900567 0.373100041 Si -0.126900611 0.373099977 0.373100089 Si 0.126899973 0.126901219 0.126900574 Si 0.626900187 0.626899824 0.126900565 Si 0.626900708 0.126900707 0.626900472 Si 0.126900909 0.626900014 0.626900185 kinetic energy (Ekin) = 0.00081693 Ry temperature = 12.28412976 K Ekin + Etot (const) = -62.17578970 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 5.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 6.0 total cpu time spent up to now is 5.3 secs total energy = -62.17631824 Ry Harris-Foulkes estimate = -62.17631826 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 6.0 total cpu time spent up to now is 5.3 secs total energy = -62.17631824 Ry Harris-Foulkes estimate = -62.17631827 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-11, avg # of iterations = 6.0 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0848 -1.0847 -1.0847 -0.9652 -0.9652 -0.9652 3.5662 3.5662 3.5662 3.6397 3.6397 3.6397 6.6037 6.6037 6.9180 highest occupied level (ev): 6.9180 ! total energy = -62.17631825 Ry Harris-Foulkes estimate = -62.17631825 Ry estimated scf accuracy < 2.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01318282 0.01318083 0.01318203 atom 2 type 1 force = 0.01318160 0.01318028 0.01318035 atom 3 type 1 force = 0.01318150 0.01318469 0.01318190 atom 4 type 1 force = 0.01318123 0.01318131 0.01318292 atom 5 type 1 force = -0.01318217 -0.01318526 -0.01318165 atom 6 type 1 force = -0.01318071 -0.01317948 -0.01318352 atom 7 type 1 force = -0.01318311 -0.01318300 -0.01317966 atom 8 type 1 force = -0.01318116 -0.01317937 -0.01318236 Total force = 0.064577 Total SCF correction = 0.000017 Entering Dynamics: iteration = 27 time = 0.0261 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126972242 -0.126972452 -0.126972784 Si 0.373027792 0.373028379 -0.126972095 Si 0.373029007 -0.126971999 0.373028640 Si -0.126972069 0.373028570 0.373028705 Si 0.126971378 0.126972701 0.126972029 Si 0.626971612 0.626971213 0.126972006 Si 0.626972150 0.126972153 0.626971914 Si 0.126972372 0.626971435 0.626971585 kinetic energy (Ekin) = 0.00052929 Ry temperature = 7.95891596 K Ekin + Etot (const) = -62.17578896 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.68E-12, avg # of iterations = 6.0 total cpu time spent up to now is 5.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2232 -1.0871 -1.0870 -1.0870 -0.9632 -0.9632 -0.9632 3.5648 3.5648 3.5648 3.6412 3.6412 3.6413 6.5999 6.5999 6.9260 highest occupied level (ev): 6.9260 ! total energy = -62.17608405 Ry Harris-Foulkes estimate = -62.17608405 Ry estimated scf accuracy < 8.9E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01365556 0.01365273 0.01366764 atom 2 type 1 force = 0.01365824 0.01365796 0.01366871 atom 3 type 1 force = 0.01365477 0.01365495 0.01364231 atom 4 type 1 force = 0.01365677 0.01365967 0.01364682 atom 5 type 1 force = -0.01365756 -0.01365573 -0.01366018 atom 6 type 1 force = -0.01365849 -0.01366227 -0.01366263 atom 7 type 1 force = -0.01365463 -0.01364891 -0.01364999 atom 8 type 1 force = -0.01365467 -0.01365840 -0.01365268 Total force = 0.066902 Total SCF correction = 0.000113 Entering Dynamics: iteration = 28 time = 0.0271 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127022737 -0.127022967 -0.127023303 Si 0.372977318 0.372977914 -0.127022569 Si 0.372978581 -0.127022471 0.372978180 Si -0.127022565 0.372978129 0.372978268 Si 0.127021821 0.127023223 0.127022517 Si 0.627022071 0.627021632 0.127022476 Si 0.627022634 0.127022649 0.627022404 Si 0.127022877 0.627021891 0.627022028 kinetic energy (Ekin) = 0.00029569 Ry temperature = 4.44623939 K Ekin + Etot (const) = -62.17578836 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 5.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 6.0 total cpu time spent up to now is 5.9 secs total energy = -62.17591344 Ry Harris-Foulkes estimate = -62.17591364 Ry estimated scf accuracy < 0.00000029 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-10, avg # of iterations = 6.0 total cpu time spent up to now is 5.9 secs total energy = -62.17591343 Ry Harris-Foulkes estimate = -62.17591379 Ry estimated scf accuracy < 0.00000109 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-10, avg # of iterations = 5.0 total cpu time spent up to now is 5.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0887 -1.0887 -1.0887 -0.9618 -0.9618 -0.9618 3.5638 3.5638 3.5638 3.6423 3.6423 3.6423 6.5971 6.5971 6.9316 highest occupied level (ev): 6.9316 ! total energy = -62.17591358 Ry Harris-Foulkes estimate = -62.17591359 Ry estimated scf accuracy < 2.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01398496 0.01398681 0.01399555 atom 2 type 1 force = 0.01399274 0.01399000 0.01399635 atom 3 type 1 force = 0.01399511 0.01399377 0.01398331 atom 4 type 1 force = 0.01399131 0.01399353 0.01398798 atom 5 type 1 force = -0.01399279 -0.01399376 -0.01398422 atom 6 type 1 force = -0.01399293 -0.01399347 -0.01398691 atom 7 type 1 force = -0.01399263 -0.01398993 -0.01399615 atom 8 type 1 force = -0.01398577 -0.01398695 -0.01399591 Total force = 0.068541 Total SCF correction = 0.000055 Entering Dynamics: iteration = 29 time = 0.0281 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127051765 -0.127052012 -0.127052340 Si 0.372948323 0.372948923 -0.127051559 Si 0.372949637 -0.127051463 0.372949183 Si -0.127051585 0.372949168 0.372949302 Si 0.127050785 0.127052265 0.127051539 Si 0.627051053 0.627050571 0.127051477 Si 0.627051639 0.127051671 0.627051410 Si 0.127051914 0.627050878 0.627050989 kinetic energy (Ekin) = 0.00012566 Ry temperature = 1.88947979 K Ekin + Etot (const) = -62.17578793 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 6.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 6.0 total cpu time spent up to now is 6.2 secs total energy = -62.17581374 Ry Harris-Foulkes estimate = -62.17581380 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 6.0 total cpu time spent up to now is 6.3 secs total energy = -62.17581374 Ry Harris-Foulkes estimate = -62.17581384 Ry estimated scf accuracy < 0.00000031 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 6.0 total cpu time spent up to now is 6.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0896 -1.0896 -1.0896 -0.9610 -0.9610 -0.9610 3.5632 3.5632 3.5633 3.6429 3.6429 3.6429 6.5956 6.5956 6.9348 highest occupied level (ev): 6.9348 ! total energy = -62.17581379 Ry Harris-Foulkes estimate = -62.17581379 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01418006 0.01418157 0.01418824 atom 2 type 1 force = 0.01418311 0.01417746 0.01419166 atom 3 type 1 force = 0.01418235 0.01418867 0.01417341 atom 4 type 1 force = 0.01418562 0.01418284 0.01417739 atom 5 type 1 force = -0.01418634 -0.01418704 -0.01417932 atom 6 type 1 force = -0.01418304 -0.01418570 -0.01418104 atom 7 type 1 force = -0.01418774 -0.01418248 -0.01418615 atom 8 type 1 force = -0.01417401 -0.01417532 -0.01418420 Total force = 0.069481 Total SCF correction = 0.000049 Entering Dynamics: iteration = 30 time = 0.0290 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127059028 -0.127059290 -0.127059599 Si 0.372941098 0.372941693 -0.127058765 Si 0.372942462 -0.127058677 0.372941941 Si -0.127058831 0.372941976 0.372942097 Si 0.127057973 0.127059531 0.127058797 Si 0.627058264 0.627057736 0.127058710 Si 0.627058867 0.127058924 0.627058642 Si 0.127059195 0.627058107 0.627058177 kinetic energy (Ekin) = 0.00002611 Ry temperature = 0.39260509 K Ekin + Etot (const) = -62.17578768 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 6.5 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 6.0 total cpu time spent up to now is 6.6 secs total energy = -62.17578869 Ry Harris-Foulkes estimate = -62.17578870 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 5.0 total cpu time spent up to now is 6.6 secs total energy = -62.17578869 Ry Harris-Foulkes estimate = -62.17578871 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 5.0 total cpu time spent up to now is 6.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0899 -1.0898 -1.0898 -0.9608 -0.9608 -0.9608 3.5631 3.5631 3.5631 3.6431 3.6431 3.6431 6.5952 6.5952 6.9356 highest occupied level (ev): 6.9356 ! total energy = -62.17578870 Ry Harris-Foulkes estimate = -62.17578870 Ry estimated scf accuracy < 5.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01423249 0.01423173 0.01423259 atom 2 type 1 force = 0.01422719 0.01422404 0.01423124 atom 3 type 1 force = 0.01423029 0.01423655 0.01422736 atom 4 type 1 force = 0.01423122 0.01422925 0.01423030 atom 5 type 1 force = -0.01423279 -0.01423403 -0.01422642 atom 6 type 1 force = -0.01422976 -0.01423043 -0.01422942 atom 7 type 1 force = -0.01423098 -0.01423110 -0.01423128 atom 8 type 1 force = -0.01422766 -0.01422602 -0.01423438 Total force = 0.069714 Total SCF correction = 0.000026 Entering Dynamics: iteration = 31 time = 0.0300 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127044445 -0.127044723 -0.127045012 Si 0.372955711 0.372956297 -0.127044128 Si 0.372957129 -0.127044038 0.372956538 Si -0.127044232 0.372956626 0.372956735 Si 0.127043316 0.127044948 0.127044219 Si 0.627043633 0.627043058 0.127044102 Si 0.627044252 0.127044333 0.627044029 Si 0.127044637 0.627043500 0.627043517 kinetic energy (Ekin) = 0.00000109 Ry temperature = 0.01632813 K Ekin + Etot (const) = -62.17578761 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 6.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 6.0 total cpu time spent up to now is 6.9 secs total energy = -62.17583930 Ry Harris-Foulkes estimate = -62.17583936 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 5.0 total cpu time spent up to now is 6.9 secs total energy = -62.17583930 Ry Harris-Foulkes estimate = -62.17583939 Ry estimated scf accuracy < 0.00000025 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 5.0 total cpu time spent up to now is 6.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0894 -1.0894 -1.0894 -0.9612 -0.9612 -0.9612 3.5634 3.5634 3.5634 3.6428 3.6428 3.6428 6.5960 6.5960 6.9340 highest occupied level (ev): 6.9340 ! total energy = -62.17583934 Ry Harris-Foulkes estimate = -62.17583934 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01412911 0.01413062 0.01413782 atom 2 type 1 force = 0.01413633 0.01412714 0.01413479 atom 3 type 1 force = 0.01413958 0.01414151 0.01412924 atom 4 type 1 force = 0.01412969 0.01413545 0.01413317 atom 5 type 1 force = -0.01413737 -0.01413722 -0.01412459 atom 6 type 1 force = -0.01413489 -0.01413641 -0.01413096 atom 7 type 1 force = -0.01413348 -0.01413434 -0.01414041 atom 8 type 1 force = -0.01412897 -0.01412675 -0.01413906 Total force = 0.069241 Total SCF correction = 0.000046 Entering Dynamics: iteration = 32 time = 0.0310 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127008175 -0.127008466 -0.127008724 Si 0.372992022 0.372992584 -0.127007794 Si 0.372993501 -0.127007693 0.372992822 Si -0.127007946 0.372992972 0.372993066 Si 0.127006958 0.127008666 0.127007959 Si 0.627007306 0.627006682 0.127007804 Si 0.627007942 0.127008047 0.627007712 Si 0.127008392 0.627007208 0.627007154 kinetic energy (Ekin) = 0.00005160 Ry temperature = 0.77587015 K Ekin + Etot (const) = -62.17578774 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 7.1 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.68E-11, avg # of iterations = 8.0 total cpu time spent up to now is 7.2 secs total energy = -62.17596358 Ry Harris-Foulkes estimate = -62.17596369 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-10, avg # of iterations = 5.0 total cpu time spent up to now is 7.2 secs total energy = -62.17596358 Ry Harris-Foulkes estimate = -62.17596375 Ry estimated scf accuracy < 0.00000049 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-10, avg # of iterations = 5.0 total cpu time spent up to now is 7.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0882 -1.0882 -1.0882 -0.9622 -0.9622 -0.9622 3.5641 3.5641 3.5641 3.6420 3.6420 3.6420 6.5979 6.5979 6.9299 highest occupied level (ev): 6.9299 ! total energy = -62.17596366 Ry Harris-Foulkes estimate = -62.17596366 Ry estimated scf accuracy < 2.1E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01389515 0.01389219 0.01389715 atom 2 type 1 force = 0.01389007 0.01389157 0.01389581 atom 3 type 1 force = 0.01389323 0.01389555 0.01389098 atom 4 type 1 force = 0.01389513 0.01389485 0.01389011 atom 5 type 1 force = -0.01389433 -0.01390078 -0.01389133 atom 6 type 1 force = -0.01389336 -0.01389608 -0.01389801 atom 7 type 1 force = -0.01389310 -0.01389139 -0.01389264 atom 8 type 1 force = -0.01389279 -0.01388591 -0.01389206 Total force = 0.068064 Total SCF correction = 0.000055 Entering Dynamics: iteration = 33 time = 0.0319 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126950576 -0.126950886 -0.126951105 Si 0.373049654 0.373050195 -0.126950131 Si 0.373051197 -0.126950019 0.373050428 Si -0.126950331 0.373050647 0.373050719 Si 0.126949273 0.126951046 0.126950378 Si 0.626949653 0.626948975 0.126950174 Si 0.626950307 0.126950438 0.626950070 Si 0.126950822 0.626949603 0.626949467 kinetic energy (Ekin) = 0.00017560 Ry temperature = 2.64045599 K Ekin + Etot (const) = -62.17578806 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 7.4 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 7.0 total cpu time spent up to now is 7.5 secs total energy = -62.17615651 Ry Harris-Foulkes estimate = -62.17615664 Ry estimated scf accuracy < 0.00000018 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 6.0 total cpu time spent up to now is 7.5 secs total energy = -62.17615651 Ry Harris-Foulkes estimate = -62.17615673 Ry estimated scf accuracy < 0.00000063 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 5.0 total cpu time spent up to now is 7.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0864 -1.0863 -1.0863 -0.9638 -0.9638 -0.9638 3.5652 3.5652 3.5652 3.6408 3.6408 3.6408 6.6010 6.6010 6.9235 highest occupied level (ev): 6.9235 ! total energy = -62.17615661 Ry Harris-Foulkes estimate = -62.17615661 Ry estimated scf accuracy < 1.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01351502 0.01350431 0.01351408 atom 2 type 1 force = 0.01351299 0.01351722 0.01351173 atom 3 type 1 force = 0.01350793 0.01351765 0.01351013 atom 4 type 1 force = 0.01350870 0.01350599 0.01350990 atom 5 type 1 force = -0.01351378 -0.01351504 -0.01351255 atom 6 type 1 force = -0.01351015 -0.01350675 -0.01351066 atom 7 type 1 force = -0.01350902 -0.01351368 -0.01350678 atom 8 type 1 force = -0.01351168 -0.01350970 -0.01351585 Total force = 0.066192 Total SCF correction = 0.000029 Entering Dynamics: iteration = 34 time = 0.0329 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126872233 -0.126872577 -0.126872742 Si 0.373128028 0.373128554 -0.126871728 Si 0.373129627 -0.126871596 0.373128772 Si -0.126871981 0.373129052 0.373129108 Si 0.126870845 0.126872682 0.126872055 Si 0.626871264 0.626870537 0.126871805 Si 0.626871936 0.126872086 0.626871696 Si 0.126872513 0.626871262 0.626871035 kinetic energy (Ekin) = 0.00036806 Ry temperature = 5.53442875 K Ekin + Etot (const) = -62.17578855 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 7.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.15E-11, avg # of iterations = 7.0 total cpu time spent up to now is 7.8 secs total energy = -62.17641031 Ry Harris-Foulkes estimate = -62.17641035 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 5.0 total cpu time spent up to now is 7.9 secs total energy = -62.17641031 Ry Harris-Foulkes estimate = -62.17641037 Ry estimated scf accuracy < 0.00000017 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.0 total cpu time spent up to now is 7.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2230 -1.0838 -1.0838 -1.0838 -0.9660 -0.9660 -0.9660 3.5667 3.5667 3.5667 3.6391 3.6391 3.6391 6.6053 6.6053 6.9148 highest occupied level (ev): 6.9148 ! total energy = -62.17641034 Ry Harris-Foulkes estimate = -62.17641034 Ry estimated scf accuracy < 1.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01299004 0.01298663 0.01299599 atom 2 type 1 force = 0.01298797 0.01299048 0.01299000 atom 3 type 1 force = 0.01299144 0.01298924 0.01298500 atom 4 type 1 force = 0.01298971 0.01299393 0.01298929 atom 5 type 1 force = -0.01299225 -0.01299231 -0.01298443 atom 6 type 1 force = -0.01299029 -0.01299044 -0.01299773 atom 7 type 1 force = -0.01298612 -0.01299206 -0.01298947 atom 8 type 1 force = -0.01299051 -0.01298546 -0.01298864 Total force = 0.063638 Total SCF correction = 0.000031 Entering Dynamics: iteration = 35 time = 0.0339 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126773950 -0.126774335 -0.126774431 Si 0.373226337 0.373226852 -0.126773387 Si 0.373227999 -0.126773236 0.373227046 Si -0.126773692 0.373227403 0.373227434 Si 0.126772475 0.126774376 0.126773803 Si 0.626772934 0.626772159 0.126773485 Si 0.626773633 0.126773792 0.626773384 Si 0.126774264 0.626772988 0.626772665 kinetic energy (Ekin) = 0.00062114 Ry temperature = 9.33997711 K Ekin + Etot (const) = -62.17578920 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 8.1 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 7.0 total cpu time spent up to now is 8.2 secs total energy = -62.17671446 Ry Harris-Foulkes estimate = -62.17671449 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 6.0 total cpu time spent up to now is 8.2 secs total energy = -62.17671446 Ry Harris-Foulkes estimate = -62.17671450 Ry estimated scf accuracy < 0.00000012 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 5.0 total cpu time spent up to now is 8.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2228 -1.0807 -1.0806 -1.0806 -0.9688 -0.9688 -0.9687 3.5686 3.5686 3.5686 3.6370 3.6370 3.6371 6.6106 6.6106 6.9039 highest occupied level (ev): 6.9039 ! total energy = -62.17671448 Ry Harris-Foulkes estimate = -62.17671448 Ry estimated scf accuracy < 5.4E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01233243 0.01233270 0.01233436 atom 2 type 1 force = 0.01233378 0.01233184 0.01233168 atom 3 type 1 force = 0.01233432 0.01233568 0.01233209 atom 4 type 1 force = 0.01233343 0.01233347 0.01233707 atom 5 type 1 force = -0.01233539 -0.01233636 -0.01233145 atom 6 type 1 force = -0.01233349 -0.01233239 -0.01233783 atom 7 type 1 force = -0.01233167 -0.01233352 -0.01233161 atom 8 type 1 force = -0.01233339 -0.01233143 -0.01233430 Total force = 0.060422 Total SCF correction = 0.000027 Entering Dynamics: iteration = 36 time = 0.0348 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126656738 -0.126657162 -0.126657188 Si 0.373343578 0.373344080 -0.126656117 Si 0.373345303 -0.126655941 0.373344250 Si -0.126656473 0.373344684 0.373344698 Si 0.126655171 0.126657133 0.126656622 Si 0.626655674 0.626654852 0.126656228 Si 0.626656401 0.126656567 0.626656144 Si 0.126657084 0.626655786 0.626655363 kinetic energy (Ekin) = 0.00092449 Ry temperature = 13.90148949 K Ekin + Etot (const) = -62.17578999 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 7.0 total cpu time spent up to now is 8.5 secs total energy = -62.17705650 Ry Harris-Foulkes estimate = -62.17705653 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 6.0 total cpu time spent up to now is 8.5 secs total energy = -62.17705650 Ry Harris-Foulkes estimate = -62.17705654 Ry estimated scf accuracy < 0.00000011 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 6.0 total cpu time spent up to now is 8.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2226 -1.0769 -1.0769 -1.0768 -0.9721 -0.9721 -0.9721 3.5709 3.5709 3.5709 3.6346 3.6346 3.6346 6.6169 6.6169 6.8908 highest occupied level (ev): 6.8908 ! total energy = -62.17705652 Ry Harris-Foulkes estimate = -62.17705652 Ry estimated scf accuracy < 6.5E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01154940 0.01154614 0.01154702 atom 2 type 1 force = 0.01154508 0.01154633 0.01154636 atom 3 type 1 force = 0.01154741 0.01155067 0.01154601 atom 4 type 1 force = 0.01154670 0.01154597 0.01154864 atom 5 type 1 force = -0.01154775 -0.01155070 -0.01155030 atom 6 type 1 force = -0.01154736 -0.01154486 -0.01155197 atom 7 type 1 force = -0.01154665 -0.01154675 -0.01154052 atom 8 type 1 force = -0.01154683 -0.01154680 -0.01154523 Total force = 0.056569 Total SCF correction = 0.000022 Entering Dynamics: iteration = 37 time = 0.0358 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126521798 -0.126522267 -0.126522221 Si 0.373478540 0.373479030 -0.126521124 Si 0.373480331 -0.126520916 0.373479176 Si -0.126521530 0.373479688 0.373479688 Si 0.126520142 0.126522162 0.126521712 Si 0.626520689 0.626519824 0.126521239 Si 0.626521446 0.126521619 0.626521189 Si 0.126522180 0.626520861 0.626520340 kinetic energy (Ekin) = 0.00126565 Ry temperature = 19.03137036 K Ekin + Etot (const) = -62.17579087 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 8.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.74E-12, avg # of iterations = 7.0 total cpu time spent up to now is 8.8 secs total energy = -62.17742228 Ry Harris-Foulkes estimate = -62.17742230 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8.8 secs total energy = -62.17742229 Ry Harris-Foulkes estimate = -62.17742231 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-11, avg # of iterations = 5.0 total cpu time spent up to now is 8.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2224 -1.0725 -1.0725 -1.0725 -0.9760 -0.9760 -0.9759 3.5735 3.5735 3.5735 3.6318 3.6318 3.6318 6.6243 6.6243 6.8758 highest occupied level (ev): 6.8758 ! total energy = -62.17742230 Ry Harris-Foulkes estimate = -62.17742230 Ry estimated scf accuracy < 3.2E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01063730 0.01063545 0.01063761 atom 2 type 1 force = 0.01063586 0.01063407 0.01063473 atom 3 type 1 force = 0.01063572 0.01063910 0.01063537 atom 4 type 1 force = 0.01063773 0.01063848 0.01063899 atom 5 type 1 force = -0.01063827 -0.01063863 -0.01063763 atom 6 type 1 force = -0.01063668 -0.01063726 -0.01063694 atom 7 type 1 force = -0.01063586 -0.01063527 -0.01063602 atom 8 type 1 force = -0.01063578 -0.01063595 -0.01063610 Total force = 0.052109 Total SCF correction = 0.000017 Entering Dynamics: iteration = 38 time = 0.0368 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126370531 -0.126371047 -0.126370925 Si 0.373629827 0.373630302 -0.126369807 Si 0.373631685 -0.126369561 0.373630427 Si -0.126370258 0.373631021 0.373631008 Si 0.126368783 0.126370860 0.126370474 Si 0.626369377 0.626368469 0.126369923 Si 0.626370165 0.126370346 0.626369909 Si 0.126370951 0.626369610 0.626368991 kinetic energy (Ekin) = 0.00163046 Ry temperature = 24.51705783 K Ekin + Etot (const) = -62.17579184 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 9.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.88E-12, avg # of iterations = 6.0 total cpu time spent up to now is 9.2 secs total energy = -62.17779651 Ry Harris-Foulkes estimate = -62.17779652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 6.0 total cpu time spent up to now is 9.3 secs total energy = -62.17779651 Ry Harris-Foulkes estimate = -62.17779653 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 9.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2222 -1.0676 -1.0676 -1.0676 -0.9804 -0.9803 -0.9803 3.5764 3.5764 3.5764 3.6287 3.6287 3.6287 6.6325 6.6325 6.8590 highest occupied level (ev): 6.8590 ! total energy = -62.17779652 Ry Harris-Foulkes estimate = -62.17779652 Ry estimated scf accuracy < 5.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00960991 0.00960819 0.00961670 atom 2 type 1 force = 0.00960762 0.00960492 0.00961381 atom 3 type 1 force = 0.00961066 0.00961322 0.00960215 atom 4 type 1 force = 0.00961114 0.00961263 0.00960687 atom 5 type 1 force = -0.00961244 -0.00961376 -0.00960599 atom 6 type 1 force = -0.00961093 -0.00961136 -0.00960774 atom 7 type 1 force = -0.00960780 -0.00960758 -0.00961253 atom 8 type 1 force = -0.00960815 -0.00960627 -0.00961327 Total force = 0.047078 Total SCF correction = 0.000026 Entering Dynamics: iteration = 39 time = 0.0377 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126204513 -0.126205079 -0.126204869 Si 0.373795862 0.373796318 -0.126203734 Si 0.373797791 -0.126203450 0.373796416 Si -0.126204234 0.373797110 0.373797075 Si 0.126202670 0.126204802 0.126204491 Si 0.626203314 0.626202360 0.126203859 Si 0.626204137 0.126204326 0.626203875 Si 0.126204974 0.626203614 0.626202886 kinetic energy (Ekin) = 0.00200369 Ry temperature = 30.12922225 K Ekin + Etot (const) = -62.17579283 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 9.7 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 5.0 total cpu time spent up to now is 9.8 secs total energy = -62.17816337 Ry Harris-Foulkes estimate = -62.17816339 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 6.0 total cpu time spent up to now is 9.8 secs total energy = -62.17816337 Ry Harris-Foulkes estimate = -62.17816340 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 5.0 total cpu time spent up to now is 9.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2220 -1.0622 -1.0622 -1.0622 -0.9852 -0.9852 -0.9852 3.5796 3.5796 3.5796 3.6253 3.6253 3.6253 6.6415 6.6415 6.8406 highest occupied level (ev): 6.8406 ! total energy = -62.17816338 Ry Harris-Foulkes estimate = -62.17816338 Ry estimated scf accuracy < 2.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00847518 0.00847534 0.00847840 atom 2 type 1 force = 0.00847400 0.00846927 0.00847712 atom 3 type 1 force = 0.00847543 0.00847793 0.00846762 atom 4 type 1 force = 0.00847568 0.00847748 0.00847697 atom 5 type 1 force = -0.00847929 -0.00847748 -0.00847573 atom 6 type 1 force = -0.00847330 -0.00847678 -0.00847751 atom 7 type 1 force = -0.00847572 -0.00847566 -0.00847294 atom 8 type 1 force = -0.00847199 -0.00847009 -0.00847392 Total force = 0.041519 Total SCF correction = 0.000013 Entering Dynamics: iteration = 40 time = 0.0387 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126025486 -0.126026102 -0.126025798 Si 0.373974903 0.373975334 -0.126024648 Si 0.373976906 -0.126024326 0.373975403 Si -0.126025201 0.373976210 0.373976153 Si 0.126023542 0.126025731 0.126025498 Si 0.626024244 0.626023240 0.126024783 Si 0.626025099 0.126025296 0.626024834 Si 0.126025993 0.626024616 0.626023775 kinetic energy (Ekin) = 0.00236956 Ry temperature = 35.63083068 K Ekin + Etot (const) = -62.17579382 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 10.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.07E-12, avg # of iterations = 6.0 total cpu time spent up to now is 10.3 secs total energy = -62.17850720 Ry Harris-Foulkes estimate = -62.17850721 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 5.0 total cpu time spent up to now is 10.3 secs total energy = -62.17850720 Ry Harris-Foulkes estimate = -62.17850721 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 10.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2217 -1.0564 -1.0564 -1.0564 -0.9906 -0.9906 -0.9906 3.5830 3.5830 3.5830 3.6217 3.6217 3.6218 6.6513 6.6513 6.8207 highest occupied level (ev): 6.8207 ! total energy = -62.17850721 Ry Harris-Foulkes estimate = -62.17850721 Ry estimated scf accuracy < 2.2E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00724348 0.00724092 0.00724534 atom 2 type 1 force = 0.00723957 0.00723855 0.00724441 atom 3 type 1 force = 0.00724288 0.00724581 0.00723782 atom 4 type 1 force = 0.00724248 0.00724343 0.00724112 atom 5 type 1 force = -0.00724509 -0.00724575 -0.00724296 atom 6 type 1 force = -0.00724288 -0.00724240 -0.00724434 atom 7 type 1 force = -0.00724114 -0.00724192 -0.00723797 atom 8 type 1 force = -0.00723930 -0.00723863 -0.00724342 Total force = 0.035479 Total SCF correction = 0.000016 Entering Dynamics: iteration = 41 time = 0.0397 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125835341 -0.125836010 -0.125835607 Si 0.374165057 0.374165460 -0.125834443 Si 0.374167138 -0.125834080 0.374165500 Si -0.125835050 0.374166429 0.374166345 Si 0.125833293 0.125835539 0.125835388 Si 0.625834056 0.625833004 0.125834588 Si 0.625834947 0.125835150 0.625834684 Si 0.125835900 0.625834508 0.625833545 kinetic energy (Ekin) = 0.00271244 Ry temperature = 40.78665629 K Ekin + Etot (const) = -62.17579477 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 10.7 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-12, avg # of iterations = 5.0 total cpu time spent up to now is 10.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2216 -1.0502 -1.0502 -1.0502 -0.9964 -0.9964 -0.9963 3.5866 3.5866 3.5866 3.6180 3.6180 3.6180 6.6616 6.6616 6.7996 highest occupied level (ev): 6.7996 ! total energy = -62.17881307 Ry Harris-Foulkes estimate = -62.17881307 Ry estimated scf accuracy < 5.1E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00592391 0.00592213 0.00591599 atom 2 type 1 force = 0.00591951 0.00591688 0.00591377 atom 3 type 1 force = 0.00592327 0.00592747 0.00592539 atom 4 type 1 force = 0.00592241 0.00592265 0.00593396 atom 5 type 1 force = -0.00592551 -0.00592696 -0.00592052 atom 6 type 1 force = -0.00592111 -0.00592069 -0.00592101 atom 7 type 1 force = -0.00592159 -0.00592169 -0.00592297 atom 8 type 1 force = -0.00592089 -0.00591980 -0.00592461 Total force = 0.029013 Total SCF correction = 0.000089 Entering Dynamics: iteration = 42 time = 0.0406 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125636103 -0.125636828 -0.125636334 Si 0.374364297 0.374364669 -0.125635161 Si 0.374366462 -0.125634736 0.374364691 Si -0.125635809 0.374365739 0.374365646 Si 0.125633949 0.125636249 0.125636191 Si 0.625634780 0.625633679 0.125635304 Si 0.625635705 0.125635915 0.625635443 Si 0.125636719 0.625635314 0.625634221 kinetic energy (Ekin) = 0.00301745 Ry temperature = 45.37308728 K Ekin + Etot (const) = -62.17579562 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 11.0 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 5.0 total cpu time spent up to now is 11.0 secs total energy = -62.17906738 Ry Harris-Foulkes estimate = -62.17906753 Ry estimated scf accuracy < 0.00000019 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 6.0 total cpu time spent up to now is 11.0 secs total energy = -62.17906740 Ry Harris-Foulkes estimate = -62.17906760 Ry estimated scf accuracy < 0.00000057 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 5.0 total cpu time spent up to now is 11.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2214 -1.0437 -1.0437 -1.0437 -1.0025 -1.0025 -1.0025 3.5903 3.5903 3.5903 3.6141 3.6141 3.6141 6.6725 6.6725 6.7776 highest occupied level (ev): 6.7776 ! total energy = -62.17906748 Ry Harris-Foulkes estimate = -62.17906748 Ry estimated scf accuracy < 6.3E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00453367 0.00452555 0.00452582 atom 2 type 1 force = 0.00452119 0.00452421 0.00452648 atom 3 type 1 force = 0.00453362 0.00453544 0.00452581 atom 4 type 1 force = 0.00452166 0.00452515 0.00453241 atom 5 type 1 force = -0.00453075 -0.00453548 -0.00452981 atom 6 type 1 force = -0.00452631 -0.00452311 -0.00453208 atom 7 type 1 force = -0.00452868 -0.00452557 -0.00452030 atom 8 type 1 force = -0.00452440 -0.00452618 -0.00452833 Total force = 0.022181 Total SCF correction = 0.000026 Entering Dynamics: iteration = 43 time = 0.0416 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125429906 -0.125430700 -0.125430115 Si 0.374570477 0.374570822 -0.125428931 Si 0.374572745 -0.125428430 0.374570830 Si -0.125429628 0.374571995 0.374571904 Si 0.125427650 0.125429997 0.125430040 Si 0.625428557 0.625427412 0.125429063 Si 0.625429511 0.125429733 0.625429263 Si 0.125430593 0.625429172 0.625427946 kinetic energy (Ekin) = 0.00327114 Ry temperature = 49.18771716 K Ekin + Etot (const) = -62.17579635 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 11.4 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11.5 secs total energy = -62.17925893 Ry Harris-Foulkes estimate = -62.17925897 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11.5 secs total energy = -62.17925894 Ry Harris-Foulkes estimate = -62.17925899 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 11.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0370 -1.0369 -1.0369 -1.0090 -1.0090 -1.0090 3.5941 3.5942 3.5942 3.6101 3.6101 3.6102 6.6838 6.6838 6.7548 highest occupied level (ev): 6.7548 ! total energy = -62.17925896 Ry Harris-Foulkes estimate = -62.17925896 Ry estimated scf accuracy < 8.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00307478 0.00307055 0.00307303 atom 2 type 1 force = 0.00306806 0.00306848 0.00307052 atom 3 type 1 force = 0.00307336 0.00307540 0.00306853 atom 4 type 1 force = 0.00306942 0.00307123 0.00307406 atom 5 type 1 force = -0.00307490 -0.00307514 -0.00307127 atom 6 type 1 force = -0.00307152 -0.00307136 -0.00307170 atom 7 type 1 force = -0.00307158 -0.00307256 -0.00307150 atom 8 type 1 force = -0.00306762 -0.00306660 -0.00307167 Total force = 0.015047 Total SCF correction = 0.000034 Entering Dynamics: iteration = 44 time = 0.0426 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125218989 -0.125219859 -0.125219179 Si 0.374781366 0.374781684 -0.125217987 Si 0.374783746 -0.125217403 0.374781678 Si -0.125218735 0.374782964 0.374782881 Si 0.125216632 0.125219025 0.125219175 Si 0.625217619 0.625216431 0.125218108 Si 0.625218603 0.125218835 0.625218368 Si 0.125219758 0.625218323 0.625216956 kinetic energy (Ekin) = 0.00346204 Ry temperature = 52.05835655 K Ekin + Etot (const) = -62.17579692 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 11.8 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11.9 secs total energy = -62.17937857 Ry Harris-Foulkes estimate = -62.17937859 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11.9 secs total energy = -62.17937857 Ry Harris-Foulkes estimate = -62.17937860 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 5.0 total cpu time spent up to now is 11.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0300 -1.0300 -1.0300 -1.0158 -1.0158 -1.0157 3.5981 3.5981 3.5981 3.6061 3.6061 3.6062 6.6954 6.6954 6.7315 highest occupied level (ev): 6.7315 ! total energy = -62.17937858 Ry Harris-Foulkes estimate = -62.17937858 Ry estimated scf accuracy < 9.1E-11 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00157129 0.00156709 0.00156931 atom 2 type 1 force = 0.00156446 0.00156528 0.00156913 atom 3 type 1 force = 0.00156998 0.00157248 0.00156547 atom 4 type 1 force = 0.00156921 0.00156992 0.00157085 atom 5 type 1 force = -0.00157313 -0.00157228 -0.00156867 atom 6 type 1 force = -0.00156940 -0.00156888 -0.00156960 atom 7 type 1 force = -0.00156770 -0.00156833 -0.00156657 atom 8 type 1 force = -0.00156471 -0.00156530 -0.00156993 Total force = 0.007685 Total SCF correction = 0.000005 Entering Dynamics: iteration = 45 time = 0.0435 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125005660 -0.125006612 -0.125005834 Si 0.374994657 0.374994950 -0.125004636 Si 0.374997156 -0.125003963 0.374994930 Si -0.125005434 0.374996344 0.374996268 Si 0.125003198 0.125005640 0.125005902 Si 0.625004272 0.625003041 0.125004743 Si 0.625005289 0.125005530 0.625005069 Si 0.125006522 0.625005071 0.625003557 kinetic energy (Ekin) = 0.00358128 Ry temperature = 53.85127152 K Ekin + Etot (const) = -62.17579730 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 12.2 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-12, avg # of iterations = 6.0 total cpu time spent up to now is 12.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0230 -1.0230 -1.0230 -1.0227 -1.0227 -1.0227 3.6020 3.6020 3.6020 3.6022 3.6022 3.6022 6.7072 6.7072 6.7080 highest occupied level (ev): 6.7080 ! total energy = -62.17942043 Ry Harris-Foulkes estimate = -62.17942043 Ry estimated scf accuracy < 4.6E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00003707 0.00003283 0.00003929 atom 2 type 1 force = 0.00003088 0.00003010 0.00003755 atom 3 type 1 force = 0.00003811 0.00004034 0.00002770 atom 4 type 1 force = 0.00003356 0.00003637 0.00003511 atom 5 type 1 force = -0.00003850 -0.00004017 -0.00002802 atom 6 type 1 force = -0.00003521 -0.00003383 -0.00002798 atom 7 type 1 force = -0.00003453 -0.00003421 -0.00004025 atom 8 type 1 force = -0.00003138 -0.00003144 -0.00004340 Total force = 0.000172 Total SCF correction = 0.000078 SCF correction compared to forces is large: reduce conv_thr to get better values Entering Dynamics: iteration = 46 time = 0.0445 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124792275 -0.124793315 -0.124792429 Si 0.375207995 0.375208261 -0.124791226 Si 0.375210625 -0.124790461 0.375208224 Si -0.124792081 0.375209779 0.375209710 Si 0.124789706 0.124792194 0.124792586 Si 0.624790871 0.624789599 0.124791336 Si 0.624791922 0.124792172 0.624791708 Si 0.124793237 0.624791771 0.624790091 kinetic energy (Ekin) = 0.00362295 Ry temperature = 54.47795218 K Ekin + Etot (const) = -62.17579747 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 12.6 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 5.0 total cpu time spent up to now is 12.6 secs total energy = -62.17938188 Ry Harris-Foulkes estimate = -62.17938197 Ry estimated scf accuracy < 0.00000013 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 6.0 total cpu time spent up to now is 12.7 secs total energy = -62.17938189 Ry Harris-Foulkes estimate = -62.17938202 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 6.0 total cpu time spent up to now is 12.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0298 -1.0298 -1.0298 -1.0160 -1.0160 -1.0160 3.5983 3.5983 3.5983 3.6059 3.6059 3.6059 6.6845 6.7189 6.7189 highest occupied level (ev): 6.7189 ! total energy = -62.17938194 Ry Harris-Foulkes estimate = -62.17938195 Ry estimated scf accuracy < 5.1E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00151048 -0.00151656 -0.00151274 atom 2 type 1 force = -0.00151869 -0.00151774 -0.00151495 atom 3 type 1 force = -0.00151028 -0.00150777 -0.00151693 atom 4 type 1 force = -0.00151515 -0.00151259 -0.00150913 atom 5 type 1 force = 0.00151103 0.00150847 0.00151241 atom 6 type 1 force = 0.00151154 0.00151491 0.00151169 atom 7 type 1 force = 0.00151439 0.00151275 0.00151754 atom 8 type 1 force = 0.00151765 0.00151853 0.00151210 Total force = 0.007415 Total SCF correction = 0.000027 Entering Dynamics: iteration = 47 time = 0.0455 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124581208 -0.124582346 -0.124581346 Si 0.375419002 0.375419243 -0.124580142 Si 0.375421775 -0.124579274 0.375419189 Si -0.124581053 0.375420893 0.375420835 Si 0.124578533 0.124581062 0.124581592 Si 0.624579790 0.624578483 0.124580248 Si 0.624580879 0.124581136 0.624580677 Si 0.124582283 0.624580802 0.624578946 kinetic energy (Ekin) = 0.00358452 Ry temperature = 53.89996825 K Ekin + Etot (const) = -62.17579743 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 13.0 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 5.0 total cpu time spent up to now is 13.0 secs total energy = -62.17926407 Ry Harris-Foulkes estimate = -62.17926412 Ry estimated scf accuracy < 0.00000007 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 6.0 total cpu time spent up to now is 13.1 secs total energy = -62.17926408 Ry Harris-Foulkes estimate = -62.17926415 Ry estimated scf accuracy < 0.00000020 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 6.0 total cpu time spent up to now is 13.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0369 -1.0369 -1.0369 -1.0091 -1.0090 -1.0090 3.5945 3.5945 3.5945 3.6098 3.6098 3.6098 6.6612 6.7306 6.7306 highest occupied level (ev): 6.7306 ! total energy = -62.17926411 Ry Harris-Foulkes estimate = -62.17926411 Ry estimated scf accuracy < 1.4E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00305619 -0.00306026 -0.00305755 atom 2 type 1 force = -0.00306398 -0.00306399 -0.00305711 atom 3 type 1 force = -0.00305732 -0.00305578 -0.00306448 atom 4 type 1 force = -0.00305834 -0.00305632 -0.00305778 atom 5 type 1 force = 0.00305574 0.00305494 0.00305795 atom 6 type 1 force = 0.00305638 0.00305950 0.00305669 atom 7 type 1 force = 0.00306069 0.00305986 0.00306314 atom 8 type 1 force = 0.00306302 0.00306206 0.00305913 Total force = 0.014986 Total SCF correction = 0.000011 Entering Dynamics: iteration = 48 time = 0.0464 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124374832 -0.124376074 -0.124374956 Si 0.375625305 0.375625522 -0.124373751 Si 0.375628233 -0.124372776 0.375625451 Si -0.124374720 0.375627315 0.375627267 Si 0.124372050 0.124374620 0.124375292 Si 0.624373400 0.624372063 0.124373853 Si 0.624374535 0.124374797 0.624374347 Si 0.124376029 0.624374533 0.624372497 kinetic energy (Ekin) = 0.00346695 Ry temperature = 52.13210594 K Ekin + Etot (const) = -62.17579716 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 13.4 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-12, avg # of iterations = 6.0 total cpu time spent up to now is 13.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2214 -1.0440 -1.0440 -1.0439 -1.0022 -1.0022 -1.0022 3.5909 3.5909 3.5909 3.6135 3.6135 3.6135 6.6385 6.7420 6.7420 highest occupied level (ev): 6.7420 ! total energy = -62.17907148 Ry Harris-Foulkes estimate = -62.17907149 Ry estimated scf accuracy < 6.6E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00458207 -0.00458784 -0.00459113 atom 2 type 1 force = -0.00458876 -0.00458717 -0.00459378 atom 3 type 1 force = -0.00457984 -0.00457796 -0.00457818 atom 4 type 1 force = -0.00458422 -0.00458185 -0.00457187 atom 5 type 1 force = 0.00457732 0.00457771 0.00457931 atom 6 type 1 force = 0.00458387 0.00458505 0.00457817 atom 7 type 1 force = 0.00458384 0.00458214 0.00459076 atom 8 type 1 force = 0.00458985 0.00458991 0.00458672 Total force = 0.022456 Total SCF correction = 0.000102 Entering Dynamics: iteration = 49 time = 0.0474 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124175490 -0.124176844 -0.124175613 Si 0.375824566 0.375824760 -0.124174410 Si 0.375827661 -0.124173306 0.375824686 Si -0.124175424 0.375826705 0.375826681 Si 0.124172594 0.124175204 0.124176020 Si 0.624174046 0.624172681 0.124174485 Si 0.624175226 0.124175491 0.624175064 Si 0.124176821 0.624175309 0.624173088 kinetic energy (Ekin) = 0.00327482 Ry temperature = 49.24309322 K Ekin + Etot (const) = -62.17579666 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 13.9 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 5.0 total cpu time spent up to now is 13.9 secs total energy = -62.17881202 Ry Harris-Foulkes estimate = -62.17881217 Ry estimated scf accuracy < 0.00000021 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 6.0 total cpu time spent up to now is 13.9 secs total energy = -62.17881203 Ry Harris-Foulkes estimate = -62.17881225 Ry estimated scf accuracy < 0.00000061 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 6.0 total cpu time spent up to now is 13.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2216 -1.0509 -1.0509 -1.0509 -0.9957 -0.9956 -0.9956 3.5874 3.5875 3.5875 3.6171 3.6171 3.6171 6.6167 6.7531 6.7531 highest occupied level (ev): 6.7531 ! total energy = -62.17881213 Ry Harris-Foulkes estimate = -62.17881213 Ry estimated scf accuracy < 9.6E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00606980 -0.00607208 -0.00607061 atom 2 type 1 force = -0.00607302 -0.00607310 -0.00607018 atom 3 type 1 force = -0.00606405 -0.00606621 -0.00607028 atom 4 type 1 force = -0.00607159 -0.00606657 -0.00606736 atom 5 type 1 force = 0.00606277 0.00606370 0.00607192 atom 6 type 1 force = 0.00607020 0.00607194 0.00607122 atom 7 type 1 force = 0.00606883 0.00607032 0.00606999 atom 8 type 1 force = 0.00607667 0.00607199 0.00606529 Total force = 0.029735 Total SCF correction = 0.000030 Entering Dynamics: iteration = 50 time = 0.0484 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123985464 -0.123986935 -0.123985588 Si 0.376014504 0.376014676 -0.123984387 Si 0.376017781 -0.123983147 0.376014603 Si -0.123985447 0.376016782 0.376016782 Si 0.123982443 0.123985096 0.123986069 Si 0.623984010 0.623982618 0.123984436 Si 0.623985232 0.123985503 0.623985098 Si 0.123986940 0.623985405 0.623982989 kinetic energy (Ekin) = 0.00301615 Ry temperature = 45.35349967 K Ekin + Etot (const) = -62.17579598 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 14.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 6.0 total cpu time spent up to now is 14.3 secs total energy = -62.17849721 Ry Harris-Foulkes estimate = -62.17849727 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 4.0 total cpu time spent up to now is 14.3 secs total energy = -62.17849721 Ry Harris-Foulkes estimate = -62.17849731 Ry estimated scf accuracy < 0.00000026 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 14.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2218 -1.0576 -1.0576 -1.0576 -0.9894 -0.9894 -0.9893 3.5842 3.5842 3.5842 3.6205 3.6205 3.6205 6.5959 6.7637 6.7637 highest occupied level (ev): 6.7637 ! total energy = -62.17849725 Ry Harris-Foulkes estimate = -62.17849725 Ry estimated scf accuracy < 3.5E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00749585 -0.00750170 -0.00749468 atom 2 type 1 force = -0.00750225 -0.00750033 -0.00749646 atom 3 type 1 force = -0.00749245 -0.00749144 -0.00750315 atom 4 type 1 force = -0.00749891 -0.00749622 -0.00749565 atom 5 type 1 force = 0.00749056 0.00749601 0.00749324 atom 6 type 1 force = 0.00749682 0.00749514 0.00749584 atom 7 type 1 force = 0.00749897 0.00749884 0.00750557 atom 8 type 1 force = 0.00750311 0.00749970 0.00749530 Total force = 0.036730 Total SCF correction = 0.000019 Entering Dynamics: iteration = 51 time = 0.0493 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123806944 -0.123808540 -0.123807067 Si 0.376192927 0.376193080 -0.123805871 Si 0.376196401 -0.123804487 0.376193003 Si -0.123806980 0.376195354 0.376195377 Si 0.123803790 0.123806494 0.123807619 Si 0.623805481 0.623804061 0.123805892 Si 0.623806749 0.123807025 0.623806652 Si 0.123808576 0.623807013 0.623804395 kinetic energy (Ekin) = 0.00270214 Ry temperature = 40.63171495 K Ekin + Etot (const) = -62.17579512 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 14.6 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.19E-12, avg # of iterations = 6.0 total cpu time spent up to now is 14.7 secs total energy = -62.17814081 Ry Harris-Foulkes estimate = -62.17814082 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 5.0 total cpu time spent up to now is 14.7 secs total energy = -62.17814081 Ry Harris-Foulkes estimate = -62.17814083 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 5.0 total cpu time spent up to now is 14.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2220 -1.0640 -1.0640 -1.0640 -0.9834 -0.9834 -0.9834 3.5813 3.5813 3.5813 3.6236 3.6236 3.6236 6.5763 6.7736 6.7736 highest occupied level (ev): 6.7736 ! total energy = -62.17814082 Ry Harris-Foulkes estimate = -62.17814082 Ry estimated scf accuracy < 7.4E-11 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00884657 -0.00885242 -0.00885033 atom 2 type 1 force = -0.00885638 -0.00885425 -0.00884892 atom 3 type 1 force = -0.00884670 -0.00884363 -0.00885424 atom 4 type 1 force = -0.00884846 -0.00884791 -0.00884501 atom 5 type 1 force = 0.00884146 0.00884663 0.00884823 atom 6 type 1 force = 0.00884785 0.00884874 0.00884677 atom 7 type 1 force = 0.00885357 0.00884975 0.00885585 atom 8 type 1 force = 0.00885522 0.00885309 0.00884767 Total force = 0.043354 Total SCF correction = 0.000007 Entering Dynamics: iteration = 52 time = 0.0503 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123642003 -0.123643733 -0.123642131 Si 0.376357756 0.376357892 -0.123640937 Si 0.376361441 -0.123639401 0.376357812 Si -0.123642096 0.376360344 0.376360396 Si 0.123638708 0.123641470 0.123642750 Si 0.623640533 0.623639085 0.123640928 Si 0.623641856 0.123642131 0.623641800 Si 0.123643804 0.623642210 0.623639381 kinetic energy (Ekin) = 0.00234670 Ry temperature = 35.28708659 K Ekin + Etot (const) = -62.17579412 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 15.1 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 6.0 total cpu time spent up to now is 15.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2222 -1.0701 -1.0700 -1.0700 -0.9780 -0.9779 -0.9779 3.5786 3.5786 3.5786 3.6265 3.6265 3.6265 6.5583 6.7828 6.7828 highest occupied level (ev): 6.7828 ! total energy = -62.17775891 Ry Harris-Foulkes estimate = -62.17775891 Ry estimated scf accuracy < 4.0E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01010873 -0.01011427 -0.01010625 atom 2 type 1 force = -0.01011158 -0.01011128 -0.01010813 atom 3 type 1 force = -0.01009938 -0.01010482 -0.01011167 atom 4 type 1 force = -0.01011223 -0.01010151 -0.01010618 atom 5 type 1 force = 0.01010273 0.01010873 0.01010257 atom 6 type 1 force = 0.01010634 0.01010280 0.01010260 atom 7 type 1 force = 0.01010496 0.01011201 0.01011875 atom 8 type 1 force = 0.01011788 0.01010834 0.01010832 Total force = 0.049519 Total SCF correction = 0.000076 Entering Dynamics: iteration = 53 time = 0.0513 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123492578 -0.123494451 -0.123492707 Si 0.376507064 0.376507185 -0.123491519 Si 0.376510980 -0.123489826 0.376507100 Si -0.123492733 0.376509829 0.376509903 Si 0.123489133 0.123491963 0.123493389 Si 0.623491098 0.623489617 0.123491471 Si 0.623492473 0.123492759 0.623492479 Si 0.123494563 0.623492923 0.623489883 kinetic energy (Ekin) = 0.00196588 Ry temperature = 29.56070600 K Ekin + Etot (const) = -62.17579303 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 15.4 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 5.0 total cpu time spent up to now is 15.5 secs total energy = -62.17736895 Ry Harris-Foulkes estimate = -62.17736903 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 15.5 secs total energy = -62.17736895 Ry Harris-Foulkes estimate = -62.17736907 Ry estimated scf accuracy < 0.00000030 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 15.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2224 -1.0755 -1.0755 -1.0755 -0.9730 -0.9730 -0.9730 3.5762 3.5762 3.5762 3.6291 3.6291 3.6292 6.5420 6.7911 6.7911 highest occupied level (ev): 6.7911 ! total energy = -62.17736900 Ry Harris-Foulkes estimate = -62.17736900 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01125238 -0.01125865 -0.01125441 atom 2 type 1 force = -0.01125865 -0.01125996 -0.01125783 atom 3 type 1 force = -0.01125395 -0.01125580 -0.01126411 atom 4 type 1 force = -0.01125713 -0.01124951 -0.01124640 atom 5 type 1 force = 0.01125010 0.01125750 0.01125369 atom 6 type 1 force = 0.01125686 0.01125459 0.01125219 atom 7 type 1 force = 0.01125100 0.01125208 0.01126050 atom 8 type 1 force = 0.01126415 0.01125977 0.01125638 Total force = 0.055142 Total SCF correction = 0.000023 Entering Dynamics: iteration = 54 time = 0.0522 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123360425 -0.123362450 -0.123360558 Si 0.376639091 0.376639194 -0.123359380 Si 0.376643244 -0.123357528 0.376639099 Si -0.123360649 0.376642047 0.376642147 Si 0.123356826 0.123359736 0.123361301 Si 0.623358941 0.623357424 0.123359285 Si 0.623360360 0.123360658 0.623360443 Si 0.123362611 0.623360919 0.623357663 kinetic energy (Ekin) = 0.00157710 Ry temperature = 23.71471126 K Ekin + Etot (const) = -62.17579190 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 15.9 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 7.0 total cpu time spent up to now is 15.9 secs total energy = -62.17698915 Ry Harris-Foulkes estimate = -62.17698918 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 5.0 total cpu time spent up to now is 15.9 secs total energy = -62.17698915 Ry Harris-Foulkes estimate = -62.17698919 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 5.0 total cpu time spent up to now is 15.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2227 -1.0804 -1.0804 -1.0804 -0.9686 -0.9686 -0.9686 3.5741 3.5741 3.5741 3.6314 3.6314 3.6314 6.5275 6.7985 6.7985 highest occupied level (ev): 6.7985 ! total energy = -62.17698917 Ry Harris-Foulkes estimate = -62.17698917 Ry estimated scf accuracy < 3.3E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01227356 -0.01228354 -0.01227710 atom 2 type 1 force = -0.01228470 -0.01228048 -0.01227858 atom 3 type 1 force = -0.01227272 -0.01227029 -0.01228250 atom 4 type 1 force = -0.01227638 -0.01227342 -0.01226993 atom 5 type 1 force = 0.01226865 0.01227535 0.01227502 atom 6 type 1 force = 0.01227542 0.01227528 0.01227465 atom 7 type 1 force = 0.01227852 0.01227706 0.01228403 atom 8 type 1 force = 0.01228479 0.01228003 0.01227442 Total force = 0.060144 Total SCF correction = 0.000016 Entering Dynamics: iteration = 55 time = 0.0532 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123247111 -0.123249304 -0.123247254 Si 0.376752262 0.376752353 -0.123246089 Si 0.376756670 -0.123244064 0.376752245 Si -0.123247409 0.376755426 0.376755557 Si 0.123243352 0.123246351 0.123248055 Si 0.623245626 0.623244073 0.123245940 Si 0.623247094 0.123247401 0.623247262 Si 0.123249516 0.623247764 0.623244284 kinetic energy (Ekin) = 0.00119838 Ry temperature = 18.01994353 K Ekin + Etot (const) = -62.17579079 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 16.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-12, avg # of iterations = 11.0 total cpu time spent up to now is 16.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2229 -1.0847 -1.0847 -1.0847 -0.9648 -0.9648 -0.9648 3.5723 3.5723 3.5723 3.6334 3.6334 3.6334 6.5152 6.8049 6.8049 highest occupied level (ev): 6.8049 ! total energy = -62.17663719 Ry Harris-Foulkes estimate = -62.17663719 Ry estimated scf accuracy < 4.5E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01315072 -0.01315907 -0.01315799 atom 2 type 1 force = -0.01316633 -0.01316268 -0.01315261 atom 3 type 1 force = -0.01315699 -0.01315456 -0.01316304 atom 4 type 1 force = -0.01315406 -0.01315194 -0.01315493 atom 5 type 1 force = 0.01315128 0.01315170 0.01315874 atom 6 type 1 force = 0.01315464 0.01315825 0.01315720 atom 7 type 1 force = 0.01315366 0.01314879 0.01316261 atom 8 type 1 force = 0.01316852 0.01316952 0.01315002 Total force = 0.064456 Total SCF correction = 0.000080 Entering Dynamics: iteration = 56 time = 0.0542 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123153983 -0.123156356 -0.123154147 Si 0.376845223 0.376845308 -0.123152986 Si 0.376849901 -0.123150791 0.376845186 Si -0.123154359 0.376848617 0.376848775 Si 0.123150063 0.123153153 0.123155007 Si 0.623152503 0.623150919 0.123152790 Si 0.623154018 0.123154327 0.623154285 Si 0.123156634 0.623154823 0.623151089 kinetic energy (Ekin) = 0.00084745 Ry temperature = 12.74294113 K Ekin + Etot (const) = -62.17578974 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 16.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.26E-11, avg # of iterations = 5.0 total cpu time spent up to now is 16.8 secs total energy = -62.17632962 Ry Harris-Foulkes estimate = -62.17632971 Ry estimated scf accuracy < 0.00000012 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 6.0 total cpu time spent up to now is 16.8 secs total energy = -62.17632963 Ry Harris-Foulkes estimate = -62.17632976 Ry estimated scf accuracy < 0.00000039 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 5.0 total cpu time spent up to now is 16.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0882 -1.0882 -1.0882 -0.9617 -0.9617 -0.9617 3.5708 3.5708 3.5709 3.6350 3.6350 3.6350 6.5050 6.8101 6.8101 highest occupied level (ev): 6.8101 ! total energy = -62.17632969 Ry Harris-Foulkes estimate = -62.17632969 Ry estimated scf accuracy < 1.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01388756 -0.01388337 -0.01388749 atom 2 type 1 force = -0.01389216 -0.01388812 -0.01387820 atom 3 type 1 force = -0.01387525 -0.01388405 -0.01388858 atom 4 type 1 force = -0.01387917 -0.01387841 -0.01388017 atom 5 type 1 force = 0.01388193 0.01387696 0.01388231 atom 6 type 1 force = 0.01388421 0.01387689 0.01388189 atom 7 type 1 force = 0.01387329 0.01388568 0.01388872 atom 8 type 1 force = 0.01389471 0.01389442 0.01388153 Total force = 0.068015 Total SCF correction = 0.000035 Entering Dynamics: iteration = 57 time = 0.0552 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123082171 -0.123084719 -0.123082356 Si 0.376916860 0.376916946 -0.123081186 Si 0.376921835 -0.123078829 0.376916809 Si -0.123082613 0.376920506 0.376920688 Si 0.123078083 0.123081255 0.123083267 Si 0.623080691 0.623079065 0.123080949 Si 0.623082236 0.123082566 0.623082626 Si 0.123085079 0.623083210 0.623079201 kinetic energy (Ekin) = 0.00054086 Ry temperature = 8.13279814 K Ekin + Etot (const) = -62.17578883 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 17.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-11, avg # of iterations = 6.0 total cpu time spent up to now is 17.3 secs total energy = -62.17608126 Ry Harris-Foulkes estimate = -62.17608128 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 5.0 total cpu time spent up to now is 17.3 secs total energy = -62.17608126 Ry Harris-Foulkes estimate = -62.17608129 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 5.0 total cpu time spent up to now is 17.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2232 -1.0909 -1.0909 -1.0909 -0.9593 -0.9593 -0.9593 3.5697 3.5697 3.5697 3.6362 3.6362 3.6363 6.4972 6.8141 6.8141 highest occupied level (ev): 6.8141 ! total energy = -62.17608127 Ry Harris-Foulkes estimate = -62.17608127 Ry estimated scf accuracy < 6.4E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01444398 -0.01445116 -0.01444986 atom 2 type 1 force = -0.01445299 -0.01445206 -0.01444465 atom 3 type 1 force = -0.01443973 -0.01443868 -0.01444831 atom 4 type 1 force = -0.01444591 -0.01444063 -0.01443980 atom 5 type 1 force = 0.01443437 0.01444087 0.01444275 atom 6 type 1 force = 0.01444494 0.01444306 0.01444544 atom 7 type 1 force = 0.01444954 0.01444589 0.01445279 atom 8 type 1 force = 0.01445375 0.01445270 0.01444164 Total force = 0.070769 Total SCF correction = 0.000028 Entering Dynamics: iteration = 58 time = 0.0561 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123032530 -0.123035263 -0.123032745 Si 0.376966313 0.376966401 -0.123031557 Si 0.376971604 -0.123029031 0.376966255 Si -0.123033041 0.376970229 0.376970437 Si 0.123028258 0.123031523 0.123033696 Si 0.623031052 0.623029381 0.123031280 Si 0.623032634 0.123032980 0.623033151 Si 0.123035710 0.623033780 0.623029481 kinetic energy (Ekin) = 0.00029319 Ry temperature = 4.40863979 K Ekin + Etot (const) = -62.17578809 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 17.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 6.0 total cpu time spent up to now is 17.8 secs total energy = -62.17590382 Ry Harris-Foulkes estimate = -62.17590383 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 5.0 total cpu time spent up to now is 17.9 secs total energy = -62.17590382 Ry Harris-Foulkes estimate = -62.17590384 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-11, avg # of iterations = 5.0 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0928 -1.0928 -1.0928 -0.9577 -0.9577 -0.9577 3.5690 3.5690 3.5690 3.6371 3.6371 3.6371 6.4918 6.8169 6.8169 highest occupied level (ev): 6.8169 ! total energy = -62.17590383 Ry Harris-Foulkes estimate = -62.17590383 Ry estimated scf accuracy < 1.6E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01483150 -0.01484101 -0.01483841 atom 2 type 1 force = -0.01484331 -0.01483900 -0.01483208 atom 3 type 1 force = -0.01482810 -0.01482843 -0.01484188 atom 4 type 1 force = -0.01483775 -0.01483183 -0.01482850 atom 5 type 1 force = 0.01482349 0.01483472 0.01483414 atom 6 type 1 force = 0.01483483 0.01483244 0.01483258 atom 7 type 1 force = 0.01483850 0.01483479 0.01484376 atom 8 type 1 force = 0.01484385 0.01483834 0.01483039 Total force = 0.072677 Total SCF correction = 0.000011 Entering Dynamics: iteration = 59 time = 0.0571 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123005655 -0.123008587 -0.123005909 Si 0.376992982 0.376993079 -0.123004694 Si 0.376998613 -0.123001993 0.376992919 Si -0.123006244 0.376997186 0.376997425 Si 0.123001187 0.123004561 0.123006895 Si 0.623004183 0.623002464 0.123004379 Si 0.623005808 0.123006163 0.623006461 Si 0.123009126 0.623007127 0.623002524 kinetic energy (Ekin) = 0.00011628 Ry temperature = 1.74843275 K Ekin + Etot (const) = -62.17578755 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 18.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-12, avg # of iterations = 7.0 total cpu time spent up to now is 18.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0939 -1.0939 -1.0939 -0.9568 -0.9568 -0.9568 3.5686 3.5686 3.5686 3.6376 3.6376 3.6376 6.4889 6.8184 6.8184 highest occupied level (ev): 6.8184 ! total energy = -62.17580586 Ry Harris-Foulkes estimate = -62.17580586 Ry estimated scf accuracy < 3.7E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01503835 -0.01505282 -0.01505270 atom 2 type 1 force = -0.01505997 -0.01505256 -0.01504769 atom 3 type 1 force = -0.01504624 -0.01503951 -0.01504975 atom 4 type 1 force = -0.01504038 -0.01503992 -0.01503507 atom 5 type 1 force = 0.01503540 0.01504025 0.01504743 atom 6 type 1 force = 0.01504372 0.01504459 0.01504030 atom 7 type 1 force = 0.01504688 0.01504110 0.01505611 atom 8 type 1 force = 0.01505895 0.01505886 0.01504136 Total force = 0.073711 Total SCF correction = 0.000072 Entering Dynamics: iteration = 60 time = 0.0581 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123001862 -0.123005016 -0.123002179 Si 0.376996535 0.376996652 -0.123000929 Si 0.377002526 -0.122998039 0.376996483 Si -0.123002533 0.377001058 0.377001335 Si 0.122997194 0.123000686 0.123003190 Si 0.623000406 0.622998639 0.123000564 Si 0.623002078 0.123002434 0.623002881 Si 0.123005656 0.623003588 0.622998655 kinetic energy (Ekin) = 0.00001861 Ry temperature = 0.27979375 K Ekin + Etot (const) = -62.17578725 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 18.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.84E-11, avg # of iterations = 6.0 total cpu time spent up to now is 18.8 secs total energy = -62.17579207 Ry Harris-Foulkes estimate = -62.17579210 Ry estimated scf accuracy < 0.00000004 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 5.0 total cpu time spent up to now is 18.9 secs total energy = -62.17579207 Ry Harris-Foulkes estimate = -62.17579212 Ry estimated scf accuracy < 0.00000012 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 5.0 total cpu time spent up to now is 18.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0940 -1.0940 -1.0940 -0.9567 -0.9567 -0.9566 3.5685 3.5685 3.5685 3.6376 3.6376 3.6376 6.4885 6.8186 6.8186 highest occupied level (ev): 6.8186 ! total energy = -62.17579209 Ry Harris-Foulkes estimate = -62.17579209 Ry estimated scf accuracy < 3.9E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01507150 -0.01508381 -0.01507892 atom 2 type 1 force = -0.01508552 -0.01508056 -0.01507468 atom 3 type 1 force = -0.01507002 -0.01506816 -0.01508308 atom 4 type 1 force = -0.01507518 -0.01506991 -0.01506620 atom 5 type 1 force = 0.01506563 0.01507482 0.01507520 atom 6 type 1 force = 0.01507212 0.01507064 0.01507104 atom 7 type 1 force = 0.01507582 0.01507472 0.01508512 atom 8 type 1 force = 0.01508866 0.01508225 0.01507152 Total force = 0.073855 Total SCF correction = 0.000016 Entering Dynamics: iteration = 61 time = 0.0590 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123021204 -0.123024599 -0.123021595 Si 0.376976933 0.376977077 -0.123020303 Si 0.376983309 -0.123017215 0.376976895 Si -0.123021961 0.376981798 0.376982119 Si 0.123016326 0.123019949 0.123022626 Si 0.623019763 0.623017946 0.123019881 Si 0.623021489 0.123021844 0.623022456 Si 0.123025346 0.623023199 0.623017920 kinetic energy (Ekin) = 0.00000488 Ry temperature = 0.07335580 K Ekin + Etot (const) = -62.17578721 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 19.4 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 6.0 total cpu time spent up to now is 19.4 secs total energy = -62.17586278 Ry Harris-Foulkes estimate = -62.17586334 Ry estimated scf accuracy < 0.00000077 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 5.0 total cpu time spent up to now is 19.4 secs total energy = -62.17586281 Ry Harris-Foulkes estimate = -62.17586365 Ry estimated scf accuracy < 0.00000235 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 5.0 total cpu time spent up to now is 19.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0933 -1.0933 -1.0932 -0.9573 -0.9573 -0.9573 3.5688 3.5688 3.5688 3.6373 3.6373 3.6373 6.4906 6.8175 6.8175 highest occupied level (ev): 6.8175 ! total energy = -62.17586318 Ry Harris-Foulkes estimate = -62.17586318 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01492110 -0.01493300 -0.01492708 atom 2 type 1 force = -0.01492936 -0.01493216 -0.01492255 atom 3 type 1 force = -0.01491992 -0.01491291 -0.01492947 atom 4 type 1 force = -0.01492142 -0.01491371 -0.01491343 atom 5 type 1 force = 0.01490790 0.01492317 0.01492492 atom 6 type 1 force = 0.01492154 0.01491650 0.01491531 atom 7 type 1 force = 0.01492526 0.01491910 0.01493581 atom 8 type 1 force = 0.01493711 0.01493302 0.01491650 Total force = 0.073108 Total SCF correction = 0.000047 Entering Dynamics: iteration = 62 time = 0.0600 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123063448 -0.123067102 -0.123063922 Si 0.376934415 0.376934582 -0.123062582 Si 0.376941190 -0.123059281 0.376934392 Si -0.123064293 0.376939647 0.376940012 Si 0.123058341 0.123062119 0.123064970 Si 0.623062024 0.623060150 0.123062093 Si 0.623063809 0.123064154 0.623064956 Si 0.123067964 0.623065732 0.623060081 kinetic energy (Ekin) = 0.00007575 Ry temperature = 1.13904939 K Ekin + Etot (const) = -62.17578743 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 19.9 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.16E-11, avg # of iterations = 5.0 total cpu time spent up to now is 19.9 secs total energy = -62.17601567 Ry Harris-Foulkes estimate = -62.17601572 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 5.0 total cpu time spent up to now is 20.0 secs total energy = -62.17601567 Ry Harris-Foulkes estimate = -62.17601574 Ry estimated scf accuracy < 0.00000018 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 5.0 total cpu time spent up to now is 20.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0917 -1.0917 -1.0916 -0.9587 -0.9587 -0.9587 3.5694 3.5695 3.5695 3.6366 3.6366 3.6366 6.4952 6.8151 6.8152 highest occupied level (ev): 6.8152 ! total energy = -62.17601570 Ry Harris-Foulkes estimate = -62.17601570 Ry estimated scf accuracy < 3.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01458504 -0.01460417 -0.01459151 atom 2 type 1 force = -0.01460238 -0.01459567 -0.01459075 atom 3 type 1 force = -0.01459381 -0.01458376 -0.01459444 atom 4 type 1 force = -0.01458136 -0.01457912 -0.01458668 atom 5 type 1 force = 0.01457657 0.01459228 0.01459117 atom 6 type 1 force = 0.01458813 0.01458323 0.01458484 atom 7 type 1 force = 0.01459610 0.01459034 0.01460153 atom 8 type 1 force = 0.01460179 0.01459688 0.01458585 Total force = 0.071480 Total SCF correction = 0.000069 Entering Dynamics: iteration = 63 time = 0.0610 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123128080 -0.123132022 -0.123128647 Si 0.376869483 0.376869683 -0.123127256 Si 0.376876670 -0.123123732 0.376869486 Si -0.123129007 0.376875117 0.376875515 Si 0.123122730 0.123126687 0.123129710 Si 0.623126677 0.623124738 0.123126692 Si 0.623128533 0.123128859 0.623129869 Si 0.123132995 0.623130670 0.623124630 kinetic energy (Ekin) = 0.00022781 Ry temperature = 3.42560273 K Ekin + Etot (const) = -62.17578789 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 20.4 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 6.0 total cpu time spent up to now is 20.4 secs total energy = -62.17624225 Ry Harris-Foulkes estimate = -62.17624237 Ry estimated scf accuracy < 0.00000017 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 20.5 secs total energy = -62.17624225 Ry Harris-Foulkes estimate = -62.17624244 Ry estimated scf accuracy < 0.00000055 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 5.0 total cpu time spent up to now is 20.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0892 -1.0892 -1.0892 -0.9609 -0.9609 -0.9609 3.5704 3.5704 3.5705 3.6354 3.6355 3.6355 6.5023 6.8115 6.8115 highest occupied level (ev): 6.8115 ! total energy = -62.17624233 Ry Harris-Foulkes estimate = -62.17624233 Ry estimated scf accuracy < 2.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01407800 -0.01409641 -0.01408449 atom 2 type 1 force = -0.01409920 -0.01408867 -0.01408382 atom 3 type 1 force = -0.01407835 -0.01407177 -0.01408895 atom 4 type 1 force = -0.01407909 -0.01407717 -0.01407725 atom 5 type 1 force = 0.01406115 0.01408275 0.01408316 atom 6 type 1 force = 0.01408952 0.01407441 0.01407586 atom 7 type 1 force = 0.01409214 0.01408256 0.01409991 atom 8 type 1 force = 0.01409183 0.01409431 0.01407559 Total force = 0.068995 Total SCF correction = 0.000051 Entering Dynamics: iteration = 64 time = 0.0619 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123214321 -0.123218580 -0.123214990 Si 0.376782910 0.376783159 -0.123213549 Si 0.376790541 -0.123209782 0.376782955 Si -0.123215331 0.376788980 0.376789410 Si 0.123208702 0.123212871 0.123216068 Si 0.623212956 0.623210929 0.123212897 Si 0.623214888 0.123215180 0.623216424 Si 0.123219656 0.623217242 0.623210785 kinetic energy (Ekin) = 0.00045377 Ry temperature = 6.82322943 K Ekin + Etot (const) = -62.17578857 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 21.0 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.99E-11, avg # of iterations = 7.0 total cpu time spent up to now is 21.0 secs total energy = -62.17653217 Ry Harris-Foulkes estimate = -62.17653225 Ry estimated scf accuracy < 0.00000012 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 6.0 total cpu time spent up to now is 21.0 secs total energy = -62.17653217 Ry Harris-Foulkes estimate = -62.17653230 Ry estimated scf accuracy < 0.00000036 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 5.0 total cpu time spent up to now is 21.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2229 -1.0859 -1.0859 -1.0859 -0.9638 -0.9637 -0.9637 3.5718 3.5718 3.5718 3.6340 3.6340 3.6340 6.5117 6.8067 6.8067 highest occupied level (ev): 6.8067 ! total energy = -62.17653223 Ry Harris-Foulkes estimate = -62.17653223 Ry estimated scf accuracy < 1.1E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01339928 -0.01342052 -0.01341224 atom 2 type 1 force = -0.01342407 -0.01341794 -0.01340629 atom 3 type 1 force = -0.01340552 -0.01339668 -0.01341830 atom 4 type 1 force = -0.01340714 -0.01340170 -0.01340096 atom 5 type 1 force = 0.01339097 0.01341276 0.01341018 atom 6 type 1 force = 0.01340709 0.01340382 0.01340240 atom 7 type 1 force = 0.01341345 0.01340625 0.01342200 atom 8 type 1 force = 0.01342450 0.01341400 0.01340322 Total force = 0.065692 Total SCF correction = 0.000036 Entering Dynamics: iteration = 65 time = 0.0629 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123321128 -0.123325737 -0.123321921 Si 0.376675731 0.376676040 -0.123320420 Si 0.376683835 -0.123316396 0.376675828 Si -0.123322235 0.376682272 0.376682736 Si 0.123315228 0.123319643 0.123323009 Si 0.623319815 0.623317695 0.123319673 Si 0.623321832 0.123322079 0.623323582 Si 0.123326923 0.623324404 0.623317513 kinetic energy (Ekin) = 0.00074280 Ry temperature = 11.16934151 K Ekin + Etot (const) = -62.17578943 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 21.5 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 7.0 total cpu time spent up to now is 21.6 secs total energy = -62.17687155 Ry Harris-Foulkes estimate = -62.17687159 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 6.0 total cpu time spent up to now is 21.6 secs total energy = -62.17687155 Ry Harris-Foulkes estimate = -62.17687161 Ry estimated scf accuracy < 0.00000018 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 21.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2227 -1.0819 -1.0819 -1.0819 -0.9673 -0.9673 -0.9673 3.5734 3.5735 3.5735 3.6321 3.6321 3.6321 6.5233 6.8007 6.8007 highest occupied level (ev): 6.8007 ! total energy = -62.17687158 Ry Harris-Foulkes estimate = -62.17687158 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01258078 -0.01258550 -0.01258215 atom 2 type 1 force = -0.01258653 -0.01258185 -0.01257464 atom 3 type 1 force = -0.01255858 -0.01256870 -0.01258714 atom 4 type 1 force = -0.01258391 -0.01257353 -0.01256574 atom 5 type 1 force = 0.01257071 0.01257733 0.01257941 atom 6 type 1 force = 0.01256784 0.01256921 0.01257247 atom 7 type 1 force = 0.01257224 0.01257896 0.01258788 atom 8 type 1 force = 0.01259901 0.01258409 0.01256991 Total force = 0.061617 Total SCF correction = 0.000046 Entering Dynamics: iteration = 66 time = 0.0639 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123447247 -0.123452212 -0.123448164 Si 0.376549233 0.376549608 -0.123446592 Si 0.376557852 -0.123442302 0.376549380 Si -0.123448454 0.376556264 0.376556774 Si 0.123441050 0.123445720 0.123449259 Si 0.623445964 0.623443754 0.123445748 Si 0.623448073 0.123448286 0.623450061 Si 0.123453528 0.623450882 0.623443534 kinetic energy (Ekin) = 0.00108114 Ry temperature = 16.25697196 K Ekin + Etot (const) = -62.17579044 Ry Linear momentum : -0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 22.1 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 6.0 total cpu time spent up to now is 22.1 secs total energy = -62.17724426 Ry Harris-Foulkes estimate = -62.17724434 Ry estimated scf accuracy < 0.00000013 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22.2 secs total energy = -62.17724427 Ry Harris-Foulkes estimate = -62.17724438 Ry estimated scf accuracy < 0.00000031 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2225 -1.0772 -1.0772 -1.0772 -0.9715 -0.9715 -0.9715 3.5754 3.5754 3.5755 3.6299 3.6299 3.6299 6.5371 6.7936 6.7936 highest occupied level (ev): 6.7936 ! total energy = -62.17724432 Ry Harris-Foulkes estimate = -62.17724432 Ry estimated scf accuracy < 1.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01159326 -0.01161000 -0.01160651 atom 2 type 1 force = -0.01161959 -0.01160667 -0.01159855 atom 3 type 1 force = -0.01159058 -0.01159088 -0.01161136 atom 4 type 1 force = -0.01159786 -0.01159356 -0.01158494 atom 5 type 1 force = 0.01158422 0.01160335 0.01160470 atom 6 type 1 force = 0.01159493 0.01159041 0.01159338 atom 7 type 1 force = 0.01160476 0.01159941 0.01160974 atom 8 type 1 force = 0.01161737 0.01160793 0.01159354 Total force = 0.056830 Total SCF correction = 0.000052 Entering Dynamics: iteration = 67 time = 0.0648 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123591160 -0.123596507 -0.123592223 Si 0.376404899 0.376405360 -0.123590567 Si 0.376414079 -0.123585999 0.376405109 Si -0.123592475 0.376412461 0.376413030 Si 0.123584653 0.123589608 0.123593322 Si 0.623589911 0.623587603 0.123589617 Si 0.623592127 0.123592297 0.623594360 Si 0.123597966 0.623595177 0.623587351 kinetic energy (Ekin) = 0.00145279 Ry temperature = 21.84538712 K Ekin + Etot (const) = -62.17579153 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 22.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 5.0 total cpu time spent up to now is 22.8 secs total energy = -62.17763290 Ry Harris-Foulkes estimate = -62.17763297 Ry estimated scf accuracy < 0.00000010 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 6.0 total cpu time spent up to now is 22.8 secs total energy = -62.17763291 Ry Harris-Foulkes estimate = -62.17763301 Ry estimated scf accuracy < 0.00000026 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2223 -1.0719 -1.0719 -1.0719 -0.9763 -0.9763 -0.9763 3.5778 3.5778 3.5778 3.6274 3.6274 3.6274 6.5528 6.7856 6.7856 highest occupied level (ev): 6.7856 ! total energy = -62.17763295 Ry Harris-Foulkes estimate = -62.17763295 Ry estimated scf accuracy < 2.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.01049901 -0.01050535 -0.01049944 atom 2 type 1 force = -0.01049745 -0.01049640 -0.01048701 atom 3 type 1 force = -0.01046920 -0.01047864 -0.01050002 atom 4 type 1 force = -0.01050135 -0.01048640 -0.01048046 atom 5 type 1 force = 0.01046331 0.01049126 0.01049165 atom 6 type 1 force = 0.01049570 0.01048306 0.01048771 atom 7 type 1 force = 0.01050863 0.01049498 0.01050479 atom 8 type 1 force = 0.01049937 0.01049750 0.01048278 Total force = 0.051399 Total SCF correction = 0.000062 Entering Dynamics: iteration = 68 time = 0.0658 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123751189 -0.123756928 -0.123752397 Si 0.376244453 0.376245002 -0.123750639 Si 0.376254236 -0.123745781 0.376244721 Si -0.123752615 0.376252562 0.376253199 Si 0.123744316 0.123749599 0.123753488 Si 0.623749969 0.623747543 0.123749585 Si 0.623752311 0.123752418 0.623754784 Si 0.123758519 0.623755585 0.623747259 kinetic energy (Ekin) = 0.00184029 Ry temperature = 27.67224952 K Ekin + Etot (const) = -62.17579266 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 23.5 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 7.0 total cpu time spent up to now is 23.5 secs total energy = -62.17801933 Ry Harris-Foulkes estimate = -62.17801943 Ry estimated scf accuracy < 0.00000015 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 6.0 total cpu time spent up to now is 23.6 secs total energy = -62.17801934 Ry Harris-Foulkes estimate = -62.17801949 Ry estimated scf accuracy < 0.00000042 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2220 -1.0660 -1.0660 -1.0660 -0.9816 -0.9816 -0.9816 3.5804 3.5804 3.5804 3.6246 3.6246 3.6246 6.5703 6.7767 6.7767 highest occupied level (ev): 6.7767 ! total energy = -62.17801940 Ry Harris-Foulkes estimate = -62.17801940 Ry estimated scf accuracy < 6.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00927586 -0.00927914 -0.00927299 atom 2 type 1 force = -0.00927234 -0.00927532 -0.00926316 atom 3 type 1 force = -0.00923827 -0.00925405 -0.00927915 atom 4 type 1 force = -0.00928246 -0.00926026 -0.00925384 atom 5 type 1 force = 0.00926151 0.00926818 0.00927231 atom 6 type 1 force = 0.00924927 0.00925559 0.00925778 atom 7 type 1 force = 0.00925762 0.00926953 0.00928325 atom 8 type 1 force = 0.00930051 0.00927548 0.00925580 Total force = 0.045400 Total SCF correction = 0.000086 Entering Dynamics: iteration = 69 time = 0.0668 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123925456 -0.123931592 -0.123926806 Si 0.376069774 0.376070406 -0.123924929 Si 0.376080212 -0.123919766 0.376070091 Si -0.123927003 0.376078449 0.376079163 Si 0.123918196 0.123923817 0.123927887 Si 0.623924223 0.623921690 0.123923763 Si 0.623926705 0.123926767 0.623929457 Si 0.123933349 0.623930231 0.623921374 kinetic energy (Ekin) = 0.00222564 Ry temperature = 33.46664940 K Ekin + Etot (const) = -62.17579376 Ry Linear momentum : -0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 24.1 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 total cpu time spent up to now is 24.1 secs total energy = -62.17838574 Ry Harris-Foulkes estimate = -62.17838598 Ry estimated scf accuracy < 0.00000035 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 6.0 total cpu time spent up to now is 24.2 secs total energy = -62.17838576 Ry Harris-Foulkes estimate = -62.17838611 Ry estimated scf accuracy < 0.00000096 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 5.0 total cpu time spent up to now is 24.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2218 -1.0598 -1.0597 -1.0597 -0.9874 -0.9874 -0.9874 3.5832 3.5832 3.5833 3.6215 3.6215 3.6215 6.5894 6.7669 6.7669 highest occupied level (ev): 6.7669 ! total energy = -62.17838591 Ry Harris-Foulkes estimate = -62.17838591 Ry estimated scf accuracy < 1.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00794075 -0.00795856 -0.00794451 atom 2 type 1 force = -0.00795895 -0.00795384 -0.00794333 atom 3 type 1 force = -0.00793078 -0.00792703 -0.00795086 atom 4 type 1 force = -0.00794461 -0.00793467 -0.00793498 atom 5 type 1 force = 0.00792653 0.00794786 0.00794792 atom 6 type 1 force = 0.00793425 0.00793189 0.00793419 atom 7 type 1 force = 0.00794999 0.00794409 0.00795858 atom 8 type 1 force = 0.00796432 0.00795025 0.00793298 Total force = 0.038915 Total SCF correction = 0.000031 Entering Dynamics: iteration = 70 time = 0.0677 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124111912 -0.124118472 -0.124113408 Si 0.375882878 0.375883601 -0.124111412 Si 0.375894016 -0.124105920 0.375883256 Si -0.124113585 0.375892156 0.375892948 Si 0.124104242 0.124110234 0.124114486 Si 0.624110656 0.624108012 0.124110119 Si 0.624113302 0.124113309 0.624116346 Si 0.124120403 0.624117080 0.624107665 kinetic energy (Ekin) = 0.00259111 Ry temperature = 38.96229898 K Ekin + Etot (const) = -62.17579480 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 24.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 5.0 total cpu time spent up to now is 24.8 secs total energy = -62.17871580 Ry Harris-Foulkes estimate = -62.17871588 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 6.0 total cpu time spent up to now is 24.9 secs total energy = -62.17871581 Ry Harris-Foulkes estimate = -62.17871592 Ry estimated scf accuracy < 0.00000029 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 24.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2216 -1.0531 -1.0531 -1.0531 -0.9936 -0.9936 -0.9935 3.5864 3.5864 3.5864 3.6182 3.6182 3.6182 6.6098 6.7566 6.7566 highest occupied level (ev): 6.7566 ! total energy = -62.17871585 Ry Harris-Foulkes estimate = -62.17871585 Ry estimated scf accuracy < 7.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00655091 -0.00655682 -0.00654471 atom 2 type 1 force = -0.00654035 -0.00654571 -0.00653253 atom 3 type 1 force = -0.00650634 -0.00651930 -0.00654619 atom 4 type 1 force = -0.00655402 -0.00652998 -0.00652875 atom 5 type 1 force = 0.00649839 0.00653857 0.00654233 atom 6 type 1 force = 0.00654917 0.00652473 0.00652774 atom 7 type 1 force = 0.00656107 0.00654390 0.00655780 atom 8 type 1 force = 0.00654300 0.00654462 0.00652432 Total force = 0.032029 Total SCF correction = 0.000086 Entering Dynamics: iteration = 71 time = 0.0687 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124308422 -0.124315416 -0.124310057 Si 0.375685943 0.375686749 -0.124307922 Si 0.375697832 -0.124302080 0.375686373 Si -0.124310228 0.375695841 0.375696712 Si 0.124300262 0.124306687 0.124311127 Si 0.624307142 0.624304349 0.124306495 Si 0.624309970 0.124309896 0.624313301 Si 0.124317500 0.624313974 0.624303971 kinetic energy (Ekin) = 0.00292015 Ry temperature = 43.90996877 K Ekin + Etot (const) = -62.17579570 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 25.5 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.24E-11, avg # of iterations = 6.0 total cpu time spent up to now is 25.6 secs total energy = -62.17899436 Ry Harris-Foulkes estimate = -62.17899459 Ry estimated scf accuracy < 0.00000033 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 25.6 secs total energy = -62.17899437 Ry Harris-Foulkes estimate = -62.17899470 Ry estimated scf accuracy < 0.00000090 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2215 -1.0462 -1.0462 -1.0462 -1.0001 -1.0001 -1.0001 3.5897 3.5898 3.5898 3.6147 3.6147 3.6147 6.6314 6.7457 6.7457 highest occupied level (ev): 6.7457 ! total energy = -62.17899452 Ry Harris-Foulkes estimate = -62.17899452 Ry estimated scf accuracy < 2.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00507437 -0.00508645 -0.00507537 atom 2 type 1 force = -0.00507979 -0.00507725 -0.00506427 atom 3 type 1 force = -0.00504511 -0.00505372 -0.00508185 atom 4 type 1 force = -0.00507651 -0.00505797 -0.00505412 atom 5 type 1 force = 0.00505538 0.00507008 0.00507375 atom 6 type 1 force = 0.00505389 0.00505567 0.00505937 atom 7 type 1 force = 0.00506468 0.00507030 0.00508460 atom 8 type 1 force = 0.00510183 0.00507934 0.00505789 Total force = 0.024833 Total SCF correction = 0.000060 Entering Dynamics: iteration = 72 time = 0.0697 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124512722 -0.124520167 -0.124514496 Si 0.375481212 0.375482104 -0.124512206 Si 0.375493905 -0.124505997 0.375481690 Si -0.124514663 0.375491762 0.375492718 Si 0.124504043 0.124510923 0.124515556 Si 0.624511385 0.624508446 0.124510637 Si 0.624514412 0.124514266 0.624518060 Si 0.124522428 0.624518665 0.624508041 kinetic energy (Ekin) = 0.00319806 Ry temperature = 48.08894324 K Ekin + Etot (const) = -62.17579645 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 26.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 6.0 total cpu time spent up to now is 26.3 secs total energy = -62.17920961 Ry Harris-Foulkes estimate = -62.17920980 Ry estimated scf accuracy < 0.00000027 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 6.0 total cpu time spent up to now is 26.4 secs total energy = -62.17920962 Ry Harris-Foulkes estimate = -62.17920990 Ry estimated scf accuracy < 0.00000074 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 5.0 total cpu time spent up to now is 26.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0392 -1.0392 -1.0392 -1.0068 -1.0068 -1.0068 3.5933 3.5933 3.5933 3.6110 3.6110 3.6110 6.6538 6.7343 6.7343 highest occupied level (ev): 6.7343 ! total energy = -62.17920974 Ry Harris-Foulkes estimate = -62.17920974 Ry estimated scf accuracy < 8.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00355568 -0.00357392 -0.00356232 atom 2 type 1 force = -0.00357048 -0.00356513 -0.00354871 atom 3 type 1 force = -0.00353344 -0.00353711 -0.00356969 atom 4 type 1 force = -0.00355955 -0.00354331 -0.00353902 atom 5 type 1 force = 0.00353245 0.00355579 0.00355904 atom 6 type 1 force = 0.00354436 0.00354350 0.00354781 atom 7 type 1 force = 0.00356080 0.00355509 0.00356878 atom 8 type 1 force = 0.00358154 0.00356510 0.00354412 Total force = 0.017415 Total SCF correction = 0.000029 Entering Dynamics: iteration = 73 time = 0.0706 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124722479 -0.124730405 -0.124724402 Si 0.375270999 0.375271986 -0.124721936 Si 0.375284554 -0.124715344 0.375271528 Si -0.124724561 0.375282243 0.375283292 Si 0.124713246 0.124720616 0.124725448 Si 0.624721069 0.624717982 0.124720224 Si 0.624724319 0.124724092 0.624728297 Si 0.124732854 0.624728828 0.624717550 kinetic energy (Ekin) = 0.00341273 Ry temperature = 51.31685321 K Ekin + Etot (const) = -62.17579701 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 27.1 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 5.0 total cpu time spent up to now is 27.2 secs total energy = -62.17935239 Ry Harris-Foulkes estimate = -62.17935242 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 6.0 total cpu time spent up to now is 27.2 secs total energy = -62.17935239 Ry Harris-Foulkes estimate = -62.17935244 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 27.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0321 -1.0321 -1.0321 -1.0138 -1.0137 -1.0137 3.5971 3.5971 3.5971 3.6072 3.6072 3.6072 6.6769 6.7227 6.7227 highest occupied level (ev): 6.7227 ! total energy = -62.17935241 Ry Harris-Foulkes estimate = -62.17935241 Ry estimated scf accuracy < 2.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00200288 -0.00203199 -0.00202060 atom 2 type 1 force = -0.00204450 -0.00202483 -0.00200731 atom 3 type 1 force = -0.00200228 -0.00199548 -0.00202966 atom 4 type 1 force = -0.00200648 -0.00200353 -0.00199857 atom 5 type 1 force = 0.00198038 0.00201451 0.00202091 atom 6 type 1 force = 0.00201400 0.00200136 0.00200505 atom 7 type 1 force = 0.00203082 0.00201365 0.00202946 atom 8 type 1 force = 0.00203094 0.00202632 0.00200072 Total force = 0.009867 Total SCF correction = 0.000047 Entering Dynamics: iteration = 74 time = 0.0716 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124935311 -0.124943761 -0.124937411 Si 0.375057649 0.375058761 -0.124934748 Si 0.375072130 -0.124927753 0.375058250 Si -0.124937540 0.375069650 0.375070798 Si 0.124925488 0.124933402 0.124938441 Si 0.624933844 0.624930590 0.124932890 Si 0.624937344 0.124937009 0.624941649 Si 0.124946397 0.624942102 0.624930131 kinetic energy (Ekin) = 0.00355506 Ry temperature = 53.45702463 K Ekin + Etot (const) = -62.17579735 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 27.8 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.64E-11, avg # of iterations = 6.0 total cpu time spent up to now is 27.9 secs total energy = -62.17941676 Ry Harris-Foulkes estimate = -62.17941684 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 27.9 secs total energy = -62.17941677 Ry Harris-Foulkes estimate = -62.17941688 Ry estimated scf accuracy < 0.00000028 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0250 -1.0250 -1.0249 -1.0208 -1.0208 -1.0207 3.6009 3.6009 3.6009 3.6033 3.6033 3.6033 6.7004 6.7110 6.7110 highest occupied level (ev): 6.7110 ! total energy = -62.17941682 Ry Harris-Foulkes estimate = -62.17941682 Ry estimated scf accuracy < 1.4E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00046804 -0.00048335 -0.00047104 atom 2 type 1 force = -0.00048208 -0.00047655 -0.00045693 atom 3 type 1 force = -0.00043845 -0.00044468 -0.00048260 atom 4 type 1 force = -0.00047008 -0.00045390 -0.00044788 atom 5 type 1 force = 0.00043400 0.00046441 0.00047253 atom 6 type 1 force = 0.00045939 0.00045032 0.00045679 atom 7 type 1 force = 0.00047536 0.00046551 0.00047903 atom 8 type 1 force = 0.00048990 0.00047822 0.00045009 Total force = 0.002277 Total SCF correction = 0.000049 Entering Dynamics: iteration = 75 time = 0.0726 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125148861 -0.125157859 -0.125151142 Si 0.374843558 0.374844804 -0.125148261 Si 0.374859032 -0.125140845 0.374844231 Si -0.125151239 0.374856360 0.374857616 Si 0.125138396 0.125146901 0.125152160 Si 0.625147324 0.625143890 0.125146256 Si 0.625151098 0.125150641 0.625155737 Si 0.125160692 0.625156109 0.625143402 kinetic energy (Ekin) = 0.00361934 Ry temperature = 54.42366122 K Ekin + Etot (const) = -62.17579747 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 28.5 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 5.0 total cpu time spent up to now is 28.6 secs total energy = -62.17940077 Ry Harris-Foulkes estimate = -62.17940083 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 4.0 total cpu time spent up to now is 28.7 secs total energy = -62.17940077 Ry Harris-Foulkes estimate = -62.17940086 Ry estimated scf accuracy < 0.00000024 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 28.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2212 -1.0278 -1.0278 -1.0278 -1.0180 -1.0180 -1.0180 3.5993 3.5993 3.5994 3.6049 3.6049 3.6049 6.6992 6.6992 6.7239 highest occupied level (ev): 6.7239 ! total energy = -62.17940081 Ry Harris-Foulkes estimate = -62.17940081 Ry estimated scf accuracy < 7.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00108170 0.00105511 0.00106937 atom 2 type 1 force = 0.00104761 0.00106316 0.00108465 atom 3 type 1 force = 0.00109305 0.00109721 0.00105724 atom 4 type 1 force = 0.00108060 0.00108772 0.00109199 atom 5 type 1 force = -0.00110204 -0.00107586 -0.00106668 atom 6 type 1 force = -0.00108785 -0.00109230 -0.00108333 atom 7 type 1 force = -0.00107024 -0.00107347 -0.00106199 atom 8 type 1 force = -0.00104283 -0.00106156 -0.00109125 Total force = 0.005271 Total SCF correction = 0.000033 Entering Dynamics: iteration = 76 time = 0.0735 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125360751 -0.125370338 -0.125363232 Si 0.374631076 0.374632478 -0.125360109 Si 0.374647612 -0.125352253 0.374631836 Si -0.125363281 0.374644740 0.374646111 Si 0.125349613 0.125358748 0.125364242 Si 0.625359134 0.625355512 0.125357959 Si 0.625363209 0.125362625 0.625368194 Si 0.125373386 0.625368487 0.625354999 kinetic energy (Ekin) = 0.00360344 Ry temperature = 54.18454012 K Ekin + Etot (const) = -62.17579737 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 29.3 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 5.0 total cpu time spent up to now is 29.3 secs total energy = -62.17930581 Ry Harris-Foulkes estimate = -62.17930583 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-11, avg # of iterations = 6.0 total cpu time spent up to now is 29.4 secs total energy = -62.17930581 Ry Harris-Foulkes estimate = -62.17930584 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-11, avg # of iterations = 5.0 total cpu time spent up to now is 29.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2213 -1.0347 -1.0347 -1.0347 -1.0112 -1.0112 -1.0112 3.5954 3.5954 3.5954 3.6088 3.6088 3.6089 6.6876 6.6876 6.7473 highest occupied level (ev): 6.7473 ! total energy = -62.17930583 Ry Harris-Foulkes estimate = -62.17930583 Ry estimated scf accuracy < 6.2E-11 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00259201 0.00256771 0.00258482 atom 2 type 1 force = 0.00256366 0.00257691 0.00259945 atom 3 type 1 force = 0.00261275 0.00261297 0.00257058 atom 4 type 1 force = 0.00259273 0.00260393 0.00260692 atom 5 type 1 force = -0.00262178 -0.00259135 -0.00258079 atom 6 type 1 force = -0.00259969 -0.00260918 -0.00259750 atom 7 type 1 force = -0.00257986 -0.00258649 -0.00257681 atom 8 type 1 force = -0.00255981 -0.00257449 -0.00260667 Total force = 0.012690 Total SCF correction = 0.000005 Entering Dynamics: iteration = 77 time = 0.0745 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125568662 -0.125578875 -0.125571354 Si 0.374422528 0.374424109 -0.125567967 Si 0.374440203 -0.125559651 0.374423385 Si -0.125571342 0.374437116 0.374438607 Si 0.125556806 0.125566618 0.125572362 Si 0.625566954 0.625563130 0.125565676 Si 0.625571361 0.125570639 0.625576697 Si 0.125582152 0.625576913 0.625562594 kinetic energy (Ekin) = 0.00350878 Ry temperature = 52.76106696 K Ekin + Etot (const) = -62.17579705 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 30.0 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.56E-12, avg # of iterations = 5.0 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2214 -1.0415 -1.0415 -1.0415 -1.0046 -1.0046 -1.0046 3.5915 3.5915 3.5916 3.6128 3.6128 3.6128 6.6762 6.6762 6.7703 highest occupied level (ev): 6.7703 ! total energy = -62.17913672 Ry Harris-Foulkes estimate = -62.17913673 Ry estimated scf accuracy < 9.4E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00407427 0.00403913 0.00405686 atom 2 type 1 force = 0.00402462 0.00404823 0.00407246 atom 3 type 1 force = 0.00407757 0.00408764 0.00404309 atom 4 type 1 force = 0.00407604 0.00407786 0.00408066 atom 5 type 1 force = -0.00409153 -0.00406468 -0.00405225 atom 6 type 1 force = -0.00407888 -0.00408109 -0.00407018 atom 7 type 1 force = -0.00405695 -0.00405980 -0.00404816 atom 8 type 1 force = -0.00402514 -0.00404729 -0.00408249 Total force = 0.019906 Total SCF correction = 0.000119 Entering Dynamics: iteration = 78 time = 0.0755 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125770319 -0.125781213 -0.125773249 Si 0.374220158 0.374221953 -0.125769574 Si 0.374239053 -0.125760773 0.374221141 Si -0.125773147 0.374235752 0.374237367 Si 0.125757719 0.125768248 0.125774262 Si 0.625768513 0.625764484 0.125767145 Si 0.625773285 0.125772422 0.625778985 Si 0.125784738 0.625779127 0.625763923 kinetic energy (Ekin) = 0.00334019 Ry temperature = 50.22603995 K Ekin + Etot (const) = -62.17579653 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 30.7 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 5.0 total cpu time spent up to now is 30.7 secs total energy = -62.17890137 Ry Harris-Foulkes estimate = -62.17890156 Ry estimated scf accuracy < 0.00000027 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 6.0 total cpu time spent up to now is 30.7 secs total energy = -62.17890138 Ry Harris-Foulkes estimate = -62.17890166 Ry estimated scf accuracy < 0.00000075 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-10, avg # of iterations = 6.0 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2215 -1.0481 -1.0481 -1.0481 -0.9983 -0.9983 -0.9983 3.5877 3.5878 3.5878 3.6167 3.6167 3.6167 6.6651 6.6651 6.7926 highest occupied level (ev): 6.7926 ! total energy = -62.17890150 Ry Harris-Foulkes estimate = -62.17890150 Ry estimated scf accuracy < 5.6E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00548098 0.00545545 0.00547372 atom 2 type 1 force = 0.00544847 0.00546319 0.00548843 atom 3 type 1 force = 0.00550222 0.00550365 0.00545759 atom 4 type 1 force = 0.00548456 0.00549489 0.00549788 atom 5 type 1 force = -0.00551832 -0.00548031 -0.00546809 atom 6 type 1 force = -0.00548676 -0.00549886 -0.00548564 atom 7 type 1 force = -0.00546313 -0.00547676 -0.00546588 atom 8 type 1 force = -0.00544801 -0.00546124 -0.00549801 Total force = 0.026843 Total SCF correction = 0.000022 Entering Dynamics: iteration = 79 time = 0.0764 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125963564 -0.125975176 -0.125966743 Si 0.374026152 0.374028183 -0.125962757 Si 0.374046348 -0.125953448 0.374027274 Si -0.125966534 0.374042822 0.374044566 Si 0.125950161 0.125961467 0.125967770 Si 0.625961650 0.625957397 0.125960194 Si 0.625966824 0.125965798 0.625972884 Si 0.125978963 0.625972959 0.625956813 kinetic energy (Ekin) = 0.00310565 Ry temperature = 46.69927395 K Ekin + Etot (const) = -62.17579586 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 31.3 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 5.0 total cpu time spent up to now is 31.3 secs total energy = -62.17861082 Ry Harris-Foulkes estimate = -62.17861089 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 31.3 secs total energy = -62.17861083 Ry Harris-Foulkes estimate = -62.17861092 Ry estimated scf accuracy < 0.00000026 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2217 -1.0544 -1.0544 -1.0544 -0.9924 -0.9924 -0.9924 3.5841 3.5841 3.5841 3.6205 3.6205 3.6205 6.6545 6.6545 6.8140 highest occupied level (ev): 6.8140 ! total energy = -62.17861087 Ry Harris-Foulkes estimate = -62.17861087 Ry estimated scf accuracy < 1.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00682473 0.00679702 0.00681990 atom 2 type 1 force = 0.00679311 0.00680671 0.00683558 atom 3 type 1 force = 0.00685352 0.00685261 0.00680109 atom 4 type 1 force = 0.00682724 0.00684232 0.00684249 atom 5 type 1 force = -0.00686293 -0.00682771 -0.00681164 atom 6 type 1 force = -0.00683741 -0.00684725 -0.00683158 atom 7 type 1 force = -0.00681076 -0.00681928 -0.00681054 atom 8 type 1 force = -0.00678750 -0.00680443 -0.00684530 Total force = 0.033434 Total SCF correction = 0.000013 Entering Dynamics: iteration = 80 time = 0.0774 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126146332 -0.126158707 -0.126149768 Si 0.373842572 0.373844860 -0.126145448 Si 0.373864163 -0.126135605 0.373843846 Si -0.126149441 0.373860395 0.373862267 Si 0.126132069 0.126144205 0.126150821 Si 0.626144292 0.626139800 0.126142757 Si 0.626149909 0.126148706 0.626156329 Si 0.126162769 0.626156346 0.626139195 kinetic energy (Ekin) = 0.00281583 Ry temperature = 42.34136363 K Ekin + Etot (const) = -62.17579504 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 31.9 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 6.0 total cpu time spent up to now is 32.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2219 -1.0604 -1.0604 -1.0603 -0.9869 -0.9869 -0.9869 3.5806 3.5806 3.5807 3.6242 3.6242 3.6242 6.6446 6.6446 6.8343 highest occupied level (ev): 6.8343 ! total energy = -62.17827773 Ry Harris-Foulkes estimate = -62.17827774 Ry estimated scf accuracy < 6.8E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00808045 0.00805768 0.00808277 atom 2 type 1 force = 0.00805886 0.00806672 0.00809771 atom 3 type 1 force = 0.00812235 0.00811490 0.00806062 atom 4 type 1 force = 0.00808610 0.00810875 0.00810722 atom 5 type 1 force = -0.00813673 -0.00808896 -0.00807052 atom 6 type 1 force = -0.00809174 -0.00811318 -0.00809379 atom 7 type 1 force = -0.00806233 -0.00808078 -0.00807392 atom 8 type 1 force = -0.00805698 -0.00806511 -0.00811009 Total force = 0.039618 Total SCF correction = 0.000097 Entering Dynamics: iteration = 81 time = 0.0784 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126316698 -0.126329869 -0.126320387 Si 0.373671362 0.373673920 -0.126315708 Si 0.373694445 -0.126305306 0.373672791 Si -0.126319936 0.373690414 0.373692413 Si 0.126301487 0.126314528 0.126321485 Si 0.626314514 0.626309750 0.126312896 Si 0.626320618 0.126319211 0.626327381 Si 0.126334208 0.626327353 0.626309129 kinetic energy (Ekin) = 0.00248362 Ry temperature = 37.34587964 K Ekin + Etot (const) = -62.17579411 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 32.7 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 5.0 total cpu time spent up to now is 32.8 secs total energy = -62.17791652 Ry Harris-Foulkes estimate = -62.17791667 Ry estimated scf accuracy < 0.00000020 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 6.0 total cpu time spent up to now is 32.8 secs total energy = -62.17791654 Ry Harris-Foulkes estimate = -62.17791675 Ry estimated scf accuracy < 0.00000058 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32.8 secs total energy = -62.17791662 Ry Harris-Foulkes estimate = -62.17791662 Ry estimated scf accuracy < 0.00000001 Ry iteration # 4 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 5.0 total cpu time spent up to now is 32.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2221 -1.0659 -1.0659 -1.0659 -0.9819 -0.9819 -0.9819 3.5774 3.5774 3.5774 3.6276 3.6276 3.6276 6.6353 6.6353 6.8532 highest occupied level (ev): 6.8532 ! total energy = -62.17791663 Ry Harris-Foulkes estimate = -62.17791663 Ry estimated scf accuracy < 8.6E-10 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00925255 0.00922109 0.00924976 atom 2 type 1 force = 0.00922123 0.00923447 0.00926711 atom 3 type 1 force = 0.00928941 0.00928556 0.00922764 atom 4 type 1 force = 0.00925568 0.00927726 0.00927409 atom 5 type 1 force = -0.00929551 -0.00925773 -0.00923690 atom 6 type 1 force = -0.00927259 -0.00928218 -0.00926132 atom 7 type 1 force = -0.00924049 -0.00924643 -0.00923990 atom 8 type 1 force = -0.00921028 -0.00923205 -0.00928048 Total force = 0.045339 Total SCF correction = 0.000035 Entering Dynamics: iteration = 82 time = 0.0793 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126472862 -0.126486878 -0.126476807 Si 0.373514306 0.373517154 -0.126471745 Si 0.373538986 -0.126460754 0.373515900 Si -0.126476225 0.373534673 0.373536794 Si 0.126456637 0.126470640 0.126477971 Si 0.626470503 0.626465452 0.126468820 Si 0.626477144 0.126475524 0.626484250 Si 0.126491510 0.626484190 0.626464818 kinetic energy (Ekin) = 0.00212349 Ry temperature = 31.93061002 K Ekin + Etot (const) = -62.17579314 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 33.4 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 5.0 total cpu time spent up to now is 33.5 secs total energy = -62.17754300 Ry Harris-Foulkes estimate = -62.17754307 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 5.0 total cpu time spent up to now is 33.5 secs total energy = -62.17754301 Ry Harris-Foulkes estimate = -62.17754311 Ry estimated scf accuracy < 0.00000028 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 5.0 total cpu time spent up to now is 33.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2223 -1.0710 -1.0710 -1.0710 -0.9773 -0.9773 -0.9773 3.5744 3.5744 3.5744 3.6308 3.6308 3.6308 6.6268 6.6268 6.8706 highest occupied level (ev): 6.8706 ! total energy = -62.17754305 Ry Harris-Foulkes estimate = -62.17754305 Ry estimated scf accuracy < 5.8E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01031827 0.01028114 0.01031251 atom 2 type 1 force = 0.01027605 0.01029491 0.01033301 atom 3 type 1 force = 0.01034999 0.01035203 0.01028638 atom 4 type 1 force = 0.01032479 0.01034121 0.01033767 atom 5 type 1 force = -0.01036344 -0.01032193 -0.01030041 atom 6 type 1 force = -0.01033474 -0.01034934 -0.01032338 atom 7 type 1 force = -0.01030173 -0.01030439 -0.01030152 atom 8 type 1 force = -0.01026919 -0.01029364 -0.01034426 Total force = 0.050545 Total SCF correction = 0.000029 Entering Dynamics: iteration = 83 time = 0.0803 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126613188 -0.126628106 -0.126617399 Si 0.373373024 0.373376190 -0.126611921 Si 0.373399414 -0.126600312 0.373374798 Si -0.126616665 0.373394805 0.373397042 Si 0.126595881 0.126610909 0.126618646 Si 0.626610629 0.626605268 0.126608897 Si 0.626617857 0.126616020 0.626625307 Si 0.126633049 0.626625226 0.626604630 kinetic energy (Ekin) = 0.00175090 Ry temperature = 26.32814294 K Ekin + Etot (const) = -62.17579214 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 34.1 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 7.0 total cpu time spent up to now is 34.1 secs total energy = -62.17717282 Ry Harris-Foulkes estimate = -62.17717284 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 6.0 total cpu time spent up to now is 34.2 secs total energy = -62.17717282 Ry Harris-Foulkes estimate = -62.17717286 Ry estimated scf accuracy < 0.00000011 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 6.0 total cpu time spent up to now is 34.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2225 -1.0755 -1.0755 -1.0755 -0.9733 -0.9733 -0.9733 3.5717 3.5717 3.5717 3.6337 3.6337 3.6337 6.6192 6.6192 6.8862 highest occupied level (ev): 6.8862 ! total energy = -62.17717284 Ry Harris-Foulkes estimate = -62.17717284 Ry estimated scf accuracy < 2.8E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01126451 0.01122779 0.01126375 atom 2 type 1 force = 0.01122452 0.01124067 0.01128158 atom 3 type 1 force = 0.01130435 0.01130370 0.01123420 atom 4 type 1 force = 0.01127162 0.01129275 0.01128555 atom 5 type 1 force = -0.01131328 -0.01127422 -0.01124616 atom 6 type 1 force = -0.01128784 -0.01129838 -0.01127279 atom 7 type 1 force = -0.01124814 -0.01125421 -0.01125074 atom 8 type 1 force = -0.01121573 -0.01123809 -0.01129540 Total force = 0.055193 Total SCF correction = 0.000020 Entering Dynamics: iteration = 84 time = 0.0813 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126736223 -0.126752100 -0.126740702 Si 0.373248970 0.373252480 -0.126734780 Si 0.373277193 -0.126722520 0.373250939 Si -0.126739804 0.373272271 0.373274614 Si 0.126717759 0.126733872 0.126742059 Si 0.626733428 0.626727742 0.126731672 Si 0.626741305 0.126739241 0.626749095 Si 0.126757372 0.626749013 0.626727103 kinetic energy (Ekin) = 0.00138167 Ry temperature = 20.77600015 K Ekin + Etot (const) = -62.17579117 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 34.9 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-12, avg # of iterations = 6.0 total cpu time spent up to now is 35.0 secs total energy = -62.17682151 Ry Harris-Foulkes estimate = -62.17682152 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 7.0 total cpu time spent up to now is 35.0 secs total energy = -62.17682151 Ry Harris-Foulkes estimate = -62.17682152 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 35.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2228 -1.0795 -1.0795 -1.0795 -0.9698 -0.9698 -0.9697 3.5693 3.5693 3.5693 3.6363 3.6363 3.6363 6.6125 6.6125 6.8999 highest occupied level (ev): 6.8999 ! total energy = -62.17682152 Ry Harris-Foulkes estimate = -62.17682152 Ry estimated scf accuracy < 4.9E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01209199 0.01205097 0.01209108 atom 2 type 1 force = 0.01204688 0.01206540 0.01210991 atom 3 type 1 force = 0.01213104 0.01213565 0.01206093 atom 4 type 1 force = 0.01210375 0.01212181 0.01211220 atom 5 type 1 force = -0.01214318 -0.01210478 -0.01207378 atom 6 type 1 force = -0.01211777 -0.01212589 -0.01209613 atom 7 type 1 force = -0.01207486 -0.01208020 -0.01207937 atom 8 type 1 force = -0.01203785 -0.01206298 -0.01212485 Total force = 0.059246 Total SCF correction = 0.000023 Entering Dynamics: iteration = 85 time = 0.0822 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126840698 -0.126857596 -0.126845445 Si 0.373143408 0.373147290 -0.126839051 Si 0.373173593 -0.126826100 0.373145594 Si -0.126844365 0.373168344 0.373170776 Si 0.126820997 0.126838255 0.126846940 Si 0.626837628 0.626831604 0.126835880 Si 0.626846219 0.126843920 0.626854341 Si 0.126863218 0.626854284 0.626830965 kinetic energy (Ekin) = 0.00103126 Ry temperature = 15.50700194 K Ekin + Etot (const) = -62.17579025 Ry Linear momentum : -0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 35.6 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-12, avg # of iterations = 6.0 total cpu time spent up to now is 35.7 secs total energy = -62.17650367 Ry Harris-Foulkes estimate = -62.17650368 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 6.0 total cpu time spent up to now is 35.7 secs total energy = -62.17650367 Ry Harris-Foulkes estimate = -62.17650368 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 6.0 total cpu time spent up to now is 35.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2229 -1.0829 -1.0829 -1.0828 -0.9668 -0.9668 -0.9668 3.5673 3.5673 3.5673 3.6385 3.6385 3.6385 6.6069 6.6069 6.9115 highest occupied level (ev): 6.9115 ! total energy = -62.17650368 Ry Harris-Foulkes estimate = -62.17650368 Ry estimated scf accuracy < 1.1E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01278662 0.01274801 0.01279238 atom 2 type 1 force = 0.01274581 0.01276130 0.01280902 atom 3 type 1 force = 0.01283736 0.01283623 0.01275610 atom 4 type 1 force = 0.01279964 0.01282425 0.01281276 atom 5 type 1 force = -0.01285026 -0.01280364 -0.01277016 atom 6 type 1 force = -0.01281362 -0.01283070 -0.01279830 atom 7 type 1 force = -0.01276794 -0.01277763 -0.01277772 atom 8 type 1 force = -0.01273760 -0.01275783 -0.01282408 Total force = 0.062670 Total SCF correction = 0.000011 Entering Dynamics: iteration = 86 time = 0.0832 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126925546 -0.126943525 -0.126930553 Si 0.373057410 0.373061687 -0.126923661 Si 0.373089697 -0.126909977 0.373059828 Si -0.126929279 0.373084100 0.373086606 Si 0.126904512 0.126922986 0.126932219 Si 0.626922159 0.626915771 0.126920443 Si 0.626931534 0.126928985 0.626939975 Si 0.126949513 0.626939972 0.626915144 kinetic energy (Ekin) = 0.00071425 Ry temperature = 10.74007243 K Ekin + Etot (const) = -62.17578943 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 36.3 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-12, avg # of iterations = 6.0 total cpu time spent up to now is 36.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0856 -1.0856 -1.0856 -0.9645 -0.9644 -0.9644 3.5657 3.5657 3.5657 3.6403 3.6403 3.6403 6.6023 6.6023 6.9210 highest occupied level (ev): 6.9210 ! total energy = -62.17623242 Ry Harris-Foulkes estimate = -62.17623242 Ry estimated scf accuracy < 8.4E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01335670 0.01330866 0.01335370 atom 2 type 1 force = 0.01330081 0.01332423 0.01337425 atom 3 type 1 force = 0.01340092 0.01340773 0.01332318 atom 4 type 1 force = 0.01337309 0.01339091 0.01338074 atom 5 type 1 force = -0.01341062 -0.01337401 -0.01333031 atom 6 type 1 force = -0.01338953 -0.01339365 -0.01335833 atom 7 type 1 force = -0.01334036 -0.01334399 -0.01334536 atom 8 type 1 force = -0.01329101 -0.01331988 -0.01339786 Total force = 0.065440 Total SCF correction = 0.000118 Entering Dynamics: iteration = 87 time = 0.0842 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126989892 -0.127009025 -0.126995163 Si 0.372991827 0.372996537 -0.126987743 Si 0.373026371 -0.126973274 0.372994512 Si -0.126993666 0.373020412 0.373022974 Si 0.126967442 0.126987188 0.126997036 Si 0.626986138 0.626979380 0.126984502 Si 0.626996373 0.126993569 0.627005124 Si 0.127015407 0.627005215 0.626978757 kinetic energy (Ekin) = 0.00044369 Ry temperature = 6.67169981 K Ekin + Etot (const) = -62.17578873 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 37.0 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 5.0 total cpu time spent up to now is 37.0 secs total energy = -62.17601874 Ry Harris-Foulkes estimate = -62.17601890 Ry estimated scf accuracy < 0.00000022 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 6.0 total cpu time spent up to now is 37.0 secs total energy = -62.17601875 Ry Harris-Foulkes estimate = -62.17601899 Ry estimated scf accuracy < 0.00000066 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 5.0 total cpu time spent up to now is 37.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2232 -1.0877 -1.0877 -1.0876 -0.9627 -0.9627 -0.9626 3.5644 3.5644 3.5644 3.6416 3.6417 3.6417 6.5988 6.5988 6.9281 highest occupied level (ev): 6.9281 ! total energy = -62.17601885 Ry Harris-Foulkes estimate = -62.17601885 Ry estimated scf accuracy < 1.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01377875 0.01374069 0.01378845 atom 2 type 1 force = 0.01373634 0.01374673 0.01380671 atom 3 type 1 force = 0.01383137 0.01383700 0.01374186 atom 4 type 1 force = 0.01379485 0.01381651 0.01380516 atom 5 type 1 force = -0.01384874 -0.01380161 -0.01376364 atom 6 type 1 force = -0.01381310 -0.01382593 -0.01379095 atom 7 type 1 force = -0.01375897 -0.01377086 -0.01376907 atom 8 type 1 force = -0.01372050 -0.01374253 -0.01381852 Total force = 0.067534 Total SCF correction = 0.000046 Entering Dynamics: iteration = 88 time = 0.0851 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127033089 -0.127053435 -0.127038610 Si 0.372947330 0.372952486 -0.127030632 Si 0.372984275 -0.127015333 0.372950290 Si -0.127036879 0.372977930 0.372980533 Si 0.127009114 0.127030205 0.127040728 Si 0.627028915 0.627021767 0.127027393 Si 0.627040093 0.127037015 0.627049138 Si 0.127060241 0.627049364 0.627021160 kinetic energy (Ekin) = 0.00023067 Ry temperature = 3.46852528 K Ekin + Etot (const) = -62.17578818 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 37.6 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.67E-11, avg # of iterations = 7.0 total cpu time spent up to now is 37.7 secs total energy = -62.17587164 Ry Harris-Foulkes estimate = -62.17587170 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 6.0 total cpu time spent up to now is 37.7 secs total energy = -62.17587164 Ry Harris-Foulkes estimate = -62.17587173 Ry estimated scf accuracy < 0.00000029 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 5.0 total cpu time spent up to now is 37.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0891 -1.0891 -1.0891 -0.9615 -0.9615 -0.9614 3.5636 3.5636 3.5636 3.6426 3.6426 3.6426 6.5965 6.5965 6.9330 highest occupied level (ev): 6.9330 ! total energy = -62.17587168 Ry Harris-Foulkes estimate = -62.17587168 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01405952 0.01401897 0.01407193 atom 2 type 1 force = 0.01401872 0.01402998 0.01408777 atom 3 type 1 force = 0.01412981 0.01412752 0.01402943 atom 4 type 1 force = 0.01407943 0.01411033 0.01409883 atom 5 type 1 force = -0.01414486 -0.01408817 -0.01404471 atom 6 type 1 force = -0.01409702 -0.01411821 -0.01407696 atom 7 type 1 force = -0.01403903 -0.01405301 -0.01405761 atom 8 type 1 force = -0.01400657 -0.01402742 -0.01410868 Total force = 0.068938 Total SCF correction = 0.000035 Entering Dynamics: iteration = 89 time = 0.0861 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127054705 -0.127076326 -0.127060456 Si 0.372924350 0.372929972 -0.127051897 Si 0.372963868 -0.127035706 0.372927602 Si -0.127058481 0.372957107 0.372959732 Si 0.127029076 0.127051598 0.127062861 Si 0.627050053 0.627042483 0.127048676 Si 0.627062264 0.127058891 0.627071575 Si 0.127083575 0.627071982 0.627041906 kinetic energy (Ekin) = 0.00008387 Ry temperature = 1.26110972 K Ekin + Etot (const) = -62.17578781 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 38.3 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 7.0 total cpu time spent up to now is 38.3 secs total energy = -62.17579686 Ry Harris-Foulkes estimate = -62.17579688 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-11, avg # of iterations = 7.0 total cpu time spent up to now is 38.4 secs total energy = -62.17579686 Ry Harris-Foulkes estimate = -62.17579689 Ry estimated scf accuracy < 0.00000010 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-11, avg # of iterations = 5.0 total cpu time spent up to now is 38.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0898 -1.0898 -1.0897 -0.9609 -0.9609 -0.9609 3.5631 3.5632 3.5632 3.6430 3.6430 3.6430 6.5953 6.5953 6.9354 highest occupied level (ev): 6.9354 ! total energy = -62.17579687 Ry Harris-Foulkes estimate = -62.17579688 Ry estimated scf accuracy < 6.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01419880 0.01415533 0.01421648 atom 2 type 1 force = 0.01416013 0.01417172 0.01423431 atom 3 type 1 force = 0.01427747 0.01427377 0.01416679 atom 4 type 1 force = 0.01422275 0.01425890 0.01424239 atom 5 type 1 force = -0.01429002 -0.01423008 -0.01418544 atom 6 type 1 force = -0.01424478 -0.01426891 -0.01422217 atom 7 type 1 force = -0.01418336 -0.01419364 -0.01419842 atom 8 type 1 force = -0.01414098 -0.01416709 -0.01425394 Total force = 0.069639 Total SCF correction = 0.000025 Entering Dynamics: iteration = 90 time = 0.0871 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127054527 -0.127077490 -0.127060481 Si 0.372923105 0.372929209 -0.127051313 Si 0.372965376 -0.127034170 0.372926659 Si -0.127058251 0.372958171 0.372960793 Si 0.127027103 0.127051149 0.127063221 Si 0.627049327 0.627041297 0.127048130 Si 0.627062664 0.127058980 0.627072218 Si 0.127085204 0.627072854 0.627040774 kinetic energy (Ekin) = 0.00000925 Ry temperature = 0.13912781 K Ekin + Etot (const) = -62.17578762 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 39.0 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 8.0 total cpu time spent up to now is 39.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2234 -1.0898 -1.0898 -1.0897 -0.9609 -0.9609 -0.9608 3.5631 3.5632 3.5632 3.6430 3.6430 3.6430 6.5953 6.5953 6.9353 highest occupied level (ev): 6.9353 ! total energy = -62.17579747 Ry Harris-Foulkes estimate = -62.17579747 Ry estimated scf accuracy < 6.8E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01421161 0.01415023 0.01421564 atom 2 type 1 force = 0.01413837 0.01416592 0.01423376 atom 3 type 1 force = 0.01427122 0.01427700 0.01416512 atom 4 type 1 force = 0.01423385 0.01426186 0.01424081 atom 5 type 1 force = -0.01429607 -0.01423958 -0.01418069 atom 6 type 1 force = -0.01424449 -0.01426277 -0.01421435 atom 7 type 1 force = -0.01417757 -0.01419083 -0.01419690 atom 8 type 1 force = -0.01413693 -0.01416183 -0.01426340 Total force = 0.069633 Total SCF correction = 0.000091 Entering Dynamics: iteration = 91 time = 0.0880 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127032535 -0.127056934 -0.127038686 Si 0.372943562 0.372950191 -0.127028881 Si 0.372988789 -0.127010719 0.372947459 Si -0.127036173 0.372981126 0.372983712 Si 0.127003186 0.127028842 0.127041814 Si 0.627026736 0.627018218 0.127025764 Si 0.627041302 0.127037287 0.627051070 Si 0.127065133 0.627051988 0.627017748 kinetic energy (Ekin) = 0.00000985 Ry temperature = 0.14805760 K Ekin + Etot (const) = -62.17578762 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 39.6 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 7.0 total cpu time spent up to now is 39.6 secs total energy = -62.17587195 Ry Harris-Foulkes estimate = -62.17587402 Ry estimated scf accuracy < 0.00000298 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 6.0 total cpu time spent up to now is 39.7 secs total energy = -62.17587194 Ry Harris-Foulkes estimate = -62.17587532 Ry estimated scf accuracy < 0.00000993 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 5.0 total cpu time spent up to now is 39.7 secs total energy = -62.17587341 Ry Harris-Foulkes estimate = -62.17587343 Ry estimated scf accuracy < 0.00000006 Ry iteration # 4 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 6.0 total cpu time spent up to now is 39.7 secs total energy = -62.17587344 Ry Harris-Foulkes estimate = -62.17587344 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 5.0 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2233 -1.0891 -1.0891 -1.0890 -0.9615 -0.9615 -0.9615 3.5636 3.5636 3.5636 3.6426 3.6426 3.6426 6.5965 6.5965 6.9329 highest occupied level (ev): 6.9329 ! total energy = -62.17587344 Ry Harris-Foulkes estimate = -62.17587344 Ry estimated scf accuracy < 2.3E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01405233 0.01400476 0.01406796 atom 2 type 1 force = 0.01400542 0.01401769 0.01409362 atom 3 type 1 force = 0.01413608 0.01413560 0.01401134 atom 4 type 1 force = 0.01407901 0.01411487 0.01409991 atom 5 type 1 force = -0.01415486 -0.01408601 -0.01403694 atom 6 type 1 force = -0.01409891 -0.01412934 -0.01407918 atom 7 type 1 force = -0.01403156 -0.01403990 -0.01404524 atom 8 type 1 force = -0.01398750 -0.01401768 -0.01411148 Total force = 0.068920 Total SCF correction = 0.000052 Entering Dynamics: iteration = 92 time = 0.0890 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126988973 -0.127014881 -0.126995297 Si 0.372985516 0.372992689 -0.126984816 Si 0.373033901 -0.126965571 0.372989765 Si -0.126992485 0.373025747 0.373028274 Si 0.126957542 0.126984915 0.126998861 Si 0.626982504 0.626973452 0.126981789 Si 0.626998402 0.126994043 0.627008363 Si 0.127023592 0.627009606 0.626973062 kinetic energy (Ekin) = 0.00008562 Ry temperature = 1.28752486 K Ekin + Etot (const) = -62.17578782 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 40.3 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 7.0 total cpu time spent up to now is 40.4 secs total energy = -62.17602146 Ry Harris-Foulkes estimate = -62.17602181 Ry estimated scf accuracy < 0.00000049 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 6.0 total cpu time spent up to now is 40.4 secs total energy = -62.17602147 Ry Harris-Foulkes estimate = -62.17602202 Ry estimated scf accuracy < 0.00000155 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 5.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2232 -1.0877 -1.0877 -1.0876 -0.9627 -0.9627 -0.9626 3.5644 3.5644 3.5644 3.6416 3.6416 3.6417 6.5989 6.5989 6.9280 highest occupied level (ev): 6.9280 ! total energy = -62.17602171 Ry Harris-Foulkes estimate = -62.17602171 Ry estimated scf accuracy < 6.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01376636 0.01371701 0.01377846 atom 2 type 1 force = 0.01371037 0.01371519 0.01380732 atom 3 type 1 force = 0.01384898 0.01385889 0.01372321 atom 4 type 1 force = 0.01379288 0.01382920 0.01381076 atom 5 type 1 force = -0.01387696 -0.01380541 -0.01374098 atom 6 type 1 force = -0.01380785 -0.01383911 -0.01379133 atom 7 type 1 force = -0.01373593 -0.01375378 -0.01375901 atom 8 type 1 force = -0.01369785 -0.01372200 -0.01382844 Total force = 0.067508 Total SCF correction = 0.000094 Entering Dynamics: iteration = 93 time = 0.0900 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126924281 -0.126951773 -0.126930760 Si 0.373048515 0.373056239 -0.126919558 Si 0.373100269 -0.126899151 0.373053136 Si -0.126927626 0.373091594 0.373094035 Si 0.126890598 0.126919796 0.126934817 Si 0.626917078 0.626907444 0.126916644 Si 0.626934419 0.126929689 0.626944536 Si 0.126961026 0.626946162 0.626907150 kinetic energy (Ekin) = 0.00023352 Ry temperature = 3.51135708 K Ekin + Etot (const) = -62.17578819 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 41.0 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 6.0 total cpu time spent up to now is 41.1 secs total energy = -62.17623611 Ry Harris-Foulkes estimate = -62.17623632 Ry estimated scf accuracy < 0.00000029 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-10, avg # of iterations = 6.0 total cpu time spent up to now is 41.1 secs total energy = -62.17623611 Ry Harris-Foulkes estimate = -62.17623645 Ry estimated scf accuracy < 0.00000103 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-10, avg # of iterations = 6.0 total cpu time spent up to now is 41.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2231 -1.0856 -1.0856 -1.0856 -0.9645 -0.9645 -0.9645 3.5657 3.5657 3.5657 3.6403 3.6403 3.6403 6.6024 6.6024 6.9208 highest occupied level (ev): 6.9208 ! total energy = -62.17623626 Ry Harris-Foulkes estimate = -62.17623626 Ry estimated scf accuracy < 2.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01333427 0.01327646 0.01334665 atom 2 type 1 force = 0.01327649 0.01329568 0.01338173 atom 3 type 1 force = 0.01342729 0.01341993 0.01328272 atom 4 type 1 force = 0.01336432 0.01340912 0.01338871 atom 5 type 1 force = -0.01345221 -0.01337917 -0.01331112 atom 6 type 1 force = -0.01338129 -0.01341238 -0.01335983 atom 7 type 1 force = -0.01331294 -0.01332611 -0.01333104 atom 8 type 1 force = -0.01325593 -0.01328353 -0.01339782 Total force = 0.065403 Total SCF correction = 0.000043 Entering Dynamics: iteration = 94 time = 0.0910 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126839121 -0.126868287 -0.126845735 Si 0.373131893 0.373140198 -0.126833760 Si 0.373187248 -0.126812131 0.373136895 Si -0.126842253 0.373178024 0.373180347 Si 0.126803006 0.126834142 0.126850340 Si 0.626831113 0.626820848 0.126830993 Si 0.626850001 0.126844879 0.626860247 Si 0.126878113 0.626862328 0.626820673 kinetic energy (Ekin) = 0.00044752 Ry temperature = 6.72927982 K Ekin + Etot (const) = -62.17578874 Ry Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 41.8 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 6.0 total cpu time spent up to now is 41.8 secs total energy = -62.17650827 Ry Harris-Foulkes estimate = -62.17650838 Ry estimated scf accuracy < 0.00000015 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 6.0 total cpu time spent up to now is 41.8 secs total energy = -62.17650827 Ry Harris-Foulkes estimate = -62.17650844 Ry estimated scf accuracy < 0.00000048 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 5.0 total cpu time spent up to now is 41.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2229 -1.0828 -1.0828 -1.0828 -0.9669 -0.9669 -0.9668 3.5673 3.5673 3.5673 3.6385 3.6385 3.6385 6.6070 6.6070 6.9113 highest occupied level (ev): 6.9113 ! total energy = -62.17650835 Ry Harris-Foulkes estimate = -62.17650835 Ry estimated scf accuracy < 2.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01277099 0.01270314 0.01278646 atom 2 type 1 force = 0.01270074 0.01272669 0.01280367 atom 3 type 1 force = 0.01286444 0.01286170 0.01272712 atom 4 type 1 force = 0.01279291 0.01283896 0.01281456 atom 5 type 1 force = -0.01287685 -0.01281286 -0.01274679 atom 6 type 1 force = -0.01282565 -0.01284630 -0.01279571 atom 7 type 1 force = -0.01273885 -0.01275922 -0.01275549 atom 8 type 1 force = -0.01268773 -0.01271211 -0.01283382 Total force = 0.062622 Total SCF correction = 0.000042 Entering Dynamics: iteration = 95 time = 0.0919 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126734359 -0.126765303 -0.126741085 Si 0.373234765 0.373243691 -0.126728309 Si 0.373293974 -0.126705370 0.373240189 Si -0.126737244 0.373284161 0.373286328 Si 0.126695648 0.126728821 0.126746299 Si 0.626725461 0.626714534 0.126725701 Si 0.626746030 0.126740485 0.626756380 Si 0.126775725 0.626758982 0.626714497 kinetic energy (Ekin) = 0.00071891 Ry temperature = 10.81009468 K Ekin + Etot (const) = -62.17578944 Ry Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 42.5 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 6.0 total cpu time spent up to now is 42.5 secs total energy = -62.17682680 Ry Harris-Foulkes estimate = -62.17682684 Ry estimated scf accuracy < 0.00000007 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 6.0 total cpu time spent up to now is 42.6 secs total energy = -62.17682680 Ry Harris-Foulkes estimate = -62.17682687 Ry estimated scf accuracy < 0.00000020 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 5.0 total cpu time spent up to now is 42.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2228 -1.0794 -1.0794 -1.0794 -0.9698 -0.9698 -0.9698 3.5694 3.5694 3.5694 3.6363 3.6363 3.6363 6.6126 6.6126 6.8997 highest occupied level (ev): 6.8997 ! total energy = -62.17682683 Ry Harris-Foulkes estimate = -62.17682683 Ry estimated scf accuracy < 1.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01206833 0.01199059 0.01207962 atom 2 type 1 force = 0.01199437 0.01202581 0.01210327 atom 3 type 1 force = 0.01217182 0.01215918 0.01202362 atom 4 type 1 force = 0.01209217 0.01215017 0.01212116 atom 5 type 1 force = -0.01219059 -0.01211269 -0.01204541 atom 6 type 1 force = -0.01212294 -0.01215136 -0.01209627 atom 7 type 1 force = -0.01203847 -0.01204925 -0.01204968 atom 8 type 1 force = -0.01197468 -0.01201245 -0.01213632 Total force = 0.059189 Total SCF correction = 0.000049 Entering Dynamics: iteration = 96 time = 0.0929 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126611072 -0.126643913 -0.126617893 Si 0.373356048 0.373365643 -0.126604280 Si 0.373419382 -0.126579945 0.373361939 Si -0.126613674 0.373408947 0.373410914 Si 0.126569579 0.126604907 0.126623768 Si 0.626601200 0.626589568 0.126601842 Si 0.626623580 0.126617596 0.626634017 Si 0.126654956 0.626637197 0.626589692 kinetic energy (Ekin) = 0.00103656 Ry temperature = 15.58665634 K Ekin + Etot (const) = -62.17579027 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 43.2 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.07E-11, avg # of iterations = 7.0 total cpu time spent up to now is 43.3 secs total energy = -62.17717853 Ry Harris-Foulkes estimate = -62.17717860 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 6.0 total cpu time spent up to now is 43.3 secs total energy = -62.17717853 Ry Harris-Foulkes estimate = -62.17717864 Ry estimated scf accuracy < 0.00000030 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 43.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2225 -1.0755 -1.0754 -1.0754 -0.9733 -0.9733 -0.9733 3.5717 3.5717 3.5718 3.6337 3.6337 3.6337 6.6193 6.6193 6.8859 highest occupied level (ev): 6.8859 ! total energy = -62.17717858 Ry Harris-Foulkes estimate = -62.17717858 Ry estimated scf accuracy < 3.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01124096 0.01115265 0.01124753 atom 2 type 1 force = 0.01116095 0.01119703 0.01127268 atom 3 type 1 force = 0.01134894 0.01133158 0.01119545 atom 4 type 1 force = 0.01125981 0.01132875 0.01129396 atom 5 type 1 force = -0.01136329 -0.01129234 -0.01121141 atom 6 type 1 force = -0.01129574 -0.01131479 -0.01127084 atom 7 type 1 force = -0.01120855 -0.01123043 -0.01121389 atom 8 type 1 force = -0.01114309 -0.01117245 -0.01131348 Total force = 0.055127 Total SCF correction = 0.000060 Entering Dynamics: iteration = 97 time = 0.0939 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126470531 -0.126505405 -0.126477436 Si 0.373494463 0.373504781 -0.126462948 Si 0.373562210 -0.126437127 0.373500874 Si -0.126472821 0.373551123 0.373552837 Si 0.126426067 0.126463660 0.126484028 Si 0.626459602 0.626447235 0.126460682 Si 0.626483926 0.126477469 0.626494441 Si 0.126517084 0.626498263 0.626447522 kinetic energy (Ekin) = 0.00138740 Ry temperature = 20.86210413 K Ekin + Etot (const) = -62.17579118 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 43.9 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 7.0 total cpu time spent up to now is 44.0 secs total energy = -62.17754892 Ry Harris-Foulkes estimate = -62.17754902 Ry estimated scf accuracy < 0.00000013 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 6.0 total cpu time spent up to now is 44.0 secs total energy = -62.17754893 Ry Harris-Foulkes estimate = -62.17754906 Ry estimated scf accuracy < 0.00000035 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 6.0 total cpu time spent up to now is 44.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2223 -1.0709 -1.0709 -1.0709 -0.9774 -0.9774 -0.9774 3.5744 3.5744 3.5745 3.6308 3.6308 3.6308 6.6269 6.6269 6.8703 highest occupied level (ev): 6.8703 ! total energy = -62.17754899 Ry Harris-Foulkes estimate = -62.17754899 Ry estimated scf accuracy < 6.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.01028607 0.01020427 0.01029757 atom 2 type 1 force = 0.01020811 0.01023029 0.01032593 atom 3 type 1 force = 0.01039847 0.01039714 0.01023187 atom 4 type 1 force = 0.01031475 0.01037573 0.01035196 atom 5 type 1 force = -0.01042282 -0.01033029 -0.01026069 atom 6 type 1 force = -0.01034502 -0.01038272 -0.01032080 atom 7 type 1 force = -0.01025636 -0.01026853 -0.01026188 atom 8 type 1 force = -0.01018320 -0.01022588 -0.01036396 Total force = 0.050470 Total SCF correction = 0.000026 Entering Dynamics: iteration = 98 time = 0.0948 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126314202 -0.126351233 -0.126321174 Si 0.373648546 0.373659623 -0.126305766 Si 0.373720999 -0.126278349 0.373655513 Si -0.126316135 0.373709225 0.373710648 Si 0.126266558 0.126306557 0.126328539 Si 0.626302124 0.626288965 0.126303681 Si 0.626328529 0.126321580 0.626339113 Si 0.126363580 0.626343633 0.626289444 kinetic energy (Ekin) = 0.00175683 Ry temperature = 26.41724172 K Ekin + Etot (const) = -62.17579216 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 44.7 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 6.0 total cpu time spent up to now is 44.7 secs total energy = -62.17792248 Ry Harris-Foulkes estimate = -62.17792254 Ry estimated scf accuracy < 0.00000008 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 6.0 total cpu time spent up to now is 44.7 secs total energy = -62.17792249 Ry Harris-Foulkes estimate = -62.17792257 Ry estimated scf accuracy < 0.00000022 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 6.0 total cpu time spent up to now is 44.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2221 -1.0658 -1.0658 -1.0658 -0.9820 -0.9819 -0.9819 3.5774 3.5774 3.5775 3.6276 3.6276 3.6276 6.6354 6.6354 6.8529 highest occupied level (ev): 6.8529 ! total energy = -62.17792252 Ry Harris-Foulkes estimate = -62.17792252 Ry estimated scf accuracy < 3.7E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00922140 0.00913178 0.00922965 atom 2 type 1 force = 0.00913671 0.00916493 0.00926168 atom 3 type 1 force = 0.00934022 0.00933691 0.00916294 atom 4 type 1 force = 0.00925105 0.00931565 0.00929512 atom 5 type 1 force = -0.00936583 -0.00926796 -0.00919458 atom 6 type 1 force = -0.00928339 -0.00932283 -0.00925778 atom 7 type 1 force = -0.00918868 -0.00920135 -0.00919281 atom 8 type 1 force = -0.00911148 -0.00915712 -0.00930422 Total force = 0.045255 Total SCF correction = 0.000018 Entering Dynamics: iteration = 99 time = 0.0958 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126143718 -0.126183045 -0.126150744 Si 0.373816654 0.373828532 -0.126134368 Si 0.373894125 -0.126105241 0.373824218 Si -0.126145249 0.373881626 0.373882728 Si 0.126092672 0.126135228 0.126158936 Si 0.626130397 0.626116385 0.126132470 Si 0.626159028 0.126151568 0.626169675 Si 0.126196092 0.626174948 0.626117084 kinetic energy (Ekin) = 0.00212937 Ry temperature = 32.01907629 K Ekin + Etot (const) = -62.17579316 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 Writing output data file pwscf.save second order wave-functions extrapolation second order charge density extrapolation total cpu time spent up to now is 45.4 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.09E-12, avg # of iterations = 6.0 total cpu time spent up to now is 45.4 secs total energy = -62.17828334 Ry Harris-Foulkes estimate = -62.17828335 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 5.0 total cpu time spent up to now is 45.5 secs total energy = -62.17828335 Ry Harris-Foulkes estimate = -62.17828336 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-11, avg # of iterations = 5.0 total cpu time spent up to now is 45.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev): -5.2219 -1.0603 -1.0603 -1.0603 -0.9870 -0.9870 -0.9870 3.5807 3.5807 3.5807 3.6241 3.6241 3.6241 6.6447 6.6447 6.8340 highest occupied level (ev): 6.8340 ! total energy = -62.17828335 Ry Harris-Foulkes estimate = -62.17828335 Ry estimated scf accuracy < 2.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00805598 0.00795826 0.00805703 atom 2 type 1 force = 0.00796367 0.00799357 0.00809224 atom 3 type 1 force = 0.00817360 0.00817238 0.00799114 atom 4 type 1 force = 0.00807974 0.00814869 0.00813198 atom 5 type 1 force = -0.00820355 -0.00809858 -0.00802647 atom 6 type 1 force = -0.00811566 -0.00815728 -0.00809382 atom 7 type 1 force = -0.00801873 -0.00803069 -0.00801565 atom 8 type 1 force = -0.00793504 -0.00798635 -0.00813646 Total force = 0.039528 Total SCF correction = 0.000012 Entering Dynamics: iteration = 100 time = 0.0968 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125960869 -0.126002642 -0.125967947 Si 0.373996986 0.374009711 -0.125950549 Si 0.374079797 -0.125919587 0.374005188 Si -0.125961962 0.374066534 0.374067289 Si 0.125906194 0.125951468 0.125977014 Si 0.625946213 0.625931284 0.125948836 Si 0.625977219 0.125969229 0.625987934 Si 0.126016423 0.625994004 0.625932235 kinetic energy (Ekin) = 0.00248922 Ry temperature = 37.43007574 K Ekin + Etot (const) = -62.17579413 Ry Linear momentum : 0.0000000000 -0.0000000000 0.0000000000 The maximum number of steps has been reached. End of molecular dynamics calculation diffusion coefficients : atom 1 D = 0.00000013 cm^2/s atom 2 D = 0.00000013 cm^2/s atom 3 D = 0.00000013 cm^2/s atom 4 D = 0.00000013 cm^2/s atom 5 D = 0.00000013 cm^2/s atom 6 D = 0.00000013 cm^2/s atom 7 D = 0.00000013 cm^2/s atom 8 D = 0.00000013 cm^2/s < D > = 0.00000013 cm^2/s Writing output data file pwscf.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 5.56s CPU 7.73s WALL ( 100 calls) update_pot : 0.84s CPU 1.12s WALL ( 99 calls) forces : 0.46s CPU 0.65s WALL ( 100 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 4.94s CPU 6.82s WALL ( 378 calls) sum_band : 0.23s CPU 0.36s WALL ( 378 calls) v_of_rho : 0.14s CPU 0.19s WALL ( 379 calls) mix_rho : 0.06s CPU 0.05s WALL ( 378 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 757 calls) cegterg : 4.85s CPU 6.65s WALL ( 378 calls) Called by sum_band: Called by *egterg: h_psi : 1.53s CPU 2.03s WALL ( 2074 calls) g_psi : 0.00s CPU 0.01s WALL ( 1695 calls) cdiaghg : 2.14s CPU 2.99s WALL ( 1875 calls) Called by h_psi: h_psi:pot : 1.52s CPU 2.02s WALL ( 2074 calls) h_psi:calbec : 0.28s CPU 0.51s WALL ( 2074 calls) vloc_psi : 0.98s CPU 1.26s WALL ( 2074 calls) add_vuspsi : 0.25s CPU 0.24s WALL ( 2074 calls) General routines calbec : 0.36s CPU 0.67s WALL ( 2572 calls) fft : 0.16s CPU 0.25s WALL ( 1913 calls) fftw : 0.93s CPU 1.31s WALL ( 43970 calls) davcio : 0.03s CPU 0.02s WALL ( 1277 calls) Parallel routines fft_scatter : 0.52s CPU 0.93s WALL ( 45883 calls) PWSCF : 40.72s CPU 46.14s WALL This run was terminated on: 14:49: 5 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=