Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4:37 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 174 60 2079 2079 416 Max 175 175 61 2080 2080 417 Sum 349 349 121 4159 4159 833 bravais-lattice index = 0 lattice parameter (alat) = 7.0103 a.u. unit-cell volume = 245.3705 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 50 celldm(1)= 7.010336 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) = ( 0.580130 0.000000 0.814524 ) a(2) = ( -0.290065 0.502407 0.814524 ) a(3) = ( -0.290065 -0.502407 0.814524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.149169 0.000000 0.409237 ) b(2) = ( -0.574584 0.995209 0.409237 ) b(3) = ( -0.574584 -0.995209 0.409237 ) PseudoPot. # 1 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential As 5.00 74.90000 As( 1.00) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 ) 2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000 k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000 k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000 k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000 k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000 k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000 k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000 k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000 k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000 k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.91Mb Estimated total allocated dynamical RAM > 3.83Mb Initial potential from superposition of free atoms starting charge 9.99960, renormalised to 10.00000 Starting wfc are 8 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.2 secs total energy = -25.43995582 Ry Harris-Foulkes estimate = -25.44371120 Ry estimated scf accuracy < 0.01555792 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -25.44012469 Ry Harris-Foulkes estimate = -25.44030751 Ry estimated scf accuracy < 0.00088879 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.6 total cpu time spent up to now is 0.3 secs total energy = -25.44015903 Ry Harris-Foulkes estimate = -25.44016035 Ry estimated scf accuracy < 0.00000501 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.4 secs total energy = -25.44016731 Ry Harris-Foulkes estimate = -25.44016767 Ry estimated scf accuracy < 0.00000077 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 1.4 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev): -6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603 16.5646 k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev): -5.9250 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632 15.7167 k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev): -4.3490 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5850 13.8262 17.7262 k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev): -6.3695 1.3043 4.9860 7.1721 8.5435 10.8048 12.4703 13.9613 15.3510 k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev): -5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747 16.9047 k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203 17.3490 k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7778 12.3034 13.0675 13.4305 16.0962 k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7085 3.7297 6.0243 10.0592 15.9113 17.7151 18.4776 k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev): -5.8586 0.8362 5.8840 5.8840 7.4111 10.0628 10.0628 12.1193 17.3945 k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev): -4.8493 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760 17.7702 the Fermi energy is 9.7636 ev ! total energy = -25.44016740 Ry Harris-Foulkes estimate = -25.44016741 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = 7.72807894 Ry hartree contribution = 1.22170646 Ry xc contribution = -6.50442316 Ry ewald contribution = -27.88552965 Ry smearing contrib. (-TS) = -0.00000000 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 -0.12672086 atom 2 type 1 force = -0.00000000 0.00000000 0.12672086 Total force = 0.179210 Total SCF correction = 0.000017 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 217.55 0.00172500 -0.00000000 -0.00000000 253.76 -0.00 -0.00 -0.00000000 0.00172500 -0.00000000 -0.00 253.76 -0.00 -0.00000000 0.00000000 0.00098671 -0.00 0.00 145.15 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -24.6061699935 Ry new trust radius = 0.1889290440 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 211.67883 a.u.^3 ( 31.36757 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.555852086 -0.000000000 0.765403850 -0.277925869 0.481381982 0.765403856 -0.277925869 -0.481381982 0.765403856 ATOMIC_POSITIONS (crystal) As 0.282612520 0.282612515 0.282612515 As -0.282612520 -0.282612515 -0.282612515 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 8.40842, renormalised to 10.00000 total cpu time spent up to now is 0.6 secs per-process dynamical memory: 5.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 0.8 secs total energy = -25.38377158 Ry Harris-Foulkes estimate = -24.32088386 Ry estimated scf accuracy < 0.02058572 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 0.8 secs total energy = -25.40145021 Ry Harris-Foulkes estimate = -25.40446097 Ry estimated scf accuracy < 0.00625419 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-05, avg # of iterations = 1.1 total cpu time spent up to now is 0.9 secs total energy = -25.40164681 Ry Harris-Foulkes estimate = -25.40195597 Ry estimated scf accuracy < 0.00065534 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -25.40169514 Ry Harris-Foulkes estimate = -25.40172038 Ry estimated scf accuracy < 0.00004511 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 1.0 secs total energy = -25.40171897 Ry Harris-Foulkes estimate = -25.40171967 Ry estimated scf accuracy < 0.00000323 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 1.2 total cpu time spent up to now is 1.0 secs total energy = -25.40171811 Ry Harris-Foulkes estimate = -25.40171902 Ry estimated scf accuracy < 0.00000164 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev): -5.9366 7.0819 8.2030 8.2030 11.2569 13.8347 14.3551 14.3551 18.4330 k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev): -4.6713 2.2292 7.2114 8.1031 11.9020 13.1326 13.4302 16.5283 18.1831 k = 0.2998 0.5193-0.0544 ( 520 PWs) bands (ev): -2.8548 -0.9761 6.9925 7.9651 10.0192 13.7450 14.3124 16.3164 20.8096 k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev): -5.2654 3.5946 7.0488 9.3437 10.6445 13.7215 15.1485 16.5919 18.0158 k =-0.2998 0.0000 0.3811 ( 519 PWs) bands (ev): -4.1320 3.3397 5.1343 6.0872 9.0183 12.9440 16.5254 17.0152 19.1499 k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev): -2.0534 -0.0684 3.6591 5.6373 10.0895 14.2391 15.7478 18.9065 20.2712 k = 0.0000 0.5193 0.1633 ( 521 PWs) bands (ev): -3.3505 0.4107 4.7589 8.2221 10.1017 14.6102 15.9236 16.2636 18.6225 k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev): -2.4288 0.5230 4.8729 5.4347 7.5392 12.5228 18.7267 20.6432 21.7468 k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev): -4.3327 1.9784 8.1312 8.1312 10.5502 11.9547 11.9547 14.3769 20.4089 k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev): -3.0362 1.3416 3.7836 6.7672 9.3536 14.2218 14.7912 17.7403 20.1083 the Fermi energy is 11.9410 ev ! total energy = -25.40171834 Ry Harris-Foulkes estimate = -25.40171834 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.92289402 Ry hartree contribution = 0.89892108 Ry xc contribution = -6.68605124 Ry ewald contribution = -29.53733394 Ry smearing contrib. (-TS) = -0.00014825 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 -0.13959120 atom 2 type 1 force = 0.00000000 -0.00000000 0.13959120 Total force = 0.197412 Total SCF correction = 0.000038 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 444.16 0.00332822 -0.00000000 -0.00000000 489.60 -0.00 -0.00 -0.00000000 0.00332822 0.00000000 -0.00 489.60 0.00 -0.00000000 0.00000000 0.00240156 -0.00 0.00 353.28 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -24.6061699935 Ry enthalpy new = -24.6822365028 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3034471191 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 182.79685 a.u.^3 ( 27.08770 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.539721503 -0.000000000 0.701069301 -0.269860614 0.467412487 0.701069329 -0.269860614 -0.467412487 0.701069329 ATOMIC_POSITIONS (crystal) As 0.263761620 0.263761603 0.263761603 As -0.263761620 -0.263761603 -0.263761603 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 8.42006, renormalised to 10.00000 total cpu time spent up to now is 1.2 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.1 total cpu time spent up to now is 1.4 secs total energy = -25.34328291 Ry Harris-Foulkes estimate = -24.14203724 Ry estimated scf accuracy < 0.01846682 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 1.4 secs total energy = -25.35299101 Ry Harris-Foulkes estimate = -25.35435879 Ry estimated scf accuracy < 0.00306895 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1.5 secs total energy = -25.35308760 Ry Harris-Foulkes estimate = -25.35321407 Ry estimated scf accuracy < 0.00028762 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 2.1 total cpu time spent up to now is 1.5 secs total energy = -25.35312982 Ry Harris-Foulkes estimate = -25.35313772 Ry estimated scf accuracy < 0.00001545 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.9 total cpu time spent up to now is 1.6 secs total energy = -25.35313121 Ry Harris-Foulkes estimate = -25.35313157 Ry estimated scf accuracy < 0.00000062 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.6 total cpu time spent up to now is 1.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.1783 ( 531 PWs) bands (ev): -4.6105 9.9430 10.8087 10.8087 14.3556 17.7106 17.7106 18.0270 19.7872 k =-0.1544-0.2674 0.2972 ( 522 PWs) bands (ev): -3.1039 4.1196 9.8356 11.8905 14.1955 14.3531 16.3812 19.7615 21.1707 k = 0.3088 0.5349-0.0594 ( 520 PWs) bands (ev): -1.0805 0.7043 9.9767 10.4871 11.9643 15.7609 17.5598 19.6967 24.8630 k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev): -3.9358 6.2649 9.5112 11.4118 13.4169 17.7161 18.5719 19.3492 20.5811 k =-0.3088 0.0000 0.4160 ( 519 PWs) bands (ev): -2.2955 5.7174 7.7270 8.0312 9.9865 16.1870 19.4977 20.4115 20.8966 k = 0.1544 0.8023 0.0594 ( 510 PWs) bands (ev): 0.3996 1.7876 5.1256 7.3312 12.6239 16.6696 18.2990 23.1977 23.6458 k = 0.0000 0.5349 0.1783 ( 521 PWs) bands (ev): -1.7477 2.5428 7.2847 9.5227 13.4919 16.6591 19.2169 19.9038 21.3422 k = 0.6176 0.0000-0.2972 ( 510 PWs) bands (ev): -0.4520 3.6644 5.4756 7.3586 9.1174 15.9929 21.7612 22.8723 25.5997 k = 0.0000 0.0000 0.5349 ( 522 PWs) bands (ev): -2.1549 3.2790 10.8867 10.8867 13.5422 13.5422 13.9070 15.9555 24.4866 k = 0.4632 0.8023 0.1783 ( 520 PWs) bands (ev): -0.0884 2.1405 5.6364 9.0945 10.9480 16.1860 18.2100 21.5840 22.9196 the Fermi energy is 14.2201 ev ! total energy = -25.35313140 Ry Harris-Foulkes estimate = -25.35313141 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = 12.39586651 Ry hartree contribution = 0.55776883 Ry xc contribution = -6.86895529 Ry ewald contribution = -31.43769554 Ry smearing contrib. (-TS) = -0.00011591 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 -0.06306646 atom 2 type 1 force = 0.00000000 0.00000000 0.06306646 Total force = 0.089189 Total SCF correction = 0.000104 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 685.59 0.00462941 0.00000000 -0.00000000 681.01 0.00 -0.00 0.00000000 0.00462941 -0.00000000 0.00 681.01 -0.00 -0.00000000 -0.00000000 0.00472289 -0.00 -0.00 694.76 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -24.6822365028 Ry enthalpy new = -24.7318174123 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0676021366 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 190.36002 a.u.^3 ( 28.20844 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.546742119 -0.000000000 0.711446650 -0.273370931 0.473492518 0.711446685 -0.273370931 -0.473492518 0.711446685 ATOMIC_POSITIONS (crystal) As 0.259176622 0.259176602 0.259176602 As -0.259176622 -0.259176602 -0.259176602 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.39729, renormalised to 10.00000 total cpu time spent up to now is 1.8 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.9 total cpu time spent up to now is 1.9 secs total energy = -25.39020361 Ry Harris-Foulkes estimate = -25.69868678 Ry estimated scf accuracy < 0.00080238 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2.0 secs total energy = -25.39068791 Ry Harris-Foulkes estimate = -25.39078267 Ry estimated scf accuracy < 0.00020213 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 1.2 total cpu time spent up to now is 2.0 secs total energy = -25.39070575 Ry Harris-Foulkes estimate = -25.39071396 Ry estimated scf accuracy < 0.00002032 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 1.1 total cpu time spent up to now is 2.1 secs total energy = -25.39070723 Ry Harris-Foulkes estimate = -25.39070763 Ry estimated scf accuracy < 0.00000089 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1757 ( 531 PWs) bands (ev): -4.8273 9.0092 10.2651 10.2651 13.3408 17.0535 17.0535 17.4321 18.9502 k =-0.1524-0.2640 0.2928 ( 522 PWs) bands (ev): -3.3595 3.5858 9.2116 11.5951 13.1425 13.5733 15.3989 19.1520 20.0640 k = 0.3048 0.5280-0.0586 ( 520 PWs) bands (ev): -1.3818 0.2925 9.5542 9.8918 11.1968 14.8450 16.7076 18.5782 23.9665 k = 0.1524 0.2640 0.0586 ( 525 PWs) bands (ev): -4.1709 5.6593 9.0331 10.6667 12.7199 16.7167 17.8898 18.3909 19.3631 k =-0.3048 0.0000 0.4100 ( 519 PWs) bands (ev): -2.5748 4.9648 7.3892 7.5977 9.1885 15.7565 18.6620 19.3732 19.7532 k = 0.1524 0.7920 0.0586 ( 510 PWs) bands (ev): 0.0347 1.3254 4.7537 6.7854 11.8761 15.8157 17.6922 22.2131 22.5358 k = 0.0000 0.5280 0.1757 ( 521 PWs) bands (ev): -2.0457 2.0726 6.9138 8.8293 12.8039 15.6204 18.5642 18.9651 20.2947 k = 0.6097 0.0000-0.2928 ( 510 PWs) bands (ev): -0.8215 3.3904 4.7220 6.9522 8.4606 15.5260 20.7049 21.5488 24.3533 k = 0.0000 0.0000 0.5271 ( 522 PWs) bands (ev): -2.4141 2.6456 10.4302 10.4302 12.8162 12.8162 13.2096 14.9635 23.5398 k = 0.4573 0.7920 0.1757 ( 520 PWs) bands (ev): -0.3215 1.4245 5.3095 8.6570 10.2451 15.3676 17.3591 20.6215 22.2129 the Fermi energy is 13.1928 ev ! total energy = -25.39070767 Ry Harris-Foulkes estimate = -25.39070772 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = 11.88195356 Ry hartree contribution = 0.58013249 Ry xc contribution = -6.79786062 Ry ewald contribution = -31.05489741 Ry smearing contrib. (-TS) = -0.00003569 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 -0.04106082 atom 2 type 1 force = 0.00000000 0.00000000 0.04106082 Total force = 0.058069 Total SCF correction = 0.000059 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 525.05 0.00339932 0.00000000 -0.00000000 500.06 0.00 -0.00 -0.00000000 0.00339932 -0.00000000 -0.00 500.06 -0.00 -0.00000000 0.00000000 0.00390906 -0.00 0.00 575.04 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -24.7318174123 Ry enthalpy new = -24.7436870152 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.1509261502 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 191.51527 a.u.^3 ( 28.37963 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.545783176 -0.000000000 0.718281641 -0.272891484 0.472662048 0.718281692 -0.272891484 -0.472662048 0.718281692 ATOMIC_POSITIONS (crystal) As 0.249089626 0.249089599 0.249089599 As -0.249089626 -0.249089599 -0.249089599 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.06032, renormalised to 10.00000 total cpu time spent up to now is 2.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.2 total cpu time spent up to now is 2.4 secs total energy = -25.40122696 Ry Harris-Foulkes estimate = -25.44790437 Ry estimated scf accuracy < 0.00110897 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -25.40123077 Ry Harris-Foulkes estimate = -25.40124308 Ry estimated scf accuracy < 0.00008355 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev): -4.8378 8.7286 10.3091 10.3091 13.1999 17.0554 17.0555 17.6867 18.7678 k =-0.1527-0.2645 0.2900 ( 522 PWs) bands (ev): -3.3711 3.5451 8.9966 12.1991 12.3829 13.4890 15.3121 19.2854 19.6806 k = 0.3054 0.5289-0.0580 ( 520 PWs) bands (ev): -1.3586 0.2396 9.6288 9.7264 11.0588 14.5612 16.6278 18.1762 23.6285 k = 0.1527 0.2645 0.0580 ( 525 PWs) bands (ev): -4.1749 5.6340 9.0719 10.4828 12.5834 16.4760 18.1143 18.1330 18.7315 k =-0.3054 0.0000 0.4061 ( 519 PWs) bands (ev): -2.5923 4.7555 7.5381 7.6474 8.8664 15.8281 18.6147 19.2769 19.6130 k = 0.1527 0.7934 0.0580 ( 510 PWs) bands (ev): 0.0429 1.2885 4.7220 6.6042 11.7503 15.7301 17.6848 22.0066 22.5708 k = 0.0000 0.5289 0.1740 ( 521 PWs) bands (ev): -2.0453 2.0560 6.9489 8.5887 12.7193 15.2202 18.4751 18.9623 20.0905 k = 0.6107 0.0000-0.2900 ( 510 PWs) bands (ev): -0.8332 3.6590 4.2524 6.9979 8.3027 15.4902 20.4875 21.2226 24.1804 k = 0.0000 0.0000 0.5221 ( 522 PWs) bands (ev): -2.4260 2.3713 10.5557 10.5557 12.7084 12.7084 13.3979 14.7901 23.4245 k = 0.4581 0.7934 0.1740 ( 520 PWs) bands (ev): -0.1911 1.0489 5.3443 8.7149 10.1773 15.2822 17.4518 20.5605 22.2471 the Fermi energy is 12.7795 ev ! total energy = -25.40123254 Ry Harris-Foulkes estimate = -25.40123254 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = 11.82967745 Ry hartree contribution = 0.57435538 Ry xc contribution = -6.78473772 Ry ewald contribution = -31.02073850 Ry smearing contrib. (-TS) = 0.00021084 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00352408 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00352408 Total force = 0.004984 Total SCF correction = 0.000060 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 489.17 0.00314957 0.00000000 -0.00000000 463.32 0.00 -0.00 0.00000000 0.00314957 -0.00000000 0.00 463.32 -0.00 -0.00000000 0.00000000 0.00367669 -0.00 0.00 540.86 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -24.7436870152 Ry enthalpy new = -24.7502852539 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0268329156 bohr new conv_thr = 0.0000000352 Ry new unit-cell volume = 191.95004 a.u.^3 ( 28.44406 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.543772827 -0.000000000 0.725245195 -0.271886312 0.470921034 0.725245246 -0.271886312 -0.470921034 0.725245246 ATOMIC_POSITIONS (crystal) As 0.249450914 0.249450888 0.249450888 As -0.249450914 -0.249450888 -0.249450888 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.02265, renormalised to 10.00000 total cpu time spent up to now is 2.7 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 1.2 total cpu time spent up to now is 2.9 secs total energy = -25.40373859 Ry Harris-Foulkes estimate = -25.42116569 Ry estimated scf accuracy < 0.00000319 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2.9 secs total energy = -25.40373946 Ry Harris-Foulkes estimate = -25.40373960 Ry estimated scf accuracy < 0.00000058 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.1724 ( 531 PWs) bands (ev): -4.8594 8.5632 10.3576 10.3576 13.1817 17.0140 17.0140 17.7131 18.7969 k =-0.1533-0.2654 0.2873 ( 522 PWs) bands (ev): -3.3963 3.5544 8.8182 12.2198 12.3422 13.5004 15.3090 19.3493 19.5071 k = 0.3065 0.5309-0.0575 ( 520 PWs) bands (ev): -1.3525 0.2185 9.5713 9.6336 11.0611 14.4879 16.5569 17.9277 23.2870 k = 0.1533 0.2654 0.0575 ( 525 PWs) bands (ev): -4.1854 5.6324 9.1051 10.4004 12.4934 16.3820 17.9237 18.0128 18.6518 k =-0.3065 0.0000 0.4022 ( 519 PWs) bands (ev): -2.6324 4.6429 7.5351 7.7097 8.8236 15.7825 18.6384 19.3408 19.6948 k = 0.1533 0.7963 0.0575 ( 510 PWs) bands (ev): 0.0011 1.2948 4.7187 6.4951 11.6853 15.7562 17.7091 21.8971 22.5683 k = 0.0000 0.5309 0.1724 ( 521 PWs) bands (ev): -2.0495 2.0574 6.9144 8.5165 12.5957 15.0561 18.4007 18.9806 20.0634 k = 0.6130 0.0000-0.2873 ( 510 PWs) bands (ev): -0.8496 3.6047 4.1965 7.0499 8.2492 15.3627 20.4023 21.1932 24.1240 k = 0.0000 0.0000 0.5171 ( 522 PWs) bands (ev): -2.4919 2.2258 10.6261 10.6261 12.7496 12.7496 13.5099 14.8923 23.3219 k = 0.4598 0.7963 0.1724 ( 520 PWs) bands (ev): -0.2707 0.9593 5.3575 8.7607 10.2291 15.3255 17.5694 20.6137 22.0674 the Fermi energy is 12.8119 ev ! total energy = -25.40373949 Ry Harris-Foulkes estimate = -25.40373949 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = 11.79249284 Ry hartree contribution = 0.57905364 Ry xc contribution = -6.78197284 Ry ewald contribution = -30.99336709 Ry smearing contrib. (-TS) = 0.00005396 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00235928 atom 2 type 1 force = -0.00000000 0.00000000 -0.00235928 Total force = 0.003337 Total SCF correction = 0.000003 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 484.33 0.00313535 0.00000000 -0.00000000 461.23 0.00 -0.00 0.00000000 0.00313535 0.00000000 0.00 461.23 0.00 -0.00000000 0.00000000 0.00360656 -0.00 0.00 530.54 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -24.7502852539 Ry enthalpy new = -24.7513144352 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.926 new trust radius = 0.0399081352 bohr new conv_thr = 0.0000000236 Ry new unit-cell volume = 192.06661 a.u.^3 ( 28.46133 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.540062685 -0.000000000 0.735690525 -0.270031247 0.467707957 0.735690578 -0.270031247 -0.467707957 0.735690578 ATOMIC_POSITIONS (crystal) As 0.249743604 0.249743577 0.249743577 As -0.249743604 -0.249743577 -0.249743577 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00607, renormalised to 10.00000 total cpu time spent up to now is 3.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.3 secs total energy = -25.40517764 Ry Harris-Foulkes estimate = -25.40984147 Ry estimated scf accuracy < 0.00000433 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.3 secs total energy = -25.40517784 Ry Harris-Foulkes estimate = -25.40517777 Ry estimated scf accuracy < 0.00000039 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.1699 ( 531 PWs) bands (ev): -4.8745 8.3441 10.4853 10.4853 13.2322 17.0124 17.0124 17.8237 18.8973 k =-0.1543-0.2673 0.2832 ( 522 PWs) bands (ev): -3.4134 3.6076 8.5851 12.2874 12.3502 13.5764 15.3669 19.3002 19.5207 k = 0.3086 0.5345-0.0566 ( 520 PWs) bands (ev): -1.3152 0.2188 9.3741 9.6866 11.1128 14.4322 16.5144 17.6002 22.8174 k = 0.1543 0.2673 0.0566 ( 525 PWs) bands (ev): -4.1815 5.6810 9.2033 10.3029 12.4061 16.2821 17.6713 17.8923 18.6060 k =-0.3086 0.0000 0.3965 ( 519 PWs) bands (ev): -2.6702 4.5064 7.5697 7.8483 8.8135 15.7595 18.7398 19.5113 19.8974 k = 0.1543 0.8018 0.0566 ( 510 PWs) bands (ev): -0.0296 1.3403 4.7443 6.3635 11.6310 15.8505 17.8102 21.7752 22.6356 k = 0.0000 0.5345 0.1699 ( 521 PWs) bands (ev): -2.0298 2.0994 6.8971 8.4484 12.4394 14.8574 18.3569 19.0737 20.0964 k = 0.6172 0.0000-0.2832 ( 510 PWs) bands (ev): -0.8431 3.5601 4.1434 7.1702 8.2048 15.2182 20.3286 21.2093 24.0870 k = 0.0000 0.0000 0.5097 ( 522 PWs) bands (ev): -2.5703 2.0364 10.7844 10.7844 12.8676 12.8676 13.7506 15.1198 23.2272 k = 0.4629 0.8018 0.1699 ( 520 PWs) bands (ev): -0.3656 0.8563 5.4135 8.8751 10.3601 15.4495 17.8220 20.7312 21.8851 the Fermi energy is 12.9303 ev ! total energy = -25.40517785 Ry Harris-Foulkes estimate = -25.40517785 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 11.77694569 Ry hartree contribution = 0.58196808 Ry xc contribution = -6.78179812 Ry ewald contribution = -30.98234447 Ry smearing contrib. (-TS) = 0.00005097 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00109654 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00109654 Total force = 0.001551 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 481.88 0.00317873 0.00000000 -0.00000000 467.61 0.00 -0.00 0.00000000 0.00317873 -0.00000000 0.00 467.61 -0.00 -0.00000000 -0.00000000 0.00346980 -0.00 -0.00 510.43 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -24.7513144352 Ry enthalpy new = -24.7523566140 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0583832566 bohr new conv_thr = 0.0000000110 Ry new unit-cell volume = 190.98634 a.u.^3 ( 28.30126 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.532958020 -0.000000000 0.751186806 -0.266478925 0.461555135 0.751186864 -0.266478925 -0.461555135 0.751186864 ATOMIC_POSITIONS (crystal) As 0.250009386 0.250009360 0.250009360 As -0.250009386 -0.250009360 -0.250009360 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.94344, renormalised to 10.00000 total cpu time spent up to now is 3.6 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.7 secs total energy = -25.40205546 Ry Harris-Foulkes estimate = -25.35850233 Ry estimated scf accuracy < 0.00000980 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-08, avg # of iterations = 2.1 total cpu time spent up to now is 3.8 secs total energy = -25.40206145 Ry Harris-Foulkes estimate = -25.40206205 Ry estimated scf accuracy < 0.00000258 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.8 secs total energy = -25.40206150 Ry Harris-Foulkes estimate = -25.40206153 Ry estimated scf accuracy < 0.00000027 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.9 total cpu time spent up to now is 3.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.1664 ( 531 PWs) bands (ev): -4.8554 8.0771 10.8094 10.8094 13.4926 17.1562 17.1562 18.1634 18.8110 k =-0.1564-0.2708 0.2773 ( 522 PWs) bands (ev): -3.3886 3.7796 8.3192 12.4943 12.5085 13.8303 15.5940 19.1185 19.9623 k = 0.3127 0.5416-0.0555 ( 520 PWs) bands (ev): -1.1907 0.2953 9.1630 9.8773 11.3026 14.4756 16.6008 17.2160 22.2208 k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev): -4.1278 5.8763 9.4677 10.2147 12.3889 16.2108 17.3888 17.8531 18.7004 k =-0.3127 0.0000 0.3883 ( 519 PWs) bands (ev): -2.6729 4.3741 7.7179 8.1651 8.9285 15.8353 19.0477 19.9412 20.3830 k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev): 0.0017 1.4955 4.8562 6.2416 11.6510 16.1174 18.1178 21.6879 22.6888 k = 0.0000 0.5416 0.1664 ( 521 PWs) bands (ev): -1.9371 2.2588 6.9540 8.4401 12.2748 14.6698 18.4462 19.3644 20.3176 k = 0.6254 0.0000-0.2773 ( 510 PWs) bands (ev): -0.7576 3.5871 4.1287 7.4528 8.2246 15.1158 20.3442 21.3704 24.1186 k = 0.0000 0.0000 0.4992 ( 522 PWs) bands (ev): -2.6383 1.8183 11.1499 11.1499 13.1784 13.1784 14.2912 15.6361 23.2181 k = 0.4691 0.8125 0.1664 ( 520 PWs) bands (ev): -0.4461 0.7711 5.5865 9.1578 10.6838 15.7744 18.3816 20.9021 21.9135 the Fermi energy is 13.2411 ev ! total energy = -25.40206153 Ry Harris-Foulkes estimate = -25.40206153 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.84885192 Ry hartree contribution = 0.57781549 Ry xc contribution = -6.79144069 Ry ewald contribution = -31.03733921 Ry smearing contrib. (-TS) = 0.00005097 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00004126 atom 2 type 1 force = 0.00000000 0.00000000 0.00004126 Total force = 0.000058 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 496.57 0.00340783 -0.00000000 -0.00000000 501.31 -0.00 -0.00 -0.00000000 0.00340783 0.00000000 -0.00 501.31 0.00 -0.00000000 0.00000000 0.00331114 -0.00 0.00 487.09 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -24.7523566140 Ry enthalpy new = -24.7529120262 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0153218993 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 190.89637 a.u.^3 ( 28.28792 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.534315508 -0.000000000 0.747022627 -0.267157668 0.462730755 0.747022684 -0.267157668 -0.462730755 0.747022684 ATOMIC_POSITIONS (crystal) As 0.250001372 0.250001345 0.250001345 As -0.250001372 -0.250001345 -0.250001345 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.99529, renormalised to 10.00000 total cpu time spent up to now is 4.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 2.2 total cpu time spent up to now is 4.2 secs total energy = -25.40180184 Ry Harris-Foulkes estimate = -25.39816918 Ry estimated scf accuracy < 0.00000060 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.9 total cpu time spent up to now is 4.3 secs total energy = -25.40180193 Ry Harris-Foulkes estimate = -25.40180192 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 1.7 total cpu time spent up to now is 4.3 secs total energy = -25.40180193 Ry Harris-Foulkes estimate = -25.40180193 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 2.8 total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8490 8.1789 10.7596 10.7596 13.4780 17.1570 17.1570 18.1227 18.8919 k =-0.1560-0.2701 0.2789 ( 522 PWs) bands (ev): -3.3816 3.7652 8.4042 12.4852 12.4886 13.8028 15.5878 19.2045 19.8865 k = 0.3119 0.5403-0.0558 ( 520 PWs) bands (ev): -1.2042 0.2954 9.2375 9.8561 11.2890 14.4968 16.6205 17.3491 22.3991 k = 0.1560 0.2701 0.0558 ( 525 PWs) bands (ev): -4.1287 5.8591 9.4290 10.2702 12.4216 16.2825 17.4841 17.8986 18.7187 k =-0.3119 0.0000 0.3904 ( 519 PWs) bands (ev): -2.6582 4.4362 7.7049 8.1116 8.9257 15.8403 19.0145 19.8839 20.3213 k = 0.1560 0.8104 0.0558 ( 510 PWs) bands (ev): 0.0138 1.4808 4.8462 6.2892 11.6800 16.0949 18.0698 21.7625 22.7805 k = 0.0000 0.5403 0.1673 ( 521 PWs) bands (ev): -1.9441 2.2436 6.9609 8.4652 12.3505 14.7489 18.4583 19.3381 20.3086 k = 0.6239 0.0000-0.2789 ( 510 PWs) bands (ev): -0.7595 3.6082 4.1476 7.4062 8.2475 15.1602 20.3868 21.3850 24.1789 k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev): -2.6083 1.8913 11.0898 11.0898 13.1334 13.1334 14.2012 15.5520 23.2672 k = 0.4679 0.8104 0.1673 ( 520 PWs) bands (ev): -0.4095 0.8127 5.5622 9.1136 10.6369 15.7335 18.2950 20.9235 21.9275 the Fermi energy is 13.1961 ev ! total energy = -25.40180193 Ry Harris-Foulkes estimate = -25.40180193 Ry estimated scf accuracy < 9.9E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 11.85543374 Ry hartree contribution = 0.57744493 Ry xc contribution = -6.79222814 Ry ewald contribution = -31.04250344 Ry smearing contrib. (-TS) = 0.00005097 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000588 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000588 Total force = 0.000008 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 498.44 0.00338538 -0.00000000 -0.00000000 498.01 -0.00 -0.00 -0.00000000 0.00338538 0.00000000 -0.00 498.01 0.00 -0.00000000 0.00000000 0.00339420 -0.00 0.00 499.30 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -24.7529120262 Ry enthalpy new = -24.7529582406 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0010406041 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 190.81164 a.u.^3 ( 28.27537 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.534114296 -0.000000000 0.747253747 -0.267057062 0.462556500 0.747253804 -0.267057062 -0.462556500 0.747253804 ATOMIC_POSITIONS (crystal) As 0.250000421 0.250000395 0.250000395 As -0.250000421 -0.250000395 -0.250000395 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.99556, renormalised to 10.00000 total cpu time spent up to now is 4.6 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 3.6 total cpu time spent up to now is 4.7 secs total energy = -25.40151484 Ry Harris-Foulkes estimate = -25.39809152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4.8 secs total energy = -25.40151488 Ry Harris-Foulkes estimate = -25.40151488 Ry estimated scf accuracy < 0.00000001 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 4.9 secs total energy = -25.40151488 Ry Harris-Foulkes estimate = -25.40151488 Ry estimated scf accuracy < 2.7E-09 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8465 8.1793 10.7715 10.7715 13.4921 17.1667 17.1667 18.1371 18.8933 k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev): -3.3787 3.7733 8.4033 12.4938 12.4987 13.8142 15.6002 19.2085 19.9021 k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev): -1.1987 0.3005 9.2380 9.8648 11.2985 14.5038 16.6298 17.3488 22.3943 k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev): -4.1254 5.8686 9.4391 10.2736 12.4268 16.2888 17.4841 17.9048 18.7284 k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev): -2.6556 4.4386 7.7122 8.1223 8.9333 15.8466 19.0280 19.9007 20.3402 k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev): 0.0181 1.4880 4.8517 6.2905 11.6862 16.1071 18.0816 21.7689 22.7826 k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev): -1.9394 2.2512 6.9660 8.4695 12.3530 14.7515 18.4668 19.3514 20.3212 k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev): -0.7543 3.6137 4.1503 7.4159 8.2528 15.1629 20.3949 21.3968 24.1887 k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev): -2.6071 1.8909 11.1024 11.1024 13.1453 13.1453 14.2195 15.5697 23.2750 k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev): -0.4078 0.8149 5.5692 9.1238 10.6491 15.7466 18.3146 20.9324 21.9377 the Fermi energy is 13.2079 ev ! total energy = -25.40151488 Ry Harris-Foulkes estimate = -25.40151488 Ry estimated scf accuracy < 5.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 11.86141265 Ry hartree contribution = 0.57704404 Ry xc contribution = -6.79296158 Ry ewald contribution = -31.04706096 Ry smearing contrib. (-TS) = 0.00005097 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00000176 atom 2 type 1 force = 0.00000000 0.00000000 0.00000176 Total force = 0.000002 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 499.71 0.00339683 0.00000000 -0.00000000 499.69 0.00 -0.00 0.00000000 0.00339683 0.00000000 0.00 499.69 0.00 -0.00000000 -0.00000000 0.00339731 -0.00 -0.00 499.76 bfgs converged in 10 scf cycles and 9 bfgs steps (criteria: energy < 1.0E-05, force < 1.0E-04, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -24.7529591799 Ry Begin final coordinates new unit-cell volume = 190.81164 a.u.^3 ( 28.27537 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.534114296 -0.000000000 0.747253747 -0.267057062 0.462556500 0.747253804 -0.267057062 -0.462556500 0.747253804 ATOMIC_POSITIONS (crystal) As 0.250000421 0.250000395 0.250000395 As -0.250000421 -0.250000395 -0.250000395 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 143 143 46 1610 1610 316 Max 144 144 47 1611 1611 317 Sum 287 287 93 3221 3221 633 bravais-lattice index = 0 lattice parameter (alat) = 7.0103 a.u. unit-cell volume = 190.8116 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.010336 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) = ( 0.534114 -0.000000 0.747254 ) a(2) = ( -0.267057 0.462557 0.747254 ) a(3) = ( -0.267057 -0.462557 0.747254 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.248172 0.000000 0.446078 ) b(2) = ( -0.624086 1.080949 0.446078 ) b(3) = ( -0.624086 -1.080949 0.446078 ) PseudoPot. # 1 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential As 5.00 74.90000 As( 1.00) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.0000001 -0.0000000 0.5604412 ) 2 As tau( 2) = ( -0.0000001 0.0000000 -0.5604412 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1672792), wk = 0.0625000 k( 2) = ( -0.1560215 -0.2702373 0.2787986), wk = 0.1875000 k( 3) = ( 0.3120431 0.5404745 -0.0557598), wk = 0.1875000 k( 4) = ( 0.1560216 0.2702373 0.0557597), wk = 0.1875000 k( 5) = ( -0.3120431 0.0000000 0.3903181), wk = 0.1875000 k( 6) = ( 0.1560216 0.8107118 0.0557597), wk = 0.3750000 k( 7) = ( 0.0000000 0.5404745 0.1672792), wk = 0.3750000 k( 8) = ( 0.6240862 0.0000000 -0.2787987), wk = 0.1875000 k( 9) = ( 0.0000000 0.0000000 0.5018375), wk = 0.0625000 k( 10) = ( 0.4680647 0.8107118 0.1672791), wk = 0.1875000 Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.60Mb Estimated total allocated dynamical RAM > 3.20Mb Initial potential from superposition of free atoms starting charge 9.99960, renormalised to 10.00000 Starting wfc are 8 randomized atomic wfcs + 1 random wfc Writing output data file pwscf.save total cpu time spent up to now is 5.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.5 total cpu time spent up to now is 5.3 secs total energy = -25.39787131 Ry Harris-Foulkes estimate = -25.40003799 Ry estimated scf accuracy < 0.01490456 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.3 secs total energy = -25.39784068 Ry Harris-Foulkes estimate = -25.39797528 Ry estimated scf accuracy < 0.00110533 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.4 secs total energy = -25.39785074 Ry Harris-Foulkes estimate = -25.39785121 Ry estimated scf accuracy < 0.00000168 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.5 secs total energy = -25.39785254 Ry Harris-Foulkes estimate = -25.39785260 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5.5 secs total energy = -25.39785255 Ry Harris-Foulkes estimate = -25.39785255 Ry estimated scf accuracy < 3.7E-09 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 2.4 total cpu time spent up to now is 5.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev): -4.8419 8.1923 10.7715 10.7715 13.5158 17.1689 17.1689 18.1426 18.8970 k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev): -3.3736 3.7828 8.4049 12.4947 12.4999 13.8192 15.6135 19.2129 19.9064 k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev): -1.1929 0.3073 9.2401 9.8652 11.3037 14.5051 16.6377 17.3552 22.3981 k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev): -4.1207 5.8804 9.4397 10.2781 12.4293 16.3045 17.4891 17.9066 18.7337 k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev): -2.6506 4.4478 7.7143 8.1225 8.9370 15.8490 19.0302 19.9050 20.3491 k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev): 0.0244 1.4949 4.8528 6.2916 11.6894 16.1105 18.0844 21.7722 22.7858 k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev): -1.9341 2.2595 6.9673 8.4715 12.3567 14.7547 18.4710 19.3583 20.3247 k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev): -0.7489 3.6220 4.1512 7.4161 8.2554 15.1654 20.3963 21.3999 24.1930 k = 0.0000 0.0000 0.5018 ( 407 PWs) bands (ev): -2.6018 1.8982 11.1030 11.1030 13.1465 13.1465 14.2300 15.5777 23.2812 k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev): -0.4017 0.8226 5.5704 9.1243 10.6542 15.7480 18.3225 20.9355 21.9414 the Fermi energy is 13.2092 ev ! total energy = -25.39785255 Ry Harris-Foulkes estimate = -25.39785255 Ry estimated scf accuracy < 3.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 11.86555432 Ry hartree contribution = 0.57613274 Ry xc contribution = -6.79252958 Ry ewald contribution = -31.04706100 Ry smearing contrib. (-TS) = 0.00005097 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 -0.00000173 atom 2 type 1 force = 0.00000000 0.00000000 0.00000173 Total force = 0.000002 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 501.66 0.00340933 -0.00000000 -0.00000000 501.53 -0.00 -0.00 -0.00000000 0.00340933 0.00000000 -0.00 501.53 0.00 -0.00000000 0.00000000 0.00341208 -0.00 0.00 501.93 Writing output data file pwscf.save init_run : 0.16s CPU 0.17s WALL ( 2 calls) electrons : 3.54s CPU 3.61s WALL ( 11 calls) update_pot : 0.58s CPU 0.58s WALL ( 9 calls) forces : 0.25s CPU 0.25s WALL ( 11 calls) stress : 0.54s CPU 0.55s WALL ( 11 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 2 calls) potinit : 0.04s CPU 0.04s WALL ( 2 calls) Called by electrons: c_bands : 3.01s CPU 3.09s WALL ( 56 calls) sum_band : 0.44s CPU 0.45s WALL ( 56 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 61 calls) mix_rho : 0.02s CPU 0.01s WALL ( 56 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1360 calls) cegterg : 2.94s CPU 3.03s WALL ( 560 calls) Called by sum_band: Called by *egterg: h_psi : 2.21s CPU 2.35s WALL ( 1955 calls) g_psi : 0.00s CPU 0.01s WALL ( 1375 calls) cdiaghg : 0.26s CPU 0.27s WALL ( 1785 calls) Called by h_psi: h_psi:pot : 2.20s CPU 2.34s WALL ( 1955 calls) h_psi:calbec : 0.06s CPU 0.06s WALL ( 1955 calls) vloc_psi : 2.10s CPU 2.22s WALL ( 1955 calls) add_vuspsi : 0.04s CPU 0.05s WALL ( 1955 calls) General routines calbec : 0.08s CPU 0.08s WALL ( 2505 calls) fft : 0.05s CPU 0.04s WALL ( 309 calls) fftw : 2.30s CPU 2.40s WALL ( 33094 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.32s CPU 0.35s WALL ( 33403 calls) PWSCF : 5.58s CPU 5.65s WALL This run was terminated on: 16: 4:42 9Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=