Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4:29 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 0.4 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 = -25.4401674000 Ry new trust radius = 0.1351044206 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 273.57599 a.u.^3 ( 40.53978 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.605147602 -0.000000000 0.834616652 -0.302573611 0.524073148 0.834616658 -0.302573611 -0.524073148 0.834616658 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 11.03095, 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 = 5.9 total cpu time spent up to now is 0.7 secs total energy = -25.47728472 Ry Harris-Foulkes estimate = -26.08217532 Ry estimated scf accuracy < 0.00508025 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.1 total cpu time spent up to now is 0.8 secs total energy = -25.48676619 Ry Harris-Foulkes estimate = -25.48848155 Ry estimated scf accuracy < 0.00433134 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -25.48660142 Ry Harris-Foulkes estimate = -25.48695092 Ry estimated scf accuracy < 0.00097272 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.9 secs total energy = -25.48650510 Ry Harris-Foulkes estimate = -25.48664514 Ry estimated scf accuracy < 0.00026347 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 2.8 total cpu time spent up to now is 1.0 secs total energy = -25.48655857 Ry Harris-Foulkes estimate = -25.48655931 Ry estimated scf accuracy < 0.00000251 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1.0 secs total energy = -25.48655903 Ry Harris-Foulkes estimate = -25.48655946 Ry estimated scf accuracy < 0.00000108 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -25.48655912 Ry Harris-Foulkes estimate = -25.48655917 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, 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 0.1498 ( 531 PWs) bands (ev): -7.2730 2.2868 5.0421 5.0421 6.9072 9.5375 10.3837 10.3837 14.6597 k =-0.1377-0.2385 0.2496 ( 522 PWs) bands (ev): -6.2823 -0.8521 4.3357 4.9766 7.6864 8.5615 9.6220 11.9330 13.9339 k = 0.2754 0.4770-0.0499 ( 520 PWs) bands (ev): -4.8738 -3.2673 4.1656 5.0068 6.3102 9.2341 10.4184 11.6360 16.1380 k = 0.1377 0.2385 0.0499 ( 525 PWs) bands (ev): -6.7201 0.0194 4.2085 5.6907 7.0523 9.7000 10.1591 11.9480 13.8704 k =-0.2754 0.0000 0.3495 ( 519 PWs) bands (ev): -5.9136 -0.3515 2.7965 3.5200 5.8875 9.3588 11.6622 11.9512 14.3956 k = 0.1377 0.7155 0.0499 ( 510 PWs) bands (ev): -4.4002 -2.7153 1.7325 3.1867 6.4968 9.7746 12.0134 13.7560 14.8120 k = 0.0000 0.4770 0.1498 ( 521 PWs) bands (ev): -5.2248 -2.3973 2.4901 5.2347 6.4410 10.2387 11.1192 12.0033 14.0429 k = 0.5508 0.0000-0.2496 ( 510 PWs) bands (ev): -4.6715 -2.2059 2.3724 3.0121 4.6417 9.2661 13.5073 15.1141 15.5041 k = 0.0000 0.0000 0.4493 ( 522 PWs) bands (ev): -6.1278 -0.6897 5.0548 5.0548 5.9417 8.4854 8.4854 9.8230 15.7278 k = 0.4131 0.7155 0.1498 ( 520 PWs) bands (ev): -5.1967 -1.5133 1.8547 4.0502 5.9453 9.8231 10.1482 12.7569 15.7093 the Fermi energy is 8.1330 ev ! total energy = -25.48655913 Ry Harris-Foulkes estimate = -25.48655913 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.69378678 Ry hartree contribution = 1.27320853 Ry xc contribution = -6.33961648 Ry ewald contribution = -27.11393796 Ry smearing contrib. (-TS) = 0.00000000 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 -0.05672083 atom 2 type 1 force = 0.00000000 0.00000000 0.05672083 Total force = 0.080215 Total SCF correction = 0.000003 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 35.25 0.00014812 0.00000000 -0.00000000 21.79 0.00 -0.00 -0.00000000 0.00014812 -0.00000000 -0.00 21.79 -0.00 -0.00000000 0.00000000 0.00042269 -0.00 0.00 62.18 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -25.4401674000 Ry enthalpy new = -25.4865591321 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0911513437 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 282.71828 a.u.^3 ( 41.89453 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.609967692 -0.000000000 0.848930076 -0.304983656 0.528247467 0.848930083 -0.304983656 -0.528247467 0.848930083 ATOMIC_POSITIONS (crystal) As 0.277419551 0.277419542 0.277419542 As -0.277419551 -0.277419542 -0.277419542 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.32336, renormalised to 10.00000 total cpu time spent up to now is 1.3 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 = 5.0 total cpu time spent up to now is 1.4 secs total energy = -25.49417391 Ry Harris-Foulkes estimate = -25.67858569 Ry estimated scf accuracy < 0.00064463 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.5 secs total energy = -25.49502312 Ry Harris-Foulkes estimate = -25.49516132 Ry estimated scf accuracy < 0.00032922 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs total energy = -25.49501488 Ry Harris-Foulkes estimate = -25.49504039 Ry estimated scf accuracy < 0.00005574 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 1.2 total cpu time spent up to now is 1.6 secs total energy = -25.49501747 Ry Harris-Foulkes estimate = -25.49501978 Ry estimated scf accuracy < 0.00000426 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -25.49501993 Ry Harris-Foulkes estimate = -25.49501994 Ry estimated scf accuracy < 0.00000022 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -25.49501985 Ry Harris-Foulkes estimate = -25.49501993 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000-0.0000 0.1472 ( 531 PWs) bands (ev): -7.3116 1.5356 4.9273 4.9273 6.3974 9.2622 10.0287 10.0287 14.0911 k =-0.1366-0.2366 0.2454 ( 522 PWs) bands (ev): -6.3360 -1.2276 3.9743 4.9826 7.3558 7.9426 8.8718 11.4928 13.4184 k = 0.2732 0.4733-0.0491 ( 520 PWs) bands (ev): -4.9466 -3.4944 4.1521 4.5889 5.8650 8.8110 9.5957 10.6957 15.7190 k = 0.1366 0.2366 0.0491 ( 525 PWs) bands (ev): -6.7753 -0.3334 4.1253 5.2259 6.5546 9.2907 9.6089 11.2565 13.3180 k =-0.2732 0.0000 0.3436 ( 519 PWs) bands (ev): -5.9690 -0.8520 2.6380 3.4344 5.2739 9.3156 11.1848 11.4551 13.5091 k = 0.1366 0.7099 0.0491 ( 510 PWs) bands (ev): -4.4954 -2.9514 1.5961 2.8176 5.9893 9.3173 11.7785 13.1755 13.9178 k = 0.0000 0.4733 0.1472 ( 521 PWs) bands (ev): -5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928 13.4045 k = 0.5465 0.0000-0.2454 ( 510 PWs) bands (ev): -4.7987 -2.3493 1.8772 2.9436 4.1371 9.2137 12.7084 14.1861 14.5614 k = 0.0000 0.0000 0.4417 ( 522 PWs) bands (ev): -6.1409 -1.3815 5.0163 5.0163 5.8703 8.0227 8.0227 9.1000 15.2896 k = 0.4099 0.7099 0.1472 ( 520 PWs) bands (ev): -5.2096 -2.0879 1.7602 3.9972 5.5060 9.4665 9.5765 12.3601 15.0545 the Fermi energy is 7.4184 ev ! total energy = -25.49501986 Ry Harris-Foulkes estimate = -25.49501986 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.44090272 Ry hartree contribution = 1.27007810 Ry xc contribution = -6.28731981 Ry ewald contribution = -26.91875732 Ry smearing contrib. (-TS) = 0.00007645 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 -0.02258260 atom 2 type 1 force = 0.00000000 -0.00000000 0.02258260 Total force = 0.031937 Total SCF correction = 0.000036 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -12.19 -0.00021023 0.00000000 0.00000000 -30.93 0.00 0.00 0.00000000 -0.00021023 0.00000000 0.00 -30.93 0.00 0.00000000 -0.00000000 0.00017189 0.00 -0.00 25.29 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -25.4865591321 Ry enthalpy new = -25.4950198607 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0616076975 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 283.63570 a.u.^3 ( 42.03047 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.607526414 -0.000000000 0.858543415 -0.303763017 0.526133258 0.858543421 -0.303763017 -0.526133258 0.858543421 ATOMIC_POSITIONS (crystal) As 0.273968886 0.273968875 0.273968875 As -0.273968886 -0.273968875 -0.273968875 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.03234, renormalised to 10.00000 total cpu time spent up to now is 1.9 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 = 4.7 total cpu time spent up to now is 2.0 secs total energy = -25.49749568 Ry Harris-Foulkes estimate = -25.51601799 Ry estimated scf accuracy < 0.00016539 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs total energy = -25.49752956 Ry Harris-Foulkes estimate = -25.49753059 Ry estimated scf accuracy < 0.00000402 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 2.4 total cpu time spent up to now is 2.1 secs total energy = -25.49753051 Ry Harris-Foulkes estimate = -25.49753044 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.2 total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000-0.0000 0.1456 ( 531 PWs) bands (ev): -7.2663 1.3584 5.0705 5.0705 6.2472 9.4010 10.0441 10.0441 14.0072 k =-0.1372-0.2376 0.2427 ( 522 PWs) bands (ev): -6.2825 -1.2639 3.8765 5.1916 7.4313 7.8271 8.6372 11.4348 13.4015 k = 0.2743 0.4752-0.0485 ( 520 PWs) bands (ev): -4.8651 -3.4957 4.3224 4.4619 5.8116 8.8119 9.3187 10.3214 15.5531 k = 0.1372 0.2376 0.0485 ( 525 PWs) bands (ev): -6.7267 -0.3216 4.2625 5.1090 6.4466 9.0724 9.7258 11.0756 13.1442 k =-0.2743 0.0000 0.3397 ( 519 PWs) bands (ev): -5.9115 -0.9639 2.6938 3.5661 5.0630 9.5687 11.2167 11.4382 13.2486 k = 0.1372 0.7127 0.0485 ( 510 PWs) bands (ev): -4.4229 -2.9361 1.6195 2.7149 5.8821 9.3090 11.8980 13.1446 13.6482 k = 0.0000 0.4752 0.1456 ( 521 PWs) bands (ev): -5.2603 -2.5852 2.5322 4.5448 5.9112 9.1761 10.5968 11.6147 13.2885 k = 0.5487-0.0000-0.2427 ( 510 PWs) bands (ev): -4.7486 -2.2742 1.7075 3.0717 3.9675 9.3839 12.5133 13.8649 14.3773 k = 0.0000-0.0000 0.4368 ( 522 PWs) bands (ev): -6.0660 -1.6657 5.2146 5.2146 6.1495 7.9725 7.9725 8.9718 15.2699 k = 0.4115 0.7127 0.1456 ( 520 PWs) bands (ev): -5.1064 -2.2952 1.8312 4.1516 5.4583 9.4963 9.5958 12.4430 14.8915 the Fermi energy is 7.4940 ev ! total energy = -25.49753053 Ry Harris-Foulkes estimate = -25.49753053 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.47830256 Ry hartree contribution = 1.24382992 Ry xc contribution = -6.27599985 Ry ewald contribution = -26.94373961 Ry smearing contrib. (-TS) = 0.00007645 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 -0.00372975 atom 2 type 1 force = 0.00000000 -0.00000000 0.00372975 Total force = 0.005275 Total SCF correction = 0.000048 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -24.52 -0.00026668 0.00000000 0.00000000 -39.23 0.00 0.00 0.00000000 -0.00026668 -0.00000000 0.00 -39.23 -0.00 0.00000000 -0.00000000 0.00003322 0.00 -0.00 4.89 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -25.4950198607 Ry enthalpy new = -25.4975305264 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0333195651 bohr new conv_thr = 0.0000000373 Ry new unit-cell volume = 280.10915 a.u.^3 ( 41.50789 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.601896405 -0.000000000 0.863804576 -0.300948012 0.521257528 0.863804580 -0.300948012 -0.521257528 0.863804580 ATOMIC_POSITIONS (crystal) As 0.272123544 0.272123533 0.272123533 As -0.272123544 -0.272123533 -0.272123533 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.87411, 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 = 4.2 total cpu time spent up to now is 2.4 secs total energy = -25.49857806 Ry Harris-Foulkes estimate = -25.42608085 Ry estimated scf accuracy < 0.00015869 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.7 total cpu time spent up to now is 2.5 secs total energy = -25.49873831 Ry Harris-Foulkes estimate = -25.49877781 Ry estimated scf accuracy < 0.00008845 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -25.49873964 Ry Harris-Foulkes estimate = -25.49874522 Ry estimated scf accuracy < 0.00001113 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 1.7 total cpu time spent up to now is 2.6 secs total energy = -25.49874087 Ry Harris-Foulkes estimate = -25.49874102 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.9 total cpu time spent up to now is 2.6 secs total energy = -25.49874124 Ry Harris-Foulkes estimate = -25.49874126 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs End of self-consistent calculation k = 0.0000-0.0000 0.1447 ( 531 PWs) bands (ev): -7.1840 1.4886 5.3261 5.3261 6.3254 9.7045 10.2567 10.2567 14.1785 k =-0.1385-0.2398 0.2412 ( 522 PWs) bands (ev): -6.1817 -1.1114 3.9219 5.4641 7.6940 7.9906 8.7147 11.6018 13.6213 k = 0.2769 0.4796-0.0482 ( 520 PWs) bands (ev): -4.7161 -3.3736 4.5010 4.5570 5.9660 9.0280 9.3692 10.2900 15.5625 k = 0.1385 0.2398 0.0482 ( 525 PWs) bands (ev): -6.6306 -0.1146 4.4926 5.1762 6.5474 9.1480 9.9938 11.1896 13.2169 k =-0.2769 0.0000 0.3377 ( 519 PWs) bands (ev): -5.8051 -0.8528 2.8396 3.7904 5.1031 9.9074 11.5116 11.6753 13.3606 k = 0.1385 0.7194 0.0482 ( 510 PWs) bands (ev): -4.2751 -2.7843 1.7265 2.7583 5.9914 9.5352 12.1777 13.3908 13.7359 k = 0.0000 0.4796 0.1447 ( 521 PWs) bands (ev): -5.1333 -2.4141 2.6861 4.5961 6.0004 9.1941 10.8213 11.8682 13.4375 k = 0.5538-0.0000-0.2412 ( 510 PWs) bands (ev): -4.6122 -2.0901 1.7234 3.2820 3.9973 9.6225 12.6525 13.9399 14.5695 k = 0.0000-0.0000 0.4341 ( 522 PWs) bands (ev): -5.9619 -1.6922 5.5010 5.5010 6.5553 8.1506 8.1506 9.1765 15.4603 k = 0.4154 0.7194 0.1447 ( 520 PWs) bands (ev): -4.9670 -2.2709 1.9745 4.3879 5.6249 9.6852 9.9456 12.7674 14.9915 the Fermi energy is 7.7567 ev ! total energy = -25.49874122 Ry Harris-Foulkes estimate = -25.49874124 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = 6.65775231 Ry hartree contribution = 1.21059515 Ry xc contribution = -6.28758593 Ry ewald contribution = -27.07957920 Ry smearing contrib. (-TS) = 0.00007645 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 0.00387824 atom 2 type 1 force = -0.00000000 0.00000000 -0.00387824 Total force = 0.005485 Total SCF correction = 0.000141 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -19.26 -0.00018924 0.00000000 0.00000000 -27.84 0.00 0.00 0.00000000 -0.00018924 0.00000000 0.00 -27.84 0.00 0.00000000 0.00000000 -0.00001438 0.00 0.00 -2.12 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -25.4975305264 Ry enthalpy new = -25.4987412187 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0367520472 bohr new conv_thr = 0.0000000388 Ry new unit-cell volume = 274.78818 a.u.^3 ( 40.71941 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.595287803 -0.000000000 0.866314900 -0.297643712 0.515534312 0.866314903 -0.297643712 -0.515534312 0.866314903 ATOMIC_POSITIONS (crystal) As 0.271447979 0.271447967 0.271447967 As -0.271447979 -0.271447967 -0.271447967 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.80637, renormalised to 10.00000 total cpu time spent up to now is 2.9 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 total cpu time spent up to now is 3.0 secs total energy = -25.49906744 Ry Harris-Foulkes estimate = -25.38589553 Ry estimated scf accuracy < 0.00020362 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3.0 secs total energy = -25.49936865 Ry Harris-Foulkes estimate = -25.49943642 Ry estimated scf accuracy < 0.00016130 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3.1 secs total energy = -25.49937210 Ry Harris-Foulkes estimate = -25.49938006 Ry estimated scf accuracy < 0.00002492 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.1 secs total energy = -25.49936867 Ry Harris-Foulkes estimate = -25.49937312 Ry estimated scf accuracy < 0.00000807 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 2.4 total cpu time spent up to now is 3.2 secs total energy = -25.49937053 Ry Harris-Foulkes estimate = -25.49937053 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 1.9 total cpu time spent up to now is 3.2 secs total energy = -25.49937052 Ry Harris-Foulkes estimate = -25.49937054 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3.3 secs End of self-consistent calculation k = 0.0000-0.0000 0.1443 ( 531 PWs) bands (ev): -7.0925 1.7596 5.6164 5.6164 6.5317 10.0417 10.5547 10.5547 14.4677 k =-0.1400-0.2425 0.2405 ( 522 PWs) bands (ev): -6.0685 -0.8707 4.0313 5.7325 8.0281 8.2882 8.9636 11.8859 13.9280 k = 0.2800 0.4849-0.0481 ( 520 PWs) bands (ev): -4.5489 -3.1973 4.6198 4.7965 6.2181 9.3317 9.5942 10.4366 15.6894 k = 0.1400 0.2425 0.0481 ( 525 PWs) bands (ev): -6.5205 0.1765 4.7482 5.3331 6.7377 9.3855 10.2926 11.4517 13.4318 k =-0.2800 0.0000 0.3367 ( 519 PWs) bands (ev): -5.6876 -0.6327 3.0075 4.0425 5.2838 10.2367 11.9271 12.0268 13.6726 k = 0.1400 0.7274 0.0481 ( 510 PWs) bands (ev): -4.1073 -2.5713 1.8695 2.8715 6.2004 9.8731 12.5103 13.7411 14.0069 k = 0.0000 0.4849 0.1443 ( 521 PWs) bands (ev): -4.9829 -2.1887 2.8517 4.7604 6.1650 9.3800 11.1586 12.2146 13.7029 k = 0.5600 0.0000-0.2405 ( 510 PWs) bands (ev): -4.4455 -1.8705 1.8381 3.5154 4.1326 9.8579 12.9534 14.2355 14.9297 k = 0.0000 0.0000 0.4329 ( 522 PWs) bands (ev): -5.8607 -1.5793 5.8026 5.8026 6.9926 8.4394 8.4394 9.5425 15.7385 k = 0.4200 0.7274 0.1443 ( 520 PWs) bands (ev): -4.8349 -2.1169 2.1391 4.6429 5.8961 10.0037 10.3744 13.1867 15.2207 the Fermi energy is 8.0907 ev ! total energy = -25.49937052 Ry Harris-Foulkes estimate = -25.49937053 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.88665965 Ry hartree contribution = 1.18019809 Ry xc contribution = -6.31054790 Ry ewald contribution = -27.25575681 Ry smearing contrib. (-TS) = 0.00007645 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 0.00403082 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00403082 Total force = 0.005700 Total SCF correction = 0.000084 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.58 -0.00004771 0.00000000 0.00000000 -7.02 0.00 0.00 0.00000000 -0.00004771 0.00000000 0.00 -7.02 0.00 0.00000000 0.00000000 0.00000204 0.00 0.00 0.30 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -25.4987412187 Ry enthalpy new = -25.4993705209 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0082525329 bohr new conv_thr = 0.0000000403 Ry new unit-cell volume = 273.44166 a.u.^3 ( 40.51987 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593806018 0.000000000 0.866377544 -0.296902819 0.514251049 0.866377547 -0.296902819 -0.514251049 0.866377547 ATOMIC_POSITIONS (crystal) As 0.271764507 0.271764495 0.271764495 As -0.271764507 -0.271764495 -0.271764495 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.95076, renormalised to 10.00000 total cpu time spent up to now is 3.5 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 = 3.0 total cpu time spent up to now is 3.5 secs total energy = -25.49941606 Ry Harris-Foulkes estimate = -25.47047576 Ry estimated scf accuracy < 0.00001415 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3.6 secs total energy = -25.49943468 Ry Harris-Foulkes estimate = -25.49943827 Ry estimated scf accuracy < 0.00000822 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.7 secs total energy = -25.49943486 Ry Harris-Foulkes estimate = -25.49943529 Ry estimated scf accuracy < 0.00000114 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.7 secs total energy = -25.49943480 Ry Harris-Foulkes estimate = -25.49943493 Ry estimated scf accuracy < 0.00000025 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 2.9 total cpu time spent up to now is 3.8 secs End of self-consistent calculation k = 0.0000-0.0000 0.1443 ( 531 PWs) bands (ev): -7.0793 1.8448 5.6696 5.6696 6.6007 10.0929 10.6241 10.6242 14.5523 k =-0.1403-0.2431 0.2405 ( 522 PWs) bands (ev): -6.0516 -0.8063 4.0610 5.7642 8.1050 8.3722 9.0617 11.9695 13.9926 k = 0.2807 0.4861-0.0481 ( 520 PWs) bands (ev): -4.5215 -3.1551 4.6567 4.8287 6.2884 9.4010 9.6859 10.5086 15.7442 k = 0.1403 0.2431 0.0481 ( 525 PWs) bands (ev): -6.5023 0.2452 4.7926 5.3837 6.7865 9.4778 10.3376 11.5369 13.5117 k =-0.2807-0.0000 0.3367 ( 519 PWs) bands (ev): -5.6716 -0.5643 3.0320 4.0892 5.3581 10.2820 12.0300 12.1162 13.7874 k = 0.1403 0.7292 0.0481 ( 510 PWs) bands (ev): -4.0816 -2.5207 1.9016 2.9074 6.2600 9.9663 12.5758 13.8253 14.0995 k = 0.0000 0.4861 0.1443 ( 521 PWs) bands (ev): -4.9557 -2.1401 2.8759 4.8217 6.2048 9.4635 11.2503 12.2881 13.7754 k = 0.5614 0.0000-0.2405 ( 510 PWs) bands (ev): -4.4147 -1.8320 1.8882 3.5571 4.1851 9.8867 13.0491 14.3533 15.0387 k = 0.0000 0.0000 0.4328 ( 522 PWs) bands (ev): -5.8540 -1.5186 5.8506 5.8506 7.0717 8.5219 8.5219 9.6514 15.8064 k = 0.4210 0.7292 0.1443 ( 520 PWs) bands (ev): -4.8268 -2.0487 2.1671 4.6856 5.9738 10.0966 10.4647 13.2780 15.2970 the Fermi energy is 8.1677 ev ! total energy = -25.49943486 Ry Harris-Foulkes estimate = -25.49943486 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.93129596 Ry hartree contribution = 1.17870479 Ry xc contribution = -6.31795917 Ry ewald contribution = -27.29155289 Ry smearing contrib. (-TS) = 0.00007645 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 0.00139570 atom 2 type 1 force = -0.00000000 0.00000000 -0.00139570 Total force = 0.001974 Total SCF correction = 0.000003 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.36 -0.00000006 -0.00000000 0.00000000 -0.01 -0.00 0.00 -0.00000000 -0.00000006 -0.00000000 -0.00 -0.01 -0.00 0.00000000 -0.00000000 0.00002780 0.00 -0.00 4.09 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -25.4993705209 Ry enthalpy new = -25.4994348609 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0034073691 bohr new conv_thr = 0.0000000064 Ry new unit-cell volume = 273.54534 a.u.^3 ( 40.53524 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593734386 0.000000000 0.866915186 -0.296867003 0.514189013 0.866915189 -0.296867003 -0.514189013 0.866915189 ATOMIC_POSITIONS (crystal) As 0.271951512 0.271951500 0.271951500 As -0.271951512 -0.271951500 -0.271951500 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00379, renormalised to 10.00000 total cpu time spent up to now is 3.9 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 = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 2.1 total cpu time spent up to now is 4.0 secs total energy = -25.49944583 Ry Harris-Foulkes estimate = -25.50167335 Ry estimated scf accuracy < 0.00000034 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.1 secs total energy = -25.49944596 Ry Harris-Foulkes estimate = -25.49944603 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.5 total cpu time spent up to now is 4.2 secs total energy = -25.49944598 Ry Harris-Foulkes estimate = -25.49944598 Ry estimated scf accuracy < 9.0E-09 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-11, avg # of iterations = 2.5 total cpu time spent up to now is 4.2 secs End of self-consistent calculation k = 0.0000-0.0000 0.1442 ( 531 PWs) bands (ev): -7.0863 1.8420 5.6612 5.6612 6.5973 10.0735 10.6162 10.6162 14.5564 k =-0.1404-0.2431 0.2403 ( 522 PWs) bands (ev): -6.0597 -0.8085 4.0525 5.7462 8.1006 8.3687 9.0734 11.9644 13.9845 k = 0.2807 0.4862-0.0481 ( 520 PWs) bands (ev): -4.5301 -3.1589 4.6494 4.8144 6.2871 9.3906 9.6944 10.5063 15.7360 k = 0.1404 0.2431 0.0481 ( 525 PWs) bands (ev): -6.5086 0.2389 4.7835 5.3789 6.7771 9.4818 10.3184 11.5356 13.5142 k =-0.2807-0.0000 0.3364 ( 519 PWs) bands (ev): -5.6815 -0.5658 3.0203 4.0833 5.3653 10.2652 12.0253 12.1119 13.7982 k = 0.1404 0.7293 0.0481 ( 510 PWs) bands (ev): -4.0931 -2.5249 1.8979 2.9044 6.2559 9.9668 12.5659 13.8144 14.0986 k = 0.0000 0.4862 0.1442 ( 521 PWs) bands (ev): -4.9626 -2.1467 2.8651 4.8246 6.1924 9.4682 11.2462 12.2767 13.7715 k = 0.5614 0.0000-0.2403 ( 510 PWs) bands (ev): -4.4230 -1.8441 1.8929 3.5507 4.1858 9.8686 13.0473 14.3623 15.0342 k = 0.0000 0.0000 0.4326 ( 522 PWs) bands (ev): -5.8677 -1.5132 5.8394 5.8394 7.0610 8.5255 8.5255 9.6566 15.7967 k = 0.4211 0.7293 0.1442 ( 520 PWs) bands (ev): -4.8438 -2.0417 2.1598 4.6765 5.9766 10.0998 10.4558 13.2681 15.2958 the Fermi energy is 8.1633 ev ! total energy = -25.49944598 Ry Harris-Foulkes estimate = -25.49944598 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.91965466 Ry hartree contribution = 1.18244407 Ry xc contribution = -6.31820696 Ry ewald contribution = -27.28341420 Ry smearing contrib. (-TS) = 0.00007645 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 0.00048903 atom 2 type 1 force = -0.00000000 0.00000000 -0.00048903 Total force = 0.000692 Total SCF correction = 0.000036 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.91 0.00000490 -0.00000000 -0.00000000 0.72 -0.00 -0.00 -0.00000000 0.00000490 0.00000000 -0.00 0.72 0.00 -0.00000000 0.00000000 0.00002918 -0.00 0.00 4.29 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -25.4994348609 Ry enthalpy new = -25.4994459783 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0037504320 bohr new conv_thr = 0.0000000011 Ry new unit-cell volume = 273.83828 a.u.^3 ( 40.57865 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593715742 -0.000000000 0.867898095 -0.296857682 0.514172867 0.867898098 -0.296857682 -0.514172867 0.867898098 ATOMIC_POSITIONS (crystal) As 0.272093399 0.272093387 0.272093387 As -0.272093399 -0.272093387 -0.272093387 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.01070, renormalised to 10.00000 total cpu time spent up to now is 4.4 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 = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.5 secs total energy = -25.49945467 Ry Harris-Foulkes estimate = -25.50573181 Ry estimated scf accuracy < 0.00000046 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4.6 secs total energy = -25.49945550 Ry Harris-Foulkes estimate = -25.49945572 Ry estimated scf accuracy < 0.00000058 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4.6 secs total energy = -25.49945546 Ry Harris-Foulkes estimate = -25.49945553 Ry estimated scf accuracy < 0.00000013 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.7 secs total energy = -25.49945548 Ry Harris-Foulkes estimate = -25.49945548 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4.7 secs End of self-consistent calculation k = 0.0000-0.0000 0.1440 ( 531 PWs) bands (ev): -7.0960 1.8250 5.6483 5.6483 6.5818 10.0468 10.5988 10.5988 14.5523 k =-0.1404-0.2431 0.2400 ( 522 PWs) bands (ev): -6.0712 -0.8189 4.0358 5.7242 8.0882 8.3537 9.0739 11.9455 13.9697 k = 0.2807 0.4862-0.0480 ( 520 PWs) bands (ev): -4.5425 -3.1683 4.6329 4.7962 6.2770 9.3700 9.6908 10.4870 15.7121 k = 0.1404 0.2431 0.0480 ( 525 PWs) bands (ev): -6.5179 0.2241 4.7703 5.3636 6.7577 9.4710 10.2921 11.5211 13.5048 k =-0.2807-0.0000 0.3361 ( 519 PWs) bands (ev): -5.6952 -0.5779 3.0044 4.0742 5.3629 10.2438 12.0091 12.0968 13.7959 k = 0.1404 0.7293 0.0480 ( 510 PWs) bands (ev): -4.1094 -2.5354 1.8903 2.8946 6.2423 9.9569 12.5490 13.7902 14.0829 k = 0.0000 0.4862 0.1440 ( 521 PWs) bands (ev): -4.9732 -2.1596 2.8503 4.8187 6.1698 9.4584 11.2292 12.2559 13.7577 k = 0.5614 0.0000-0.2400 ( 510 PWs) bands (ev): -4.4360 -1.8624 1.8903 3.5411 4.1775 9.8451 13.0305 14.3549 15.0118 k = 0.0000-0.0000 0.4321 ( 522 PWs) bands (ev): -5.8851 -1.5186 5.8246 5.8246 7.0448 8.5213 8.5213 9.6509 15.7759 k = 0.4211 0.7293 0.1440 ( 520 PWs) bands (ev): -4.8650 -2.0444 2.1492 4.6639 5.9719 10.0933 10.4379 13.2479 15.2823 the Fermi energy is 8.1509 ev ! total energy = -25.49945548 Ry Harris-Foulkes estimate = -25.49945548 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.90061087 Ry hartree contribution = 1.18697204 Ry xc contribution = -6.31753370 Ry ewald contribution = -27.26958114 Ry smearing contrib. (-TS) = 0.00007645 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 -0.00001565 atom 2 type 1 force = 0.00000000 -0.00000000 0.00001565 Total force = 0.000022 Total SCF correction = 0.000015 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.77 0.00000578 0.00000000 -0.00000000 0.85 0.00 -0.00 0.00000000 0.00000578 -0.00000000 0.00 0.85 -0.00 -0.00000000 -0.00000000 0.00002445 -0.00 -0.00 3.60 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -25.4994459783 Ry enthalpy new = -25.4994554792 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0056222850 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 274.28938 a.u.^3 ( 40.64549 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593700494 -0.000000000 0.869372458 -0.296850057 0.514159662 0.869372461 -0.296850057 -0.514159662 0.869372461 ATOMIC_POSITIONS (crystal) As 0.272214989 0.272214977 0.272214977 As -0.272214989 -0.272214977 -0.272214977 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.01645, renormalised to 10.00000 total cpu time spent up to now is 4.9 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 = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.4 total cpu time spent up to now is 5.0 secs total energy = -25.49946189 Ry Harris-Foulkes estimate = -25.50909192 Ry estimated scf accuracy < 0.00000091 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.1 secs total energy = -25.49946384 Ry Harris-Foulkes estimate = -25.49946431 Ry estimated scf accuracy < 0.00000125 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5.1 secs total energy = -25.49946379 Ry Harris-Foulkes estimate = -25.49946391 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5.2 secs total energy = -25.49946378 Ry Harris-Foulkes estimate = -25.49946381 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 2.6 total cpu time spent up to now is 5.2 secs total energy = -25.49946379 Ry Harris-Foulkes estimate = -25.49946379 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 1.5 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.1438 ( 531 PWs) bands (ev): -7.1086 1.7962 5.6318 5.6318 6.5561 10.0130 10.5737 10.5737 14.5429 k =-0.1404-0.2431 0.2396 ( 522 PWs) bands (ev): -6.0860 -0.8357 4.0112 5.6977 8.0700 8.3293 9.0671 11.9149 13.9495 k = 0.2807 0.4862-0.0479 ( 520 PWs) bands (ev): -4.5584 -3.1822 4.6078 4.7740 6.2602 9.3403 9.6784 10.4528 15.6736 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5299 0.2023 4.7539 5.3392 6.7290 9.4486 10.2586 11.4959 13.4862 k =-0.2807 0.0000 0.3355 ( 519 PWs) bands (ev): -5.7129 -0.5986 2.9841 4.0627 5.3537 10.2179 11.9842 12.0733 13.7848 k = 0.1404 0.7293 0.0479 ( 510 PWs) bands (ev): -4.1305 -2.5508 1.8795 2.8788 6.2207 9.9396 12.5263 13.7542 14.0551 k = 0.0000 0.4862 0.1438 ( 521 PWs) bands (ev): -4.9872 -2.1776 2.8316 4.8059 6.1371 9.4373 11.2019 12.2273 13.7357 k = 0.5615 0.0000-0.2396 ( 510 PWs) bands (ev): -4.4534 -1.8866 1.8825 3.5292 4.1619 9.8157 13.0016 14.3354 14.9744 k = 0.0000 0.0000 0.4313 ( 522 PWs) bands (ev): -5.9072 -1.5324 5.8069 5.8069 7.0251 8.5122 8.5122 9.6381 15.7452 k = 0.4211 0.7293 0.1438 ( 520 PWs) bands (ev): -4.8915 -2.0542 2.1358 4.6484 5.9621 10.0801 10.4132 13.2195 15.2589 the Fermi energy is 8.1326 ev ! total energy = -25.49946379 Ry Harris-Foulkes estimate = -25.49946379 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.87456826 Ry hartree contribution = 1.19252137 Ry xc contribution = -6.31617112 Ry ewald contribution = -27.25045874 Ry smearing contrib. (-TS) = 0.00007645 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 -0.00027060 atom 2 type 1 force = 0.00000000 0.00000000 0.00027060 Total force = 0.000383 Total SCF correction = 0.000017 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.11 0.00000426 -0.00000000 -0.00000000 0.63 -0.00 -0.00 -0.00000000 0.00000426 0.00000000 -0.00 0.63 0.00 -0.00000000 0.00000000 0.00001411 -0.00 0.00 2.08 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -25.4994554792 Ry enthalpy new = -25.4994637914 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0055664058 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 274.73647 a.u.^3 ( 40.71174 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593685521 -0.000000000 0.870833445 -0.296842571 0.514146695 0.870833447 -0.296842571 -0.514146695 0.870833447 ATOMIC_POSITIONS (crystal) As 0.272274708 0.272274696 0.272274696 As -0.272274708 -0.272274696 -0.272274696 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.01627, renormalised to 10.00000 total cpu time spent up to now is 5.5 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 = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -25.49946516 Ry Harris-Foulkes estimate = -25.50897545 Ry estimated scf accuracy < 0.00000084 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.6 secs total energy = -25.49946707 Ry Harris-Foulkes estimate = -25.49946750 Ry estimated scf accuracy < 0.00000116 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5.7 secs total energy = -25.49946703 Ry Harris-Foulkes estimate = -25.49946712 Ry estimated scf accuracy < 0.00000027 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5.8 secs total energy = -25.49946700 Ry Harris-Foulkes estimate = -25.49946704 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-10, avg # of iterations = 2.5 total cpu time spent up to now is 5.8 secs total energy = -25.49946702 Ry Harris-Foulkes estimate = -25.49946702 Ry estimated scf accuracy < 1.9E-09 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.8 total cpu time spent up to now is 5.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.1435 ( 531 PWs) bands (ev): -7.1196 1.7659 5.6180 5.6180 6.5293 9.9840 10.5498 10.5498 14.5319 k =-0.1404-0.2431 0.2392 ( 522 PWs) bands (ev): -6.0990 -0.8527 3.9875 5.6762 8.0526 8.3043 9.0560 11.8836 13.9313 k = 0.2807 0.4862-0.0478 ( 520 PWs) bands (ev): -4.5722 -3.1956 4.5829 4.7557 6.2427 9.3122 9.6620 10.4158 15.6341 k = 0.1404 0.2431 0.0478 ( 525 PWs) bands (ev): -6.5404 0.1813 4.7400 5.3142 6.7012 9.4226 10.2299 11.4690 13.4652 k =-0.2807 0.0000 0.3349 ( 519 PWs) bands (ev): -5.7284 -0.6204 2.9667 4.0533 5.3413 10.1968 11.9596 12.0499 13.7692 k = 0.1404 0.7294 0.0478 ( 510 PWs) bands (ev): -4.1491 -2.5656 1.8694 2.8626 6.1988 9.9211 12.5060 13.7195 14.0253 k = 0.0000 0.4862 0.1435 ( 521 PWs) bands (ev): -4.9996 -2.1943 2.8155 4.7911 6.1059 9.4122 11.1741 12.2011 13.7137 k = 0.5615 0.0000-0.2392 ( 510 PWs) bands (ev): -4.4690 -1.9082 1.8722 3.5194 4.1446 9.7908 12.9709 14.3109 14.9354 k = 0.0000 0.0000 0.4306 ( 522 PWs) bands (ev): -5.9261 -1.5496 5.7926 5.7926 7.0089 8.5016 8.5016 9.6229 15.7156 k = 0.4211 0.7294 0.1435 ( 520 PWs) bands (ev): -4.9139 -2.0674 2.1244 4.6357 5.9510 10.0652 10.3907 13.1932 15.2339 the Fermi energy is 8.1152 ev ! total energy = -25.49946702 Ry Harris-Foulkes estimate = -25.49946702 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.85079404 Ry hartree contribution = 1.19716323 Ry xc contribution = -6.31462782 Ry ewald contribution = -27.23287292 Ry smearing contrib. (-TS) = 0.00007644 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 -0.00018966 atom 2 type 1 force = 0.00000000 0.00000000 0.00018966 Total force = 0.000268 Total SCF correction = 0.000017 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.21 0.00000116 -0.00000000 -0.00000000 0.17 -0.00 -0.00 -0.00000000 0.00000116 0.00000000 -0.00 0.17 0.00 -0.00000000 0.00000000 0.00000199 -0.00 0.00 0.29 number of scf cycles = 11 number of bfgs steps = 10 enthalpy old = -25.4994637914 Ry enthalpy new = -25.4994670164 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0004346788 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 274.77212 a.u.^3 ( 40.71703 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593685121 -0.000000000 0.870947631 -0.296842371 0.514146348 0.870947634 -0.296842371 -0.514146348 0.870947634 ATOMIC_POSITIONS (crystal) As 0.272257059 0.272257047 0.272257047 As -0.272257059 -0.272257047 -0.272257047 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00130, renormalised to 10.00000 total cpu time spent up to now is 6.2 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 = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.6 total cpu time spent up to now is 6.3 secs total energy = -25.49946713 Ry Harris-Foulkes estimate = -25.50022515 Ry estimated scf accuracy < 8.6E-09 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6.4 secs total energy = -25.49946714 Ry Harris-Foulkes estimate = -25.49946714 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 6.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1435 ( 531 PWs) bands (ev): -7.1200 1.7627 5.6176 5.6176 6.5266 9.9832 10.5481 10.5482 14.5303 k =-0.1404-0.2431 0.2392 ( 522 PWs) bands (ev): -6.0995 -0.8543 3.9858 5.6761 8.0513 8.3020 9.0533 11.8806 13.9305 k = 0.2807 0.4862-0.0478 ( 520 PWs) bands (ev): -4.5727 -3.1966 4.5809 4.7555 6.2410 9.3104 9.6591 10.4116 15.6304 k = 0.1404 0.2431 0.0478 ( 525 PWs) bands (ev): -6.5408 0.1798 4.7397 5.3119 6.6991 9.4191 10.2291 11.4660 13.4625 k =-0.2807 0.0000 0.3349 ( 519 PWs) bands (ev): -5.7289 -0.6228 2.9661 4.0531 5.3390 10.1966 11.9576 12.0479 13.7662 k = 0.1404 0.7294 0.0478 ( 510 PWs) bands (ev): -4.1498 -2.5668 1.8688 2.8611 6.1968 9.9191 12.5051 13.7169 14.0220 k = 0.0000 0.4862 0.1435 ( 521 PWs) bands (ev): -5.0002 -2.1953 2.8151 4.7891 6.1038 9.4087 11.1714 12.1997 13.7118 k = 0.5615 0.0000-0.2392 ( 510 PWs) bands (ev): -4.4697 -1.9091 1.8704 3.5193 4.1425 9.7903 12.9676 14.3070 14.9314 k = 0.0000 0.0000 0.4306 ( 522 PWs) bands (ev): -5.9266 -1.5524 5.7926 5.7926 7.0088 8.5001 8.5001 9.6208 15.7135 k = 0.4211 0.7294 0.1435 ( 520 PWs) bands (ev): -4.9144 -2.0698 2.1241 4.6355 5.9495 10.0632 10.3895 13.1916 15.2312 the Fermi energy is 8.1140 ev ! total energy = -25.49946714 Ry Harris-Foulkes estimate = -25.49946714 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.84964540 Ry hartree contribution = 1.19722925 Ry xc contribution = -6.31443859 Ry ewald contribution = -27.23197964 Ry smearing contrib. (-TS) = 0.00007644 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 -0.00005862 atom 2 type 1 force = 0.00000000 0.00000000 0.00005862 Total force = 0.000083 Total SCF correction = 0.000010 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000043 -0.00000000 -0.00000000 0.06 -0.00 -0.00 -0.00000000 0.00000043 0.00000000 -0.00 0.06 0.00 -0.00000000 0.00000000 0.00000058 -0.00 0.00 0.09 bfgs converged in 12 scf cycles and 11 bfgs steps (criteria: energy < 1.0E-05, force < 1.0E-04, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -25.4994671418 Ry Begin final coordinates new unit-cell volume = 274.77212 a.u.^3 ( 40.71703 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593685121 -0.000000000 0.870947631 -0.296842371 0.514146348 0.870947634 -0.296842371 -0.514146348 0.870947634 ATOMIC_POSITIONS (crystal) As 0.272257059 0.272257047 0.272257047 As -0.272257059 -0.272257047 -0.272257047 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 185 185 60 2337 2337 446 Max 186 186 61 2338 2338 447 Sum 371 371 121 4675 4675 893 bravais-lattice index = 0 lattice parameter (alat) = 7.0103 a.u. unit-cell volume = 274.7721 (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) = ( 0.593685 -0.000000 0.870948 ) a(2) = ( -0.296842 0.514146 0.870948 ) a(3) = ( -0.296842 -0.514146 0.870948 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.122930 -0.000000 0.382725 ) b(2) = ( -0.561465 0.972486 0.382725 ) b(3) = ( -0.561465 -0.972486 0.382725 ) 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 0.7113649 ) 2 As tau( 2) = ( -0.0000001 0.0000000 -0.7113649 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1435218), wk = 0.0625000 k( 2) = ( -0.1403662 -0.2431214 0.2392031), wk = 0.1875000 k( 3) = ( 0.2807325 0.4862429 -0.0478407), wk = 0.1875000 k( 4) = ( 0.1403662 0.2431214 0.0478406), wk = 0.1875000 k( 5) = ( -0.2807325 0.0000000 0.3348843), wk = 0.1875000 k( 6) = ( 0.1403662 0.7293643 0.0478406), wk = 0.3750000 k( 7) = ( 0.0000000 0.4862429 0.1435218), wk = 0.3750000 k( 8) = ( 0.5614650 0.0000000 -0.2392031), wk = 0.1875000 k( 9) = ( 0.0000000 0.0000000 0.4305655), wk = 0.0625000 k( 10) = ( 0.4210987 0.7293643 0.1435218), wk = 0.1875000 Dense grid: 4675 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 2.08Mb Estimated total allocated dynamical RAM > 4.17Mb 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 6.8 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 = 11.1 total cpu time spent up to now is 7.1 secs total energy = -25.50068169 Ry Harris-Foulkes estimate = -25.50280761 Ry estimated scf accuracy < 0.01040035 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.1 secs total energy = -25.50080524 Ry Harris-Foulkes estimate = -25.50099151 Ry estimated scf accuracy < 0.00082266 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.2 secs total energy = -25.50084094 Ry Harris-Foulkes estimate = -25.50086041 Ry estimated scf accuracy < 0.00003689 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 2.1 total cpu time spent up to now is 7.3 secs total energy = -25.50085018 Ry Harris-Foulkes estimate = -25.50085022 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.2 total cpu time spent up to now is 7.4 secs total energy = -25.50085030 Ry Harris-Foulkes estimate = -25.50085030 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.2 total cpu time spent up to now is 7.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1435 ( 567 PWs) bands (ev): -7.1197 1.7623 5.6174 5.6174 6.5241 9.9823 10.5476 10.5476 14.5301 k =-0.1404-0.2431 0.2392 ( 579 PWs) bands (ev): -6.0997 -0.8551 3.9849 5.6754 8.0488 8.2988 9.0528 11.8793 13.9293 k = 0.2807 0.4862-0.0478 ( 582 PWs) bands (ev): -4.5731 -3.1971 4.5793 4.7544 6.2384 9.3084 9.6580 10.4097 15.6293 k = 0.1404 0.2431 0.0478 ( 581 PWs) bands (ev): -6.5408 0.1781 4.7389 5.3105 6.6970 9.4175 10.2277 11.4650 13.4618 k =-0.2807 0.0000 0.3349 ( 579 PWs) bands (ev): -5.7293 -0.6238 2.9653 4.0521 5.3378 10.1952 11.9549 12.0456 13.7636 k = 0.1404 0.7294 0.0478 ( 579 PWs) bands (ev): -4.1504 -2.5677 1.8677 2.8599 6.1949 9.9170 12.5032 13.7126 14.0184 k = 0.0000 0.4862 0.1435 ( 574 PWs) bands (ev): -5.0004 -2.1954 2.8143 4.7880 6.1021 9.4073 11.1691 12.1977 13.7103 k = 0.5615 0.0000-0.2392 ( 585 PWs) bands (ev): -4.4705 -1.9106 1.8691 3.5181 4.1407 9.7886 12.9650 14.3028 14.9256 k = 0.0000 0.0000 0.4306 ( 592 PWs) bands (ev): -5.9271 -1.5533 5.7910 5.7910 7.0052 8.4994 8.4994 9.6156 15.7102 k = 0.4211 0.7294 0.1435 ( 583 PWs) bands (ev): -4.9148 -2.0712 2.1231 4.6345 5.9481 10.0620 10.3867 13.1878 15.2303 the Fermi energy is 8.1114 ev ! total energy = -25.50085031 Ry Harris-Foulkes estimate = -25.50085031 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.84794426 Ry hartree contribution = 1.19788936 Ry xc contribution = -6.31478085 Ry ewald contribution = -27.23197952 Ry smearing contrib. (-TS) = 0.00007644 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 -0.00005381 atom 2 type 1 force = 0.00000000 0.00000000 0.00005381 Total force = 0.000076 Total SCF correction = 0.000012 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.06 -0.00000207 -0.00000000 0.00000000 -0.30 -0.00 0.00 -0.00000000 -0.00000207 -0.00000000 -0.00 -0.30 -0.00 0.00000000 -0.00000000 0.00000288 0.00 -0.00 0.42 Writing output data file pwscf.save init_run : 0.18s CPU 0.19s WALL ( 2 calls) electrons : 4.98s CPU 5.05s WALL ( 13 calls) update_pot : 0.72s CPU 0.71s WALL ( 11 calls) forces : 0.32s CPU 0.33s WALL ( 13 calls) stress : 0.67s CPU 0.68s WALL ( 13 calls) Called by init_run: wfcinit : 0.04s CPU 0.05s WALL ( 2 calls) potinit : 0.04s CPU 0.04s WALL ( 2 calls) Called by electrons: c_bands : 4.23s CPU 4.28s WALL ( 78 calls) sum_band : 0.64s CPU 0.66s WALL ( 78 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 85 calls) mix_rho : 0.02s CPU 0.02s WALL ( 78 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 1840 calls) cegterg : 4.16s CPU 4.20s WALL ( 780 calls) Called by sum_band: Called by *egterg: h_psi : 3.23s CPU 3.26s WALL ( 2565 calls) g_psi : 0.01s CPU 0.01s WALL ( 1765 calls) cdiaghg : 0.32s CPU 0.34s WALL ( 2375 calls) Called by h_psi: h_psi:pot : 3.22s CPU 3.25s WALL ( 2565 calls) h_psi:calbec : 0.09s CPU 0.09s WALL ( 2565 calls) vloc_psi : 3.06s CPU 3.08s WALL ( 2565 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 2565 calls) General routines calbec : 0.12s CPU 0.13s WALL ( 3215 calls) fft : 0.06s CPU 0.06s WALL ( 415 calls) fftw : 3.37s CPU 3.37s WALL ( 44052 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.66s CPU 0.59s WALL ( 44467 calls) PWSCF : 7.51s CPU 7.61s WALL This run was terminated on: 16: 4:37 9Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=