Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:24 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 Message from routine setup: Dynamics, you should have no symmetries Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 9 1670 1670 345 Max 28 28 10 1674 1674 368 Sum 109 109 37 6689 6689 1411 bravais-lattice index = 6 lattice parameter (alat) = 5.3033 a.u. unit-cell volume = 1193.2421 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 1 number of electrons = 21.00 number of Kohn-Sham states= 15 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000 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 8.000000 ) 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 0.125000 ) PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 1.00000 Al( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 ) 2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 ) 3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 ) 4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 ) 5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 ) 6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 ) 7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 ) number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000 k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000 Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96) Estimated max dynamical RAM per process > 1.49Mb Estimated total allocated dynamical RAM > 5.98Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.000275 starting charge 20.98560, renormalised to 21.00000 negative rho (up, down): 2.756E-04 0.000E+00 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.866E-04 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -28.84512730 Ry Harris-Foulkes estimate = -29.29323254 Ry estimated scf accuracy < 0.94247118 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 4.0 total cpu time spent up to now is 0.1 secs total energy = -27.65460988 Ry Harris-Foulkes estimate = -30.56928159 Ry estimated scf accuracy < 40.09070778 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 4.7 total cpu time spent up to now is 0.2 secs total energy = -29.21377313 Ry Harris-Foulkes estimate = -29.23682916 Ry estimated scf accuracy < 0.23043789 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 1.3 total cpu time spent up to now is 0.2 secs total energy = -29.21650979 Ry Harris-Foulkes estimate = -29.22422492 Ry estimated scf accuracy < 0.04247153 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 0.3 secs total energy = -29.21992992 Ry Harris-Foulkes estimate = -29.22073559 Ry estimated scf accuracy < 0.00581760 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 2.7 total cpu time spent up to now is 0.3 secs total energy = -29.22035312 Ry Harris-Foulkes estimate = -29.22039587 Ry estimated scf accuracy < 0.00087398 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 2.3 total cpu time spent up to now is 0.3 secs total energy = -29.22038683 Ry Harris-Foulkes estimate = -29.22040227 Ry estimated scf accuracy < 0.00010693 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 3.3 total cpu time spent up to now is 0.4 secs total energy = -29.22039024 Ry Harris-Foulkes estimate = -29.22039673 Ry estimated scf accuracy < 0.00003435 Ry iteration # 9 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 0.4 secs total energy = -29.22039416 Ry Harris-Foulkes estimate = -29.22039720 Ry estimated scf accuracy < 0.00002466 Ry iteration # 10 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -29.22039537 Ry Harris-Foulkes estimate = -29.22039546 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 0.5 secs total energy = -29.22039548 Ry Harris-Foulkes estimate = -29.22039554 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 1.7 total cpu time spent up to now is 0.5 secs total energy = -29.22039551 Ry Harris-Foulkes estimate = -29.22039552 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1038 -6.5852 -5.7336 -4.5885 -3.1750 -1.4735 0.4984 1.7741 4.3555 5.4997 5.9654 6.2094 6.7378 7.2078 7.4990 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7803 -4.2692 -3.4323 -2.3078 -0.9226 -0.2799 0.1940 0.7804 1.0260 2.1129 2.7059 3.4972 3.8790 5.1468 6.5022 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5127 -2.0133 -1.1914 -0.0879 1.2682 1.3069 1.7692 2.5337 2.6953 2.7858 3.4208 3.5757 4.1104 4.8843 4.9218 the Fermi energy is 3.4453 ev ! total energy = -29.22039551 Ry Harris-Foulkes estimate = -29.22039551 Ry estimated scf accuracy < 7.6E-10 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.01016600 atom 2 type 1 force = 0.00000000 0.00000000 -0.00365279 atom 3 type 1 force = 0.00000000 0.00000000 0.00508557 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00508557 atom 6 type 1 force = 0.00000000 0.00000000 0.00365279 atom 7 type 1 force = 0.00000000 0.00000000 -0.01016600 Total force = 0.016885 Total SCF correction = 0.000045 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.119427149 Al 0.000000000 0.000000000 -1.414893129 Al 0.500000000 0.500000000 -0.706160096 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.706160096 Al 0.000000000 0.000000000 1.414893129 Al 0.500000000 0.500000000 2.119427149 Writing output data file Al.save Check: negative starting charge= -0.000275 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000279 negative rho (up, down): 6.582E-07 0.000E+00 total cpu time spent up to now is 0.6 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 7.839E-08 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -29.22065610 Ry Harris-Foulkes estimate = -29.22066759 Ry estimated scf accuracy < 0.00002760 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 negative rho (up, down): 4.933E-08 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -29.22064768 Ry Harris-Foulkes estimate = -29.22066956 Ry estimated scf accuracy < 0.00019692 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.3 negative rho (up, down): 1.260E-08 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -29.22065968 Ry Harris-Foulkes estimate = -29.22066406 Ry estimated scf accuracy < 0.00005400 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -29.22066176 Ry Harris-Foulkes estimate = -29.22066204 Ry estimated scf accuracy < 0.00000131 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -29.22066194 Ry Harris-Foulkes estimate = -29.22066192 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1085 -6.5895 -5.7478 -4.5955 -3.1719 -1.4716 0.5023 1.7780 4.3607 5.4948 5.9609 6.2151 6.7212 7.2055 7.5018 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.7850 -4.2735 -3.4465 -2.3150 -0.9198 -0.2846 0.1896 0.7822 1.0115 2.1053 2.7097 3.4998 3.8819 5.1491 6.5073 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5174 -2.0176 -1.2059 -0.0953 1.2706 1.3021 1.7648 2.5178 2.6906 2.7853 3.4186 3.5671 4.0977 4.8886 4.9252 the Fermi energy is 3.4449 ev ! total energy = -29.22066196 Ry Harris-Foulkes estimate = -29.22066195 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00939800 atom 2 type 1 force = 0.00000000 0.00000000 -0.00254965 atom 3 type 1 force = 0.00000000 0.00000000 0.00438781 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00438781 atom 6 type 1 force = 0.00000000 0.00000000 0.00254965 atom 7 type 1 force = 0.00000000 0.00000000 -0.00939800 Total force = 0.015105 Total SCF correction = 0.000133 Entering Dynamics: iteration = 2 = 0.99739821 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.100739764 Al 0.000000000 0.000000000 -1.420014575 Al 0.500000000 0.500000000 -0.697415620 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.697415620 Al 0.000000000 0.000000000 1.420014575 Al 0.500000000 0.500000000 2.100739764 Writing output data file Al.save first order wave-functions extrapolation Check: negative starting charge= -0.000279 first order charge density extrapolation Check: negative starting charge= -0.000286 negative rho (up, down): 1.584E-04 0.000E+00 total cpu time spent up to now is 1.0 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.3 negative rho (up, down): 8.817E-05 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -29.22150409 Ry Harris-Foulkes estimate = -29.22212906 Ry estimated scf accuracy < 0.00155724 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 2.3 negative rho (up, down): 6.464E-05 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22145075 Ry Harris-Foulkes estimate = -29.22179382 Ry estimated scf accuracy < 0.00117169 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 3.0 negative rho (up, down): 4.275E-05 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22127608 Ry Harris-Foulkes estimate = -29.22220940 Ry estimated scf accuracy < 0.01218157 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 2.7 negative rho (up, down): 2.303E-05 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -29.22173483 Ry Harris-Foulkes estimate = -29.22174240 Ry estimated scf accuracy < 0.00004064 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.0 negative rho (up, down): 1.204E-06 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -29.22173994 Ry Harris-Foulkes estimate = -29.22174111 Ry estimated scf accuracy < 0.00001552 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 1.3 negative rho (up, down): 1.325E-08 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -29.22174207 Ry Harris-Foulkes estimate = -29.22174144 Ry estimated scf accuracy < 0.00000080 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 2.7 total cpu time spent up to now is 1.3 secs total energy = -29.22174224 Ry Harris-Foulkes estimate = -29.22174225 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1611 -6.6426 -5.8834 -4.6585 -3.1439 -1.4537 0.5398 1.8188 4.4119 5.4383 5.8995 6.2639 6.5621 7.1730 7.5210 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8376 -4.3268 -3.5827 -2.3797 -0.8953 -0.3375 0.1347 0.7981 0.8725 2.0366 2.7464 3.5232 3.9117 5.1713 6.5566 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5704 -2.0716 -1.3444 -0.1625 1.2469 1.2919 1.7061 2.3652 2.6379 2.7728 3.3932 3.4896 3.9762 4.9274 4.9591 the Fermi energy is 3.4407 ev ! total energy = -29.22174226 Ry Harris-Foulkes estimate = -29.22174230 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00138168 atom 2 type 1 force = 0.00000000 0.00000000 0.00796313 atom 3 type 1 force = 0.00000000 0.00000000 -0.00167337 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00167337 atom 6 type 1 force = 0.00000000 0.00000000 -0.00796313 atom 7 type 1 force = 0.00000000 0.00000000 -0.00138168 Total force = 0.011672 Total SCF correction = 0.000314 Entering Dynamics: iteration = 3 = -0.77266824 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.101702419 Al 0.000000000 0.000000000 -1.418435876 Al 0.500000000 0.500000000 -0.698225777 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.698225777 Al 0.000000000 0.000000000 1.418435876 Al 0.500000000 0.500000000 2.101702419 Writing output data file Al.save second order wave-functions extrapolation Check: negative starting charge= -0.000286 second order charge density extrapolation Check: negative starting charge= -0.000288 negative rho (up, down): 1.309E-07 0.000E+00 total cpu time spent up to now is 1.5 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 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 = 3.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.5 secs total energy = -29.22185123 Ry Harris-Foulkes estimate = -29.22185664 Ry estimated scf accuracy < 0.00001161 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -29.22183915 Ry Harris-Foulkes estimate = -29.22187307 Ry estimated scf accuracy < 0.00043974 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1.6 secs total energy = -29.22185604 Ry Harris-Foulkes estimate = -29.22185618 Ry estimated scf accuracy < 0.00000093 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 1.7 total cpu time spent up to now is 1.6 secs total energy = -29.22185618 Ry Harris-Foulkes estimate = -29.22185615 Ry estimated scf accuracy < 0.00000019 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.20E-10, avg # of iterations = 1.3 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1595 -6.6403 -5.8695 -4.6529 -3.1485 -1.4545 0.5379 1.8164 4.4110 5.4403 5.9028 6.2625 6.5788 7.1740 7.5217 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8360 -4.3245 -3.5687 -2.3741 -0.8996 -0.3358 0.1372 0.7975 0.8869 2.0425 2.7443 3.5192 3.9103 5.1698 6.5557 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5687 -2.0692 -1.3302 -0.1567 1.2488 1.2877 1.7091 2.3810 2.6394 2.7731 3.3943 3.4963 3.9885 4.9205 4.9574 the Fermi energy is 3.4405 ev ! total energy = -29.22185621 Ry Harris-Foulkes estimate = -29.22185619 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00227666 atom 2 type 1 force = 0.00000000 0.00000000 0.00656760 atom 3 type 1 force = 0.00000000 0.00000000 -0.00088684 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00088684 atom 6 type 1 force = 0.00000000 0.00000000 -0.00656760 atom 7 type 1 force = 0.00000000 0.00000000 -0.00227666 Total force = 0.009910 Total SCF correction = 0.000069 Entering Dynamics: iteration = 4 = 0.67943588 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.099419131 Al 0.000000000 0.000000000 -1.410226469 Al 0.500000000 0.500000000 -0.699538048 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.699538048 Al 0.000000000 0.000000000 1.410226469 Al 0.500000000 0.500000000 2.099419131 Writing output data file Al.save second order wave-functions extrapolation Check: negative starting charge= -0.000288 second order charge density extrapolation Check: negative starting charge= -0.000291 negative rho (up, down): 3.852E-06 0.000E+00 total cpu time spent up to now is 1.8 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 negative rho (up, down): 7.680E-07 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -29.22225547 Ry Harris-Foulkes estimate = -29.22233273 Ry estimated scf accuracy < 0.00015848 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 3.3 negative rho (up, down): 5.784E-07 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -29.22213595 Ry Harris-Foulkes estimate = -29.22247829 Ry estimated scf accuracy < 0.00392178 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 3.0 negative rho (up, down): 1.622E-07 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -29.22231163 Ry Harris-Foulkes estimate = -29.22232838 Ry estimated scf accuracy < 0.00013647 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 1.0 negative rho (up, down): 1.711E-08 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -29.22231935 Ry Harris-Foulkes estimate = -29.22231932 Ry estimated scf accuracy < 0.00000074 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 3.3 total cpu time spent up to now is 2.0 secs total energy = -29.22231981 Ry Harris-Foulkes estimate = -29.22231971 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-10, avg # of iterations = 1.7 total cpu time spent up to now is 2.0 secs total energy = -29.22231982 Ry Harris-Foulkes estimate = -29.22231982 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.74E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.1774 -6.6573 -5.8426 -4.6454 -3.1667 -1.4536 0.5415 1.8191 4.4268 5.4220 5.8861 6.2711 6.6115 7.1604 7.5316 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.8539 -4.3415 -3.5421 -2.3667 -0.9181 -0.3537 0.1200 0.7984 0.9145 2.0504 2.7456 3.5025 3.9151 5.1682 6.5704 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.5867 -2.0865 -1.3032 -0.1493 1.2309 1.2687 1.6924 2.4118 2.6209 2.7644 3.3862 3.5053 4.0114 4.8924 4.9605 the Fermi energy is 3.4351 ev ! total energy = -29.22231973 Ry Harris-Foulkes estimate = -29.22231982 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00418208 atom 2 type 1 force = 0.00000000 0.00000000 0.00234567 atom 3 type 1 force = 0.00000000 0.00000000 0.00159073 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00159073 atom 6 type 1 force = 0.00000000 0.00000000 -0.00234567 atom 7 type 1 force = 0.00000000 0.00000000 -0.00418208 Total force = 0.007145 Total SCF correction = 0.000562 Entering Dynamics: iteration = 5 = 0.88518425 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.085081478 Al 0.000000000 0.000000000 -1.393410080 Al 0.500000000 0.500000000 -0.698157673 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.698157673 Al 0.000000000 0.000000000 1.393410080 Al 0.500000000 0.500000000 2.085081478 Writing output data file Al.save second order wave-functions extrapolation Check: negative starting charge= -0.000291 second order charge density extrapolation Check: negative starting charge= -0.000294 negative rho (up, down): 1.268E-05 0.000E+00 total cpu time spent up to now is 2.1 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.7 negative rho (up, down): 6.134E-06 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -29.22276763 Ry Harris-Foulkes estimate = -29.22303613 Ry estimated scf accuracy < 0.00054409 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 3.7 negative rho (up, down): 5.495E-06 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -29.22229329 Ry Harris-Foulkes estimate = -29.22366163 Ry estimated scf accuracy < 0.01651266 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 3.0 negative rho (up, down): 3.627E-06 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -29.22298404 Ry Harris-Foulkes estimate = -29.22301655 Ry estimated scf accuracy < 0.00021308 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.3 negative rho (up, down): 6.140E-07 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -29.22299945 Ry Harris-Foulkes estimate = -29.22299920 Ry estimated scf accuracy < 0.00000064 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.7 negative rho (up, down): 2.539E-07 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -29.22299999 Ry Harris-Foulkes estimate = -29.22300007 Ry estimated scf accuracy < 0.00000067 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2.3 secs total energy = -29.22300020 Ry Harris-Foulkes estimate = -29.22300012 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 1.3 total cpu time spent up to now is 2.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.2482 -6.7259 -5.8458 -4.6561 -3.1933 -1.4419 0.5680 1.8476 4.4875 5.3472 5.8118 6.3094 6.6098 7.1090 7.5653 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -4.9244 -4.4102 -3.5460 -2.3785 -0.9473 -0.4248 0.0497 0.8090 0.9112 2.0378 2.7662 3.4777 3.9429 5.1759 6.6269 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.6579 -2.1563 -1.3077 -0.1624 1.1579 1.2368 1.6199 2.4087 2.5487 2.7323 3.3590 3.4915 4.0056 4.8483 4.9846 the Fermi energy is 3.4227 ev ! total energy = -29.22300021 Ry Harris-Foulkes estimate = -29.22300022 Ry estimated scf accuracy < 6.3E-09 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00447458 atom 2 type 1 force = 0.00000000 0.00000000 -0.00274707 atom 3 type 1 force = 0.00000000 0.00000000 0.00478395 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00478395 atom 6 type 1 force = 0.00000000 0.00000000 0.00274707 atom 7 type 1 force = 0.00000000 0.00000000 -0.00447458 Total force = 0.010045 Total SCF correction = 0.000108 Entering Dynamics: iteration = 6 = 0.93300112 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.054631279 Al 0.000000000 0.000000000 -1.375313700 Al 0.500000000 0.500000000 -0.689627639 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.689627639 Al 0.000000000 0.000000000 1.375313700 Al 0.500000000 0.500000000 2.054631279 Writing output data file Al.save second order wave-functions extrapolation Check: negative starting charge= -0.000294 second order charge density extrapolation Check: negative starting charge= -0.000289 negative rho (up, down): 1.618E-04 0.000E+00 total cpu time spent up to now is 2.5 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 9.207E-05 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -29.22294331 Ry Harris-Foulkes estimate = -29.22357848 Ry estimated scf accuracy < 0.00128661 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 6.3 negative rho (up, down): 8.585E-05 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -29.22163042 Ry Harris-Foulkes estimate = -29.22551775 Ry estimated scf accuracy < 0.04811637 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 3.3 negative rho (up, down): 1.729E-05 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -29.22353200 Ry Harris-Foulkes estimate = -29.22352855 Ry estimated scf accuracy < 0.00000334 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.3 negative rho (up, down): 3.597E-06 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.22353362 Ry Harris-Foulkes estimate = -29.22353278 Ry estimated scf accuracy < 0.00000040 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 negative rho (up, down): 6.090E-08 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -29.22353414 Ry Harris-Foulkes estimate = -29.22353369 Ry estimated scf accuracy < 0.00000027 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.8 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3784 -6.8458 -5.9431 -4.7137 -3.2074 -1.4162 0.6261 1.9126 4.5952 5.2094 5.6808 6.3751 6.4982 7.0170 7.6278 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0543 -4.5306 -3.6446 -2.4389 -0.9687 -0.5548 -0.0732 0.8119 0.8324 1.9739 2.8156 3.4635 3.9990 5.1989 6.7266 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7889 -2.2781 -1.4089 -0.2262 1.0233 1.2093 1.4926 2.2997 2.4162 2.6665 3.3261 3.4191 3.9146 4.8183 5.0402 the Fermi energy is 3.4092 ev ! total energy = -29.22353424 Ry Harris-Foulkes estimate = -29.22353415 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00084570 atom 2 type 1 force = 0.00000000 0.00000000 -0.00214126 atom 3 type 1 force = 0.00000000 0.00000000 0.00402291 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00402291 atom 6 type 1 force = 0.00000000 0.00000000 0.00214126 atom 7 type 1 force = 0.00000000 0.00000000 0.00084570 Total force = 0.006555 Total SCF correction = 0.000181 Entering Dynamics: iteration = 7 = -0.93277990 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.061012027 Al 0.000000000 0.000000000 -1.382482414 Al 0.500000000 0.500000000 -0.689892637 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.689892637 Al 0.000000000 0.000000000 1.382482414 Al 0.500000000 0.500000000 2.061012027 Writing output data file Al.save second order wave-functions extrapolation Message from extrapolate_wfcs: the matrix has 1 small (< 0.1) eigenvalues Check: negative starting charge= -0.000289 second order charge density extrapolation Check: negative starting charge= -0.000296 negative rho (up, down): 2.629E-05 0.000E+00 total cpu time spent up to now is 2.9 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 1.3 negative rho (up, down): 1.228E-05 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -29.22363863 Ry Harris-Foulkes estimate = -29.22364555 Ry estimated scf accuracy < 0.00001668 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 3.0 negative rho (up, down): 1.124E-05 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -29.22362248 Ry Harris-Foulkes estimate = -29.22366955 Ry estimated scf accuracy < 0.00058606 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 4.0 negative rho (up, down): 6.624E-06 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -29.22364633 Ry Harris-Foulkes estimate = -29.22364598 Ry estimated scf accuracy < 0.00000070 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.3 negative rho (up, down): 8.605E-07 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -29.22364693 Ry Harris-Foulkes estimate = -29.22364642 Ry estimated scf accuracy < 0.00000023 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 1.3 total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3462 -6.8122 -5.9405 -4.7083 -3.1959 -1.4218 0.6146 1.8992 4.5707 5.2436 5.7174 6.3637 6.5003 7.0395 7.6346 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0223 -4.4969 -3.6416 -2.4330 -0.9557 -0.5225 -0.0390 0.8146 0.8272 1.9802 2.8073 3.4739 3.9860 5.1951 6.7045 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7566 -2.2440 -1.4055 -0.2196 1.0566 1.2236 1.5282 2.3025 2.4493 2.6869 3.3342 3.4259 3.9186 4.8383 5.0275 the Fermi energy is 3.4136 ev ! total energy = -29.22364719 Ry Harris-Foulkes estimate = -29.22364695 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00082738 atom 2 type 1 force = 0.00000000 0.00000000 0.00041022 atom 3 type 1 force = 0.00000000 0.00000000 0.00220658 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00220658 atom 6 type 1 force = 0.00000000 0.00000000 -0.00041022 atom 7 type 1 force = 0.00000000 0.00000000 0.00082738 Total force = 0.003383 Total SCF correction = 0.000066 Entering Dynamics: iteration = 8 = 0.50182525 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.062799587 Al 0.000000000 0.000000000 -1.384748472 Al 0.500000000 0.500000000 -0.685231070 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.685231070 Al 0.000000000 0.000000000 1.384748472 Al 0.500000000 0.500000000 2.062799587 Writing output data file Al.save second order wave-functions extrapolation Message from extrapolate_wfcs: the matrix has 1 small (< 0.1) eigenvalues Check: negative starting charge= -0.000296 second order charge density extrapolation Check: negative starting charge= -0.000294 negative rho (up, down): 5.227E-06 0.000E+00 total cpu time spent up to now is 3.3 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.7 negative rho (up, down): 2.053E-06 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -29.22351475 Ry Harris-Foulkes estimate = -29.22367163 Ry estimated scf accuracy < 0.00032388 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 6.0 negative rho (up, down): 1.780E-06 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -29.22328818 Ry Harris-Foulkes estimate = -29.22396323 Ry estimated scf accuracy < 0.00749829 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 5.0 negative rho (up, down): 1.125E-06 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -29.22363215 Ry Harris-Foulkes estimate = -29.22366141 Ry estimated scf accuracy < 0.00021833 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.3 total cpu time spent up to now is 3.4 secs total energy = -29.22364601 Ry Harris-Foulkes estimate = -29.22364582 Ry estimated scf accuracy < 0.00000149 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 3.3 total cpu time spent up to now is 3.5 secs total energy = -29.22364658 Ry Harris-Foulkes estimate = -29.22364673 Ry estimated scf accuracy < 0.00000234 Ry iteration # 6 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.5 secs total energy = -29.22364651 Ry Harris-Foulkes estimate = -29.22364661 Ry estimated scf accuracy < 0.00000072 Ry iteration # 7 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3478 -6.7866 -5.9533 -4.7120 -3.1839 -1.4275 0.6099 1.8945 4.5651 5.2415 5.7456 6.3630 6.4847 7.0333 7.5881 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0239 -4.4713 -3.6543 -2.4366 -0.9448 -0.5229 -0.0131 0.8016 0.8217 1.9768 2.8053 3.4842 3.9798 5.1896 6.7002 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7583 -2.2180 -1.4182 -0.2233 1.0546 1.2352 1.5554 2.2880 2.4492 2.6991 3.3414 3.4215 3.9079 4.8581 5.0244 the Fermi energy is 3.4170 ev ! total energy = -29.22364653 Ry Harris-Foulkes estimate = -29.22364659 Ry estimated scf accuracy < 0.00000007 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00095710 atom 2 type 1 force = 0.00000000 0.00000000 0.00251479 atom 3 type 1 force = 0.00000000 0.00000000 -0.00150348 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00150348 atom 6 type 1 force = 0.00000000 0.00000000 -0.00251479 atom 7 type 1 force = 0.00000000 0.00000000 0.00095710 Total force = 0.004359 Total SCF correction = 0.000447 SCF correction compared to forces is large: reduce conv_thr to get better values Entering Dynamics: iteration = 9 = -0.66324010 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.061688086 Al 0.000000000 0.000000000 -1.380935320 Al 0.500000000 0.500000000 -0.686127493 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.686127493 Al 0.000000000 0.000000000 1.380935320 Al 0.500000000 0.500000000 2.061688086 Writing output data file Al.save second order wave-functions extrapolation Check: negative starting charge= -0.000294 second order charge density extrapolation Check: negative starting charge= -0.000292 negative rho (up, down): 3.805E-07 0.000E+00 total cpu time spent up to now is 3.7 secs per-process dynamical memory: 5.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 1.7 negative rho (up, down): 1.209E-07 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -29.22369856 Ry Harris-Foulkes estimate = -29.22370496 Ry estimated scf accuracy < 0.00001549 Ry iteration # 2 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.7 negative rho (up, down): 7.367E-08 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -29.22369757 Ry Harris-Foulkes estimate = -29.22370278 Ry estimated scf accuracy < 0.00002290 Ry iteration # 3 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.3 negative rho (up, down): 3.376E-08 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -29.22369785 Ry Harris-Foulkes estimate = -29.22370470 Ry estimated scf accuracy < 0.00007904 Ry iteration # 4 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.9 secs total energy = -29.22370132 Ry Harris-Foulkes estimate = -29.22370157 Ry estimated scf accuracy < 0.00000148 Ry iteration # 5 ecut= 12.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-09, avg # of iterations = 1.7 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev): -7.3571 -6.7977 -5.9413 -4.7087 -3.1931 -1.4273 0.6109 1.8958 4.5712 5.2319 5.7339 6.3649 6.4995 7.0269 7.5785 k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev): -5.0331 -4.4824 -3.6424 -2.4333 -0.9541 -0.5323 -0.0243 0.8139 0.8219 1.9804 2.8049 3.4760 3.9820 5.1885 6.7054 k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev): -2.7676 -2.2293 -1.4062 -0.2200 1.0453 1.2257 1.5440 2.3018 2.4395 2.6920 3.3376 3.4258 3.9178 4.8438 5.0250 the Fermi energy is 3.4143 ev ! total energy = -29.22370146 Ry Harris-Foulkes estimate = -29.22370145 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00006159 atom 2 type 1 force = 0.00000000 0.00000000 0.00017660 atom 3 type 1 force = 0.00000000 0.00000000 0.00009347 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 -0.00009347 atom 6 type 1 force = 0.00000000 0.00000000 -0.00017660 atom 7 type 1 force = 0.00000000 0.00000000 0.00006159 Total force = 0.000296 Total SCF correction = 0.000052 SCF correction compared to forces is large: reduce conv_thr to get better values Damped Dynamics: convergence achieved in 9 steps End of damped dynamics calculation Final energy = -29.2237014600 Ry Begin final coordinates new unit-cell volume = 1193.24211 a.u.^3 ( 176.82024 Ang^3 ) CELL_PARAMETERS (alat= 5.30330000) 1.000000000 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 8.000000000 ATOMIC_POSITIONS (alat) Al 0.500000000 0.500000000 -2.061688086 Al 0.000000000 0.000000000 -1.380935320 Al 0.500000000 0.500000000 -0.686127493 Al 0.000000000 0.000000000 0.000000000 Al 0.500000000 0.500000000 0.686127493 Al 0.000000000 0.000000000 1.380935320 Al 0.500000000 0.500000000 2.061688086 End final coordinates Writing output data file Al.save init_run : 0.03s CPU 0.04s WALL ( 1 calls) electrons : 2.44s CPU 2.81s WALL ( 10 calls) update_pot : 0.18s CPU 0.21s WALL ( 9 calls) forces : 0.10s CPU 0.10s WALL ( 10 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.16s CPU 2.48s WALL ( 72 calls) sum_band : 0.17s CPU 0.20s WALL ( 72 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 79 calls) mix_rho : 0.03s CPU 0.03s WALL ( 72 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 465 calls) cegterg : 2.08s CPU 2.40s WALL ( 216 calls) Called by sum_band: Called by *egterg: h_psi : 0.96s CPU 1.11s WALL ( 809 calls) g_psi : 0.00s CPU 0.01s WALL ( 590 calls) cdiaghg : 0.55s CPU 0.58s WALL ( 770 calls) Called by h_psi: h_psi:pot : 0.96s CPU 1.10s WALL ( 809 calls) h_psi:calbec : 0.18s CPU 0.22s WALL ( 809 calls) vloc_psi : 0.62s CPU 0.72s WALL ( 809 calls) add_vuspsi : 0.16s CPU 0.16s WALL ( 809 calls) General routines calbec : 0.23s CPU 0.27s WALL ( 953 calls) fft : 0.00s CPU 0.02s WALL ( 341 calls) fftw : 0.64s CPU 0.73s WALL ( 19706 calls) davcio : 0.00s CPU 0.00s WALL ( 99 calls) Parallel routines fft_scatter : 0.29s CPU 0.34s WALL ( 20047 calls) PWSCF : 3.58s CPU 4.02s WALL This run was terminated on: 13:37:28 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=