Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 0:47 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 Serial multi-threaded version, running on 4 processor cores Reading input from vc-relax3.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 349 349 121 4159 4159 833 bravais-lattice index = 14 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)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.495175 0.868793 0.000000 ) a(3) = ( 0.495175 0.287729 0.819765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.569957 -0.403996 ) b(2) = ( 0.000000 1.151022 -0.403996 ) b(3) = ( 0.000000 0.000000 1.219862 ) PseudoPot. # 1 for As read from file: /home/fs395/scratch/QE/espresso/test-suite/..//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) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 ) 2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 ) number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000 k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000 k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000 k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000 k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000 k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000 k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000 k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000 k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000 k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000 k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000 k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000 k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000 k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000 k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000 k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000 k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000 k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000 k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000 k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000 k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000 k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000 k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000 k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000 k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000 k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000 k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000 k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000 k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000 k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000 k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000 k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 5.35MB 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 0.3 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 = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.5 total cpu time spent up to now is 1.2 secs total energy = -25.43995377 Ry Harris-Foulkes estimate = -25.44370976 Ry estimated scf accuracy < 0.01555766 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 1.5 secs total energy = -25.44008188 Ry Harris-Foulkes estimate = -25.44026393 Ry estimated scf accuracy < 0.00088611 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1.9 secs total energy = -25.44011454 Ry Harris-Foulkes estimate = -25.44011592 Ry estimated scf accuracy < 0.00000522 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.1 total cpu time spent up to now is 2.3 secs total energy = -25.44012210 Ry Harris-Foulkes estimate = -25.44012241 Ry estimated scf accuracy < 0.00000067 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 1.4 total cpu time spent up to now is 2.7 secs End of self-consistent calculation k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev): -6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7602 16.5645 k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev): -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 15.7170 k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev): -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 17.7263 k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev): -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 15.3511 k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev): -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 15.7167 k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev): -5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 16.9045 k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev): -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 17.7263 k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 18.4776 k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev): -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 15.3511 k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev): -6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612 15.3511 k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev): -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 15.7167 k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev): -5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 16.9045 k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev): -5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746 16.9045 k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev): -5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191 17.3944 k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev): -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 17.7700 k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 18.4776 k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev): -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 17.7701 k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev): -4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 17.7700 k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0962 k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151 18.4776 k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202 17.3489 k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev): -4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261 17.7262 the Fermi energy is 10.0033 ev ! total energy = -25.44012218 Ry Harris-Foulkes estimate = -25.44012218 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = 7.72810281 Ry hartree contribution = 1.22165926 Ry xc contribution = -6.50440081 Ry ewald contribution = -27.88552884 Ry smearing contrib. (-TS) = 0.00004540 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.10311786 -0.05991789 -0.04247081 atom 2 type 1 force = 0.10311786 0.05991789 0.04247081 Total force = 0.179038 Total SCF correction = 0.000023 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 217.52 0.00123597 -0.00028343 -0.00020091 181.82 -41.69 -29.55 -0.00028343 0.00155904 -0.00011672 -41.69 229.34 -17.17 -0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -25.4401221801 Ry new trust radius = 0.1298066934 bohr new conv_thr = 0.0000001000 Ry new unit-cell volume = 273.57162 a.u.^3 ( 40.53913 Ang^3 ) density = 6.13602 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.030899271 -0.007085701 -0.005022645 0.504319227 0.899146860 -0.005022223 0.504319091 0.293042380 0.850068704 ATOMIC_POSITIONS (crystal) As 0.282619597 0.282619664 0.282619694 As -0.282619597 -0.282619664 -0.282619694 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 11.03081, renormalised to 10.00000 total cpu time spent up to now is 3.1 secs per-process dynamical memory: 5.3 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 3.9 secs total energy = -25.47727525 Ry Harris-Foulkes estimate = -26.08205941 Ry estimated scf accuracy < 0.00507645 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 4.5 secs total energy = -25.48675494 Ry Harris-Foulkes estimate = -25.48847059 Ry estimated scf accuracy < 0.00433268 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 4.9 secs total energy = -25.48659023 Ry Harris-Foulkes estimate = -25.48693967 Ry estimated scf accuracy < 0.00097346 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 5.2 secs total energy = -25.48649345 Ry Harris-Foulkes estimate = -25.48663390 Ry estimated scf accuracy < 0.00026426 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 2.6 total cpu time spent up to now is 5.6 secs total energy = -25.48654700 Ry Harris-Foulkes estimate = -25.48654775 Ry estimated scf accuracy < 0.00000253 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 2.1 total cpu time spent up to now is 6.0 secs total energy = -25.48654747 Ry Harris-Foulkes estimate = -25.48654789 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 6.4 secs total energy = -25.48654755 Ry Harris-Foulkes estimate = -25.48654760 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 6.7 secs End of self-consistent calculation k = 0.1220 0.0709 0.0502 ( 531 PWs) bands (ev): -7.2733 2.2873 5.0421 5.0421 6.9073 9.5374 10.3838 10.3838 14.6605 k = 0.1234 0.0717 0.3432 ( 522 PWs) bands (ev): -6.2826 -0.8518 4.3354 4.9762 7.6868 8.5620 9.6230 11.9332 13.9340 k = 0.1191 0.0692-0.5357 ( 520 PWs) bands (ev): -4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361 16.1379 k = 0.1206 0.0700-0.2427 ( 525 PWs) bands (ev): -6.7202 0.0196 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484 13.8704 k = 0.1234 0.3476-0.0460 ( 522 PWs) bands (ev): -6.2826 -0.8518 4.3354 4.9762 7.6868 8.5620 9.6229 11.9332 13.9340 k = 0.1249 0.3484 0.2470 ( 519 PWs) bands (ev): -5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516 14.3967 k = 0.1206 0.3459-0.6319 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.1220 0.3467-0.3390 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.1191-0.4825 0.2427 ( 520 PWs) bands (ev): -4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361 16.1379 k = 0.1206-0.4817 0.5357 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.1163-0.4842-0.3432 ( 510 PWs) bands (ev): -4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149 15.5051 k = 0.1177-0.4834-0.0502 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.1206-0.2058 0.1465 ( 525 PWs) bands (ev): -6.7202 0.0195 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484 13.8704 k = 0.1220-0.2050 0.4394 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.1177-0.2075-0.4394 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.1191-0.2067-0.1465 ( 525 PWs) bands (ev): -6.7202 0.0195 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484 13.8704 k = 0.3631-0.0649-0.0460 ( 522 PWs) bands (ev): -6.2826 -0.8518 4.3354 4.9763 7.6868 8.5620 9.6230 11.9332 13.9340 k = 0.3645-0.0641 0.2470 ( 519 PWs) bands (ev): -5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516 14.3967 k = 0.3602-0.0666-0.6319 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.3617-0.0657-0.3390 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.3645 0.2118-0.1422 ( 519 PWs) bands (ev): -5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516 14.3967 k = 0.3660 0.2126 0.1507 ( 522 PWs) bands (ev): -6.1284 -0.6892 5.0548 5.0548 5.9420 8.4861 8.4861 9.8240 15.7279 k = 0.3617 0.2101-0.7281 ( 520 PWs) bands (ev): -5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571 15.7098 k = 0.3631 0.2110-0.4352 ( 510 PWs) bands (ev): -4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149 15.5051 k = 0.3602-0.6183 0.1465 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.3617-0.6175 0.4394 ( 520 PWs) bands (ev): -5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571 15.7098 k = 0.3574-0.6200-0.4394 ( 520 PWs) bands (ev): -5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571 15.7098 k = 0.3588-0.6191-0.1465 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.3617-0.3416 0.0502 ( 521 PWs) bands (ev): -5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033 14.0433 k = 0.3631-0.3408 0.3432 ( 510 PWs) bands (ev): -4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149 15.5051 k = 0.3588-0.3433-0.5357 ( 510 PWs) bands (ev): -4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562 14.8126 k = 0.3602-0.3424-0.2427 ( 520 PWs) bands (ev): -4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361 16.1379 the Fermi energy is 8.1328 ev ! total energy = -25.48654757 Ry Harris-Foulkes estimate = -25.48654757 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.69355017 Ry hartree contribution = 1.27336472 Ry xc contribution = -6.33967576 Ry ewald contribution = -27.11378670 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 = -0.04624038 -0.02686857 -0.01904509 atom 2 type 1 force = 0.04624038 0.02686857 0.01904509 Total force = 0.080285 Total SCF correction = 0.000004 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 35.32 0.00033049 0.00010557 0.00007483 48.62 15.53 11.01 0.00010557 0.00021015 0.00004348 15.53 30.91 6.40 0.00007483 0.00004348 0.00017963 11.01 6.40 26.42 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -25.4401221801 Ry enthalpy new = -25.4865475678 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0913060135 bohr new conv_thr = 0.0000000462 Ry new unit-cell volume = 282.73636 a.u.^3 ( 41.89720 Ang^3 ) density = 5.93712 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.045376594 -0.003520943 -0.002495805 0.514585070 0.909959438 -0.002495489 0.514584993 0.299007418 0.859434314 ATOMIC_POSITIONS (crystal) As 0.277418037 0.277418141 0.277418125 As -0.277418037 -0.277418141 -0.277418125 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.32413, renormalised to 10.00000 total cpu time spent up to now is 7.2 secs per-process dynamical memory: 5.3 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 total cpu time spent up to now is 7.9 secs total energy = -25.49422734 Ry Harris-Foulkes estimate = -25.67905797 Ry estimated scf accuracy < 0.00063199 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-06, avg # of iterations = 3.0 total cpu time spent up to now is 8.5 secs total energy = -25.49507507 Ry Harris-Foulkes estimate = -25.49521539 Ry estimated scf accuracy < 0.00033439 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8.8 secs total energy = -25.49506648 Ry Harris-Foulkes estimate = -25.49509270 Ry estimated scf accuracy < 0.00005700 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 9.1 secs total energy = -25.49506926 Ry Harris-Foulkes estimate = -25.49507156 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 9.6 secs total energy = -25.49507173 Ry Harris-Foulkes estimate = -25.49507174 Ry estimated scf accuracy < 0.00000020 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs total energy = -25.49507166 Ry Harris-Foulkes estimate = -25.49507173 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs End of self-consistent calculation k = 0.1199 0.0697 0.0494 ( 531 PWs) bands (ev): -7.3120 1.5346 4.9268 4.9268 6.3965 9.2615 10.0277 10.0277 14.0906 k = 0.1206 0.0701 0.3397 ( 522 PWs) bands (ev): -6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917 13.4176 k = 0.1185 0.0689-0.5313 ( 520 PWs) bands (ev): -4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943 15.7178 k = 0.1192 0.0693-0.2409 ( 525 PWs) bands (ev): -6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6077 11.2554 13.3170 k = 0.1206 0.3438-0.0464 ( 522 PWs) bands (ev): -6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917 13.4176 k = 0.1213 0.3442 0.2440 ( 519 PWs) bands (ev): -5.9695 -0.8527 2.6375 3.4341 5.2734 9.3151 11.1840 11.4541 13.5083 k = 0.1192 0.3430-0.6270 ( 510 PWs) bands (ev): -4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743 13.9166 k = 0.1199 0.3434-0.3367 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.1185-0.4785 0.2409 ( 520 PWs) bands (ev): -4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943 15.7178 k = 0.1192-0.4781 0.5313 ( 510 PWs) bands (ev): -4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743 13.9166 k = 0.1171-0.4793-0.3397 ( 510 PWs) bands (ev): -4.7993 -2.3500 1.8768 2.9433 4.1365 9.2129 12.7072 14.1850 14.5602 k = 0.1178-0.4789-0.0494 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.1192-0.2044 0.1452 ( 525 PWs) bands (ev): -6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6077 11.2554 13.3170 k = 0.1199-0.2040 0.4355 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.1178-0.2052-0.4355 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.1185-0.2048-0.1452 ( 525 PWs) bands (ev): -6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6078 11.2554 13.3170 k = 0.3584-0.0654-0.0464 ( 522 PWs) bands (ev): -6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917 13.4176 k = 0.3591-0.0650 0.2440 ( 519 PWs) bands (ev): -5.9695 -0.8527 2.6375 3.4340 5.2734 9.3151 11.1840 11.4541 13.5083 k = 0.3570-0.0662-0.6270 ( 510 PWs) bands (ev): -4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7777 13.1743 13.9166 k = 0.3577-0.0658-0.3367 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.3591 0.2087-0.1422 ( 519 PWs) bands (ev): -5.9695 -0.8527 2.6375 3.4340 5.2734 9.3151 11.1840 11.4541 13.5083 k = 0.3598 0.2091 0.1482 ( 522 PWs) bands (ev): -6.1415 -1.3821 5.0158 5.0158 5.8699 8.0221 8.0221 9.0996 15.2884 k = 0.3577 0.2078-0.7228 ( 520 PWs) bands (ev): -5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593 15.0534 k = 0.3584 0.2082-0.4325 ( 510 PWs) bands (ev): -4.7992 -2.3500 1.8768 2.9432 4.1365 9.2129 12.7072 14.1850 14.5602 k = 0.3570-0.6136 0.1452 ( 510 PWs) bands (ev): -4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7777 13.1743 13.9166 k = 0.3577-0.6132 0.4355 ( 520 PWs) bands (ev): -5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593 15.0534 k = 0.3556-0.6144-0.4355 ( 520 PWs) bands (ev): -5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593 15.0534 k = 0.3563-0.6140-0.1452 ( 510 PWs) bands (ev): -4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743 13.9166 k = 0.3577-0.3395 0.0494 ( 521 PWs) bands (ev): -5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918 13.4035 k = 0.3584-0.3391 0.3397 ( 510 PWs) bands (ev): -4.7992 -2.3500 1.8768 2.9432 4.1365 9.2129 12.7072 14.1850 14.5602 k = 0.3563-0.3403-0.5313 ( 510 PWs) bands (ev): -4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743 13.9166 k = 0.3570-0.3399-0.2409 ( 520 PWs) bands (ev): -4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943 15.7178 the Fermi energy is 7.8862 ev ! total energy = -25.49507167 Ry Harris-Foulkes estimate = -25.49507167 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.44004222 Ry hartree contribution = 1.27027594 Ry xc contribution = -6.28728564 Ry ewald contribution = -26.91813856 Ry smearing contrib. (-TS) = 0.00003437 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01838108 -0.01068067 -0.00757067 atom 2 type 1 force = 0.01838108 0.01068067 0.00757067 Total force = 0.031914 Total SCF correction = 0.000037 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -12.12 0.00004415 0.00014779 0.00010476 6.49 21.74 15.41 0.00014779 -0.00012432 0.00006087 21.74 -18.29 8.95 0.00010476 0.00006087 -0.00016705 15.41 8.95 -24.57 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -25.4865475678 Ry enthalpy new = -25.4950716705 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0616000937 bohr new conv_thr = 0.0000000184 Ry new unit-cell volume = 283.67505 a.u.^3 ( 42.03631 Ang^3 ) density = 5.91747 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.051831532 0.002668113 0.001891141 0.523158405 0.912502787 0.001891418 0.523158348 0.303989058 0.860381276 ATOMIC_POSITIONS (crystal) As 0.273968016 0.273968105 0.273968080 As -0.273968016 -0.273968105 -0.273968080 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.03309, renormalised to 10.00000 total cpu time spent up to now is 10.7 secs per-process dynamical memory: 5.3 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 11.5 secs total energy = -25.49754330 Ry Harris-Foulkes estimate = -25.51648988 Ry estimated scf accuracy < 0.00016874 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -25.49757789 Ry Harris-Foulkes estimate = -25.49757893 Ry estimated scf accuracy < 0.00000406 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 2.3 total cpu time spent up to now is 12.3 secs total energy = -25.49757886 Ry Harris-Foulkes estimate = -25.49757879 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 12.6 secs End of self-consistent calculation k = 0.1186 0.0689 0.0488 ( 531 PWs) bands (ev): -7.2670 1.3559 5.0694 5.0694 6.2450 9.3990 10.0422 10.0422 14.0059 k = 0.1181 0.0686 0.3398 ( 522 PWs) bands (ev): -6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323 13.3998 k = 0.1196 0.0695-0.5331 ( 520 PWs) bands (ev): -4.8661 -3.4968 4.3212 4.4601 5.8101 8.8097 9.3169 10.3184 15.5502 k = 0.1191 0.0692-0.2422 ( 525 PWs) bands (ev): -6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732 13.1422 k = 0.1181 0.3434-0.0478 ( 522 PWs) bands (ev): -6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323 13.3998 k = 0.1175 0.3431 0.2432 ( 519 PWs) bands (ev): -5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362 13.2468 k = 0.1191 0.3440-0.6298 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420 13.6456 k = 0.1186 0.3437-0.3388 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.1196-0.4800 0.2422 ( 520 PWs) bands (ev): -4.8661 -3.4968 4.3212 4.4601 5.8101 8.8097 9.3169 10.3184 15.5502 k = 0.1191-0.4803 0.5331 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420 13.6456 k = 0.1207-0.4794-0.3398 ( 510 PWs) bands (ev): -4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624 14.3743 k = 0.1201-0.4797-0.0488 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.1191-0.2056 0.1455 ( 525 PWs) bands (ev): -6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732 13.1422 k = 0.1186-0.2059 0.4365 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.1201-0.2050-0.4365 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.1196-0.2053-0.1455 ( 525 PWs) bands (ev): -6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732 13.1422 k = 0.3568-0.0675-0.0478 ( 522 PWs) bands (ev): -6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323 13.3998 k = 0.3563-0.0678 0.2432 ( 519 PWs) bands (ev): -5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362 13.2468 k = 0.3578-0.0669-0.6298 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420 13.6456 k = 0.3573-0.0672-0.3388 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.3563 0.2070-0.1445 ( 519 PWs) bands (ev): -5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362 13.2468 k = 0.3557 0.2067 0.1465 ( 522 PWs) bands (ev): -6.0672 -1.6674 5.2136 5.2136 6.1482 7.9713 7.9713 8.9702 15.2676 k = 0.3573 0.2076-0.7265 ( 520 PWs) bands (ev): -5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409 14.8893 k = 0.3568 0.2073-0.4355 ( 510 PWs) bands (ev): -4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624 14.3743 k = 0.3578-0.6164 0.1455 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420 13.6456 k = 0.3573-0.6167 0.4365 ( 520 PWs) bands (ev): -5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409 14.8893 k = 0.3589-0.6158-0.4365 ( 520 PWs) bands (ev): -5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409 14.8893 k = 0.3583-0.6161-0.1455 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3074 11.8964 13.1420 13.6456 k = 0.3573-0.3419 0.0488 ( 521 PWs) bands (ev): -5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125 13.2865 k = 0.3568-0.3422 0.3398 ( 510 PWs) bands (ev): -4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624 14.3743 k = 0.3583-0.3413-0.5331 ( 510 PWs) bands (ev): -4.4242 -2.9374 1.6187 2.7135 5.8803 9.3074 11.8964 13.1420 13.6456 k = 0.3578-0.3416-0.2422 ( 520 PWs) bands (ev): -4.8661 -3.4968 4.3212 4.4601 5.8101 8.8098 9.3169 10.3184 15.5502 the Fermi energy is 7.7678 ev ! total energy = -25.49757888 Ry Harris-Foulkes estimate = -25.49757888 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.47652864 Ry hartree contribution = 1.24412503 Ry xc contribution = -6.27585032 Ry ewald contribution = -26.94240955 Ry smearing contrib. (-TS) = 0.00002732 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00301101 -0.00174968 -0.00124018 atom 2 type 1 force = 0.00301101 0.00174968 0.00124018 Total force = 0.005228 Total SCF correction = 0.000049 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -24.62 -0.00006848 0.00011545 0.00008183 -10.07 16.98 12.04 0.00011545 -0.00020008 0.00004755 16.98 -29.43 6.99 0.00008183 0.00004755 -0.00023346 12.04 6.99 -34.34 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -25.4950716705 Ry enthalpy new = -25.4975788764 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0331156891 bohr new conv_thr = 0.0000000030 Ry new unit-cell volume = 280.14009 a.u.^3 ( 41.51248 Ang^3 ) density = 5.99214 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.052821713 0.008877209 0.006292278 0.529043139 0.910288488 0.006292512 0.529043092 0.307408443 0.856834348 ATOMIC_POSITIONS (crystal) As 0.272134189 0.272134247 0.272134227 As -0.272134189 -0.272134247 -0.272134227 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.87382, renormalised to 10.00000 total cpu time spent up to now is 13.1 secs per-process dynamical memory: 5.3 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 13.8 secs total energy = -25.49862565 Ry Harris-Foulkes estimate = -25.42597387 Ry estimated scf accuracy < 0.00015851 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.6 total cpu time spent up to now is 14.3 secs total energy = -25.49878641 Ry Harris-Foulkes estimate = -25.49882596 Ry estimated scf accuracy < 0.00008862 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 14.6 secs total energy = -25.49878772 Ry Harris-Foulkes estimate = -25.49879331 Ry estimated scf accuracy < 0.00001120 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.5 total cpu time spent up to now is 14.9 secs total energy = -25.49878892 Ry Harris-Foulkes estimate = -25.49878909 Ry estimated scf accuracy < 0.00000032 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -25.49878930 Ry Harris-Foulkes estimate = -25.49878932 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -25.49878928 Ry Harris-Foulkes estimate = -25.49878930 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs End of self-consistent calculation k = 0.1179 0.0685 0.0485 ( 531 PWs) bands (ev): -7.1845 1.4873 5.3251 5.3251 6.3242 9.7024 10.2552 10.2552 14.1776 k = 0.1161 0.0675 0.3418 ( 522 PWs) bands (ev): -6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002 13.6197 k = 0.1213 0.0705-0.5379 ( 520 PWs) bands (ev): -4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887 15.5607 k = 0.1196 0.0695-0.2447 ( 525 PWs) bands (ev): -6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884 13.2158 k = 0.1161 0.3448-0.0495 ( 522 PWs) bands (ev): -6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002 13.6197 k = 0.1144 0.3438 0.2437 ( 519 PWs) bands (ev): -5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739 13.3598 k = 0.1196 0.3468-0.6359 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.1179 0.3458-0.3427 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.1213-0.4842 0.2447 ( 520 PWs) bands (ev): -4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887 15.5607 k = 0.1196-0.4852 0.5379 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.1248-0.4821-0.3418 ( 510 PWs) bands (ev): -4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390 14.5677 k = 0.1231-0.4832-0.0485 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.1196-0.2078 0.1466 ( 525 PWs) bands (ev): -6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884 13.2158 k = 0.1179-0.2089 0.4398 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.1231-0.2058-0.4398 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.1213-0.2068-0.1466 ( 525 PWs) bands (ev): -6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884 13.2158 k = 0.3571-0.0699-0.0495 ( 522 PWs) bands (ev): -6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002 13.6197 k = 0.3553-0.0709 0.2437 ( 519 PWs) bands (ev): -5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739 13.3598 k = 0.3606-0.0678-0.6359 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.3588-0.0688-0.3427 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.3553 0.2065-0.1476 ( 519 PWs) bands (ev): -5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739 13.3598 k = 0.3536 0.2055 0.1456 ( 522 PWs) bands (ev): -5.9628 -1.6927 5.4998 5.4998 6.5537 8.1499 8.1499 9.1754 15.4584 k = 0.3588 0.2085-0.7340 ( 520 PWs) bands (ev): -4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656 14.9901 k = 0.3571 0.2075-0.4408 ( 510 PWs) bands (ev): -4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390 14.5677 k = 0.3606-0.6225 0.1466 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.3588-0.6235 0.4398 ( 520 PWs) bands (ev): -4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656 14.9901 k = 0.3640-0.6205-0.4398 ( 520 PWs) bands (ev): -4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656 14.9901 k = 0.3623-0.6215-0.1466 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.3588-0.3462 0.0485 ( 521 PWs) bands (ev): -5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664 13.4361 k = 0.3571-0.3472 0.3418 ( 510 PWs) bands (ev): -4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390 14.5677 k = 0.3623-0.3442-0.5379 ( 510 PWs) bands (ev): -4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889 13.7346 k = 0.3606-0.3452-0.2447 ( 520 PWs) bands (ev): -4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887 15.5607 the Fermi energy is 7.7500 ev ! total energy = -25.49878929 Ry Harris-Foulkes estimate = -25.49878929 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.65612461 Ry hartree contribution = 1.21084651 Ry xc contribution = -6.28746123 Ry ewald contribution = -27.07832637 Ry smearing contrib. (-TS) = 0.00002719 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00313406 0.00182112 0.00129082 atom 2 type 1 force = -0.00313406 -0.00182112 -0.00129082 Total force = 0.005442 Total SCF correction = 0.000012 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -19.40 -0.00007443 0.00006712 0.00004758 -10.95 9.87 7.00 0.00006712 -0.00015095 0.00002765 9.87 -22.20 4.07 0.00004758 0.00002765 -0.00017035 7.00 4.07 -25.06 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -25.4975788764 Ry enthalpy new = -25.4987892872 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0351136336 bohr new conv_thr = 0.0000000031 Ry new unit-cell volume = 274.74877 a.u.^3 ( 40.71357 Ang^3 ) density = 6.10973 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.050970095 0.014485947 0.010267843 0.532999101 0.905902539 0.010268099 0.532999041 0.309707136 0.851379258 ATOMIC_POSITIONS (crystal) As 0.271450006 0.271450067 0.271450040 As -0.271450006 -0.271450067 -0.271450040 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.80378, renormalised to 10.00000 total cpu time spent up to now is 16.5 secs per-process dynamical memory: 5.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 total cpu time spent up to now is 17.2 secs total energy = -25.49910937 Ry Harris-Foulkes estimate = -25.38442347 Ry estimated scf accuracy < 0.00021208 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17.8 secs total energy = -25.49942017 Ry Harris-Foulkes estimate = -25.49949037 Ry estimated scf accuracy < 0.00016670 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 18.2 secs total energy = -25.49942393 Ry Harris-Foulkes estimate = -25.49943205 Ry estimated scf accuracy < 0.00002550 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 18.5 secs total energy = -25.49942040 Ry Harris-Foulkes estimate = -25.49942498 Ry estimated scf accuracy < 0.00000830 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-08, avg # of iterations = 2.3 total cpu time spent up to now is 18.9 secs total energy = -25.49942231 Ry Harris-Foulkes estimate = -25.49942231 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -25.49942230 Ry Harris-Foulkes estimate = -25.49942232 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -25.49942230 Ry Harris-Foulkes estimate = -25.49942231 Ry estimated scf accuracy < 9.8E-09 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-11, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs End of self-consistent calculation k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev): -7.0921 1.7616 5.6182 5.6182 6.5333 10.0436 10.5567 10.5567 14.4701 k = 0.1147 0.0666 0.3444 ( 522 PWs) bands (ev): -6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879 13.9301 k = 0.1233 0.0716-0.5437 ( 520 PWs) bands (ev): -4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379 15.6904 k = 0.1204 0.0700-0.2476 ( 525 PWs) bands (ev): -6.5200 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537 13.4338 k = 0.1147 0.3471-0.0512 ( 522 PWs) bands (ev): -6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879 13.9301 k = 0.1118 0.3454 0.2448 ( 519 PWs) bands (ev): -5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293 13.6756 k = 0.1204 0.3504-0.6433 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.1175 0.3487-0.3473 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.1233-0.4893 0.2476 ( 520 PWs) bands (ev): -4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379 15.6904 k = 0.1204-0.4909 0.5437 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.1290-0.4859-0.3444 ( 510 PWs) bands (ev): -4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383 14.9323 k = 0.1261-0.4876-0.0484 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.1204-0.2105 0.1480 ( 525 PWs) bands (ev): -6.5199 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537 13.4338 k = 0.1175-0.2122 0.4441 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.1261-0.2072-0.4441 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.1233-0.2088-0.1480 ( 525 PWs) bands (ev): -6.5200 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537 13.4338 k = 0.3583-0.0723-0.0512 ( 522 PWs) bands (ev): -6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879 13.9301 k = 0.3554-0.0739 0.2448 ( 519 PWs) bands (ev): -5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293 13.6756 k = 0.3640-0.0689-0.6433 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.3612-0.0706-0.3473 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.3554 0.2065-0.1508 ( 519 PWs) bands (ev): -5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293 13.6756 k = 0.3526 0.2049 0.1452 ( 522 PWs) bands (ev): -5.8605 -1.5782 5.8044 5.8044 6.9954 8.4418 8.4418 9.5457 15.7405 k = 0.3612 0.2099-0.7429 ( 520 PWs) bands (ev): -4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895 15.2226 k = 0.3583 0.2082-0.4469 ( 510 PWs) bands (ev): -4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383 14.9323 k = 0.3640-0.6298 0.1480 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.3612-0.6315 0.4441 ( 520 PWs) bands (ev): -4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895 15.2226 k = 0.3698-0.6265-0.4441 ( 520 PWs) bands (ev): -4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895 15.2226 k = 0.3669-0.6282-0.1480 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.3612-0.3510 0.0484 ( 521 PWs) bands (ev): -4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169 13.7050 k = 0.3583-0.3527 0.3444 ( 510 PWs) bands (ev): -4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383 14.9323 k = 0.3669-0.3477-0.5437 ( 510 PWs) bands (ev): -4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434 14.0092 k = 0.3640-0.3494-0.2476 ( 520 PWs) bands (ev): -4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379 15.6904 the Fermi energy is 8.0877 ev ! total energy = -25.49942230 Ry Harris-Foulkes estimate = -25.49942230 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.88810561 Ry hartree contribution = 1.18012742 Ry xc contribution = -6.31076038 Ry ewald contribution = -27.25692253 Ry smearing contrib. (-TS) = 0.00002757 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00325410 0.00189087 0.00134027 atom 2 type 1 force = -0.00325410 -0.00189087 -0.00134027 Total force = 0.005650 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.38 -0.00001357 0.00001892 0.00001341 -2.00 2.78 1.97 0.00001892 -0.00003514 0.00000779 2.78 -5.17 1.15 0.00001341 0.00000779 -0.00004061 1.97 1.15 -5.97 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -25.4987892872 Ry enthalpy new = -25.4994223041 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0073943511 bohr new conv_thr = 0.0000000033 Ry new unit-cell volume = 273.46953 a.u.^3 ( 40.52400 Ang^3 ) density = 6.13831 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.050204634 0.015452708 0.010953083 0.533459981 0.904758819 0.010953371 0.533459905 0.309974965 0.850073127 ATOMIC_POSITIONS (crystal) As 0.271766520 0.271766590 0.271766559 As -0.271766520 -0.271766590 -0.271766559 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.95322, renormalised to 10.00000 total cpu time spent up to now is 20.4 secs per-process dynamical memory: 5.3 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 21.0 secs total energy = -25.49946757 Ry Harris-Foulkes estimate = -25.47197713 Ry estimated scf accuracy < 0.00001273 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -25.49948426 Ry Harris-Foulkes estimate = -25.49948744 Ry estimated scf accuracy < 0.00000729 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 21.8 secs total energy = -25.49948443 Ry Harris-Foulkes estimate = -25.49948481 Ry estimated scf accuracy < 0.00000101 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 22.1 secs total energy = -25.49948437 Ry Harris-Foulkes estimate = -25.49948448 Ry estimated scf accuracy < 0.00000022 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev): -7.0799 1.8431 5.6684 5.6684 6.5993 10.0912 10.6226 10.6226 14.5510 k = 0.1144 0.0665 0.3451 ( 522 PWs) bands (ev): -6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678 13.9912 k = 0.1237 0.0718-0.5449 ( 520 PWs) bands (ev): -4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071 15.7428 k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev): -6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353 13.5104 k = 0.1144 0.3476-0.0515 ( 522 PWs) bands (ev): -6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678 13.9912 k = 0.1114 0.3458 0.2451 ( 519 PWs) bands (ev): -5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0280 12.1145 13.7859 k = 0.1206 0.3512-0.6449 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.1175 0.3494-0.3482 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev): -4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071 15.7428 k = 0.1206-0.4922 0.5449 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.1298-0.4868-0.3451 ( 510 PWs) bands (ev): -4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516 15.0365 k = 0.1267-0.4886-0.0484 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.1206-0.2111 0.1483 ( 525 PWs) bands (ev): -6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353 13.5104 k = 0.1175-0.2128 0.4450 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.1267-0.2075-0.4450 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev): -6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353 13.5104 k = 0.3587-0.0727-0.0515 ( 522 PWs) bands (ev): -6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678 13.9912 k = 0.3556-0.0745 0.2451 ( 519 PWs) bands (ev): -5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0281 12.1145 13.7859 k = 0.3648-0.0691-0.6449 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.3617-0.0709-0.3482 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.3556 0.2066-0.1515 ( 519 PWs) bands (ev): -5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0281 12.1145 13.7859 k = 0.3525 0.2049 0.1452 ( 522 PWs) bands (ev): -5.8548 -1.5195 5.8493 5.8493 7.0700 8.5207 8.5207 9.6497 15.8048 k = 0.3617 0.2102-0.7448 ( 520 PWs) bands (ev): -4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760 15.2955 k = 0.3587 0.2084-0.4481 ( 510 PWs) bands (ev): -4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516 15.0365 k = 0.3648-0.6314 0.1483 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.3617-0.6332 0.4450 ( 520 PWs) bands (ev): -4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760 15.2955 k = 0.3710-0.6278-0.4450 ( 520 PWs) bands (ev): -4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760 15.2955 k = 0.3679-0.6296-0.1483 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.3617-0.3520 0.0484 ( 521 PWs) bands (ev): -4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863 13.7740 k = 0.3587-0.3538 0.3451 ( 510 PWs) bands (ev): -4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516 15.0365 k = 0.3679-0.3485-0.5449 ( 510 PWs) bands (ev): -4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233 14.0978 k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev): -4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071 15.7428 the Fermi energy is 8.1608 ev ! total energy = -25.49948443 Ry Harris-Foulkes estimate = -25.49948443 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.93001828 Ry hartree contribution = 1.17889445 Ry xc contribution = -6.31784123 Ry ewald contribution = -27.29058333 Ry smearing contrib. (-TS) = 0.00002740 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00114591 0.00066588 0.00047196 atom 2 type 1 force = -0.00114591 -0.00066588 -0.00047196 Total force = 0.001990 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.28 0.00001796 0.00001081 0.00000766 2.64 1.59 1.13 0.00001081 0.00000563 0.00000445 1.59 0.83 0.66 0.00000766 0.00000445 0.00000251 1.13 0.66 0.37 number of scf cycles = 7 number of bfgs steps = 6 enthalpy old = -25.4994223041 Ry enthalpy new = -25.4994844264 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0034745083 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 273.55719 a.u.^3 ( 40.53699 Ang^3 ) density = 6.13634 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.050595244 0.015771263 0.011178864 0.533930160 0.904940450 0.011179188 0.533930069 0.310248199 0.850169721 ATOMIC_POSITIONS (crystal) As 0.271957199 0.271957279 0.271957240 As -0.271957199 -0.271957279 -0.271957240 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00320, renormalised to 10.00000 total cpu time spent up to now is 23.0 secs per-process dynamical memory: 5.3 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 = 3.97E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.8 secs total energy = -25.49949550 Ry Harris-Foulkes estimate = -25.50137870 Ry estimated scf accuracy < 0.00000035 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs total energy = -25.49949561 Ry Harris-Foulkes estimate = -25.49949567 Ry estimated scf accuracy < 0.00000012 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.4 total cpu time spent up to now is 24.6 secs total energy = -25.49949563 Ry Harris-Foulkes estimate = -25.49949563 Ry estimated scf accuracy < 5.8E-09 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-11, avg # of iterations = 2.4 total cpu time spent up to now is 25.0 secs End of self-consistent calculation k = 0.1174 0.0682 0.0484 ( 531 PWs) bands (ev): -7.0867 1.8413 5.6606 5.6606 6.5967 10.0724 10.6155 10.6155 14.5562 k = 0.1143 0.0664 0.3451 ( 522 PWs) bands (ev): -6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637 13.9839 k = 0.1237 0.0719-0.5450 ( 520 PWs) bands (ev): -4.5307 -3.1593 4.6488 4.8136 6.2867 9.3898 9.6943 10.5056 15.7351 k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev): -6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351 13.5139 k = 0.1143 0.3476-0.0516 ( 522 PWs) bands (ev): -6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637 13.9839 k = 0.1112 0.3458 0.2451 ( 519 PWs) bands (ev): -5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113 13.7981 k = 0.1206 0.3512-0.6450 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5652 13.8135 14.0980 k = 0.1174 0.3494-0.3483 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev): -4.5307 -3.1593 4.6488 4.8136 6.2867 9.3898 9.6943 10.5056 15.7351 k = 0.1206-0.4923 0.5450 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5652 13.8135 14.0980 k = 0.1300-0.4868-0.3451 ( 510 PWs) bands (ev): -4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620 15.0333 k = 0.1268-0.4886-0.0484 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.1206-0.2111 0.1483 ( 525 PWs) bands (ev): -6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351 13.5139 k = 0.1174-0.2129 0.4450 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.1268-0.2075-0.4450 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev): -6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351 13.5139 k = 0.3586-0.0728-0.0516 ( 522 PWs) bands (ev): -6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637 13.9839 k = 0.3555-0.0746 0.2451 ( 519 PWs) bands (ev): -5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113 13.7981 k = 0.3648-0.0692-0.6450 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5651 13.8135 14.0980 k = 0.3617-0.0710-0.3483 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.3555 0.2065-0.1516 ( 519 PWs) bands (ev): -5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113 13.7981 k = 0.3523 0.2047 0.1451 ( 522 PWs) bands (ev): -5.8684 -1.5134 5.8388 5.8388 7.0602 8.5253 8.5253 9.6563 15.7959 k = 0.3617 0.2102-0.7450 ( 520 PWs) bands (ev): -4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672 15.2952 k = 0.3586 0.2084-0.4483 ( 510 PWs) bands (ev): -4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620 15.0333 k = 0.3648-0.6315 0.1483 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5651 13.8135 14.0980 k = 0.3617-0.6333 0.4450 ( 520 PWs) bands (ev): -4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672 15.2952 k = 0.3711-0.6279-0.4450 ( 520 PWs) bands (ev): -4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672 15.2952 k = 0.3680-0.6297-0.1483 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5652 13.8135 14.0980 k = 0.3617-0.3521 0.0484 ( 521 PWs) bands (ev): -4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758 13.7710 k = 0.3586-0.3540 0.3451 ( 510 PWs) bands (ev): -4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620 15.0333 k = 0.3680-0.3485-0.5450 ( 510 PWs) bands (ev): -4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5652 13.8135 14.0980 k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev): -4.5307 -3.1593 4.6488 4.8137 6.2867 9.3898 9.6943 10.5056 15.7351 the Fermi energy is 8.3108 ev ! total energy = -25.49949563 Ry Harris-Foulkes estimate = -25.49949563 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.91889384 Ry hartree contribution = 1.18262465 Ry xc contribution = -6.31817944 Ry ewald contribution = -27.28286212 Ry smearing contrib. (-TS) = 0.00002744 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00038212 0.00022196 0.00015737 atom 2 type 1 force = -0.00038212 -0.00022196 -0.00015737 Total force = 0.000663 Total SCF correction = 0.000029 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.91 0.00002094 0.00000930 0.00000660 3.08 1.37 0.97 0.00000930 0.00001033 0.00000383 1.37 1.52 0.56 0.00000660 0.00000383 0.00000764 0.97 0.56 1.12 number of scf cycles = 8 number of bfgs steps = 7 enthalpy old = -25.4994844264 Ry enthalpy new = -25.4994956264 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0038243619 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 273.91448 a.u.^3 ( 40.58994 Ang^3 ) density = 6.12833 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.051577746 0.016375644 0.011607286 0.534941752 0.905494783 0.011607550 0.534941683 0.310835960 0.850550889 ATOMIC_POSITIONS (crystal) As 0.272134401 0.272134458 0.272134428 As -0.272134401 -0.272134458 -0.272134428 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.01304, renormalised to 10.00000 total cpu time spent up to now is 25.4 secs per-process dynamical memory: 5.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 1.7 total cpu time spent up to now is 26.2 secs total energy = -25.49950541 Ry Harris-Foulkes estimate = -25.50715594 Ry estimated scf accuracy < 0.00000070 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -25.49950664 Ry Harris-Foulkes estimate = -25.49950697 Ry estimated scf accuracy < 0.00000087 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 27.0 secs total energy = -25.49950659 Ry Harris-Foulkes estimate = -25.49950668 Ry estimated scf accuracy < 0.00000019 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 1.9 total cpu time spent up to now is 27.3 secs total energy = -25.49950661 Ry Harris-Foulkes estimate = -25.49950661 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 3.1 total cpu time spent up to now is 27.8 secs End of self-consistent calculation k = 0.1173 0.0681 0.0483 ( 531 PWs) bands (ev): -7.0987 1.8206 5.6449 5.6449 6.5778 10.0396 10.5943 10.5943 14.5516 k = 0.1140 0.0663 0.3450 ( 522 PWs) bands (ev): -6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405 13.9658 k = 0.1238 0.0719-0.5450 ( 520 PWs) bands (ev): -4.5459 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818 15.7055 k = 0.1205 0.0700-0.2484 ( 525 PWs) bands (ev): -6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174 13.5025 k = 0.1140 0.3474-0.0517 ( 522 PWs) bands (ev): -6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405 13.9658 k = 0.1108 0.3456 0.2449 ( 519 PWs) bands (ev): -5.6990 -0.5810 3.0001 4.0719 5.3626 10.2381 12.0050 12.0930 13.7958 k = 0.1205 0.3512-0.6450 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.1173 0.3493-0.3484 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.1238-0.4904 0.2484 ( 520 PWs) bands (ev): -4.5458 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818 15.7055 k = 0.1205-0.4923 0.5450 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.1303-0.4867-0.3450 ( 510 PWs) bands (ev): -4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534 15.0060 k = 0.1270-0.4886-0.0483 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.1205-0.2111 0.1483 ( 525 PWs) bands (ev): -6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174 13.5025 k = 0.1173-0.2130 0.4450 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.1270-0.2074-0.4450 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.1238-0.2093-0.1483 ( 525 PWs) bands (ev): -6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174 13.5025 k = 0.3583-0.0730-0.0517 ( 522 PWs) bands (ev): -6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405 13.9658 k = 0.3551-0.0749 0.2449 ( 519 PWs) bands (ev): -5.6990 -0.5810 3.0001 4.0718 5.3626 10.2381 12.0050 12.0930 13.7958 k = 0.3648-0.0692-0.6450 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.3616-0.0711-0.3484 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.3551 0.2063-0.1518 ( 519 PWs) bands (ev): -5.6990 -0.5810 3.0001 4.0718 5.3626 10.2381 12.0050 12.0930 13.7958 k = 0.3518 0.2044 0.1449 ( 522 PWs) bands (ev): -5.8900 -1.5198 5.8207 5.8207 7.0408 8.5206 8.5206 9.6499 15.7703 k = 0.3616 0.2101-0.7451 ( 520 PWs) bands (ev): -4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427 15.2789 k = 0.3583 0.2082-0.4484 ( 510 PWs) bands (ev): -4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534 15.0060 k = 0.3648-0.6316 0.1483 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.3616-0.6334 0.4450 ( 520 PWs) bands (ev): -4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427 15.2789 k = 0.3713-0.6278-0.4450 ( 520 PWs) bands (ev): -4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427 15.2789 k = 0.3680-0.6297-0.1483 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.3616-0.3523 0.0483 ( 521 PWs) bands (ev): -4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505 13.7541 k = 0.3583-0.3542 0.3450 ( 510 PWs) bands (ev): -4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534 15.0060 k = 0.3680-0.3485-0.5450 ( 510 PWs) bands (ev): -4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837 14.0789 k = 0.3648-0.3504-0.2484 ( 520 PWs) bands (ev): -4.5459 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818 15.7055 the Fermi energy is 8.2926 ev ! total energy = -25.49950661 Ry Harris-Foulkes estimate = -25.49950661 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.89545386 Ry hartree contribution = 1.18823858 Ry xc contribution = -6.31737754 Ry ewald contribution = -27.26584897 Ry smearing contrib. (-TS) = 0.00002747 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00013686 -0.00007958 -0.00005638 atom 2 type 1 force = 0.00013686 0.00007958 0.00005638 Total force = 0.000238 Total SCF correction = 0.000020 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.75 0.00001744 0.00000650 0.00000461 2.57 0.96 0.68 0.00000650 0.00001003 0.00000268 0.96 1.47 0.39 0.00000461 0.00000268 0.00000815 0.68 0.39 1.20 number of scf cycles = 9 number of bfgs steps = 8 enthalpy old = -25.4994956264 Ry enthalpy new = -25.4995066122 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0057321617 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 274.47890 a.u.^3 ( 40.67358 Ang^3 ) density = 6.11573 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.053069860 0.017262071 0.012235633 0.536450731 0.906352215 0.012235823 0.536450687 0.311712730 0.851151836 ATOMIC_POSITIONS (crystal) As 0.272270891 0.272270920 0.272270901 As -0.272270891 -0.272270920 -0.272270901 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.02056, renormalised to 10.00000 total cpu time spent up to now is 28.2 secs per-process dynamical memory: 5.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 1.7 total cpu time spent up to now is 29.0 secs total energy = -25.49951178 Ry Harris-Foulkes estimate = -25.51154211 Ry estimated scf accuracy < 0.00000139 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 29.5 secs total energy = -25.49951481 Ry Harris-Foulkes estimate = -25.49951553 Ry estimated scf accuracy < 0.00000193 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29.8 secs total energy = -25.49951474 Ry Harris-Foulkes estimate = -25.49951491 Ry estimated scf accuracy < 0.00000045 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 30.1 secs total energy = -25.49951471 Ry Harris-Foulkes estimate = -25.49951476 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 2.4 total cpu time spent up to now is 30.5 secs total energy = -25.49951473 Ry Harris-Foulkes estimate = -25.49951473 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 1.8 total cpu time spent up to now is 30.8 secs End of self-consistent calculation k = 0.1170 0.0680 0.0482 ( 531 PWs) bands (ev): -7.1140 1.7841 5.6250 5.6250 6.5453 9.9984 10.5631 10.5631 14.5394 k = 0.1136 0.0660 0.3448 ( 522 PWs) bands (ev): -6.0924 -0.8426 4.0007 5.6863 8.0625 8.3192 9.0649 11.9021 13.9411 k = 0.1239 0.0720-0.5450 ( 520 PWs) bands (ev): -4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383 15.6571 k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev): -6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854 13.4786 k = 0.1136 0.3472-0.0519 ( 522 PWs) bands (ev): -6.0924 -0.8426 4.0006 5.6863 8.0625 8.3192 9.0649 11.9021 13.9411 k = 0.1102 0.3452 0.2447 ( 519 PWs) bands (ev): -5.7206 -0.6072 2.9754 4.0581 5.3502 10.2069 11.9739 12.0635 13.7807 k = 0.1204 0.3512-0.6451 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.1170 0.3492-0.3485 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1905 12.2152 13.7266 k = 0.1239-0.4904 0.2484 ( 520 PWs) bands (ev): -4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383 15.6571 k = 0.1204-0.4924 0.5450 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.1307-0.4864-0.3448 ( 510 PWs) bands (ev): -4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276 14.9587 k = 0.1273-0.4884-0.0482 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1905 12.2153 13.7266 k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev): -6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854 13.4786 k = 0.1170-0.2132 0.4449 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2152 13.7266 k = 0.1273-0.2072-0.4449 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153 13.7266 k = 0.1239-0.2092-0.1483 ( 525 PWs) bands (ev): -6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854 13.4786 k = 0.3579-0.0732-0.0519 ( 522 PWs) bands (ev): -6.0924 -0.8426 4.0007 5.6863 8.0625 8.3192 9.0649 11.9021 13.9411 k = 0.3545-0.0752 0.2447 ( 519 PWs) bands (ev): -5.7206 -0.6072 2.9754 4.0580 5.3502 10.2069 11.9739 12.0635 13.7807 k = 0.3647-0.0693-0.6451 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.3613-0.0712-0.3485 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153 13.7266 k = 0.3545 0.2060-0.1520 ( 519 PWs) bands (ev): -5.7206 -0.6072 2.9754 4.0580 5.3502 10.2069 11.9739 12.0635 13.7807 k = 0.3511 0.2040 0.1446 ( 522 PWs) bands (ev): -5.9168 -1.5380 5.7994 5.7994 7.0170 8.5087 8.5087 9.6331 15.7322 k = 0.3613 0.2099-0.7452 ( 520 PWs) bands (ev): -4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076 15.2492 k = 0.3579 0.2080-0.4486 ( 510 PWs) bands (ev): -4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276 14.9587 k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.3613-0.6336 0.4449 ( 520 PWs) bands (ev): -4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076 15.2492 k = 0.3716-0.6277-0.4449 ( 520 PWs) bands (ev): -4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076 15.2492 k = 0.3681-0.6296-0.1483 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.3613-0.3524 0.0482 ( 521 PWs) bands (ev): -4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153 13.7266 k = 0.3579-0.3544 0.3448 ( 510 PWs) bands (ev): -4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276 14.9587 k = 0.3681-0.3485-0.5450 ( 510 PWs) bands (ev): -4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390 14.0436 k = 0.3647-0.3504-0.2484 ( 520 PWs) bands (ev): -4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383 15.6571 the Fermi energy is 8.2618 ev ! total energy = -25.49951473 Ry Harris-Foulkes estimate = -25.49951473 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.86337735 Ry hartree contribution = 1.19496996 Ry xc contribution = -6.31562462 Ry ewald contribution = -27.24226512 Ry smearing contrib. (-TS) = 0.00002769 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00032703 -0.00019006 -0.00013470 atom 2 type 1 force = 0.00032703 0.00019006 0.00013470 Total force = 0.000568 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.86 0.00000776 0.00000221 0.00000157 1.14 0.33 0.23 0.00000221 0.00000524 0.00000091 0.33 0.77 0.13 0.00000157 0.00000091 0.00000460 0.23 0.13 0.68 number of scf cycles = 10 number of bfgs steps = 9 enthalpy old = -25.4995066122 Ry enthalpy new = -25.4995147325 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0025975239 bohr new conv_thr = 0.0000000010 Ry new unit-cell volume = 274.74297 a.u.^3 ( 40.71271 Ang^3 ) density = 6.10985 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.053751829 0.017658448 0.012516607 0.537132794 0.906748449 0.012516753 0.537132762 0.312109025 0.851432653 ATOMIC_POSITIONS (crystal) As 0.272273145 0.272273159 0.272273146 As -0.272273145 -0.272273159 -0.272273146 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00961, renormalised to 10.00000 total cpu time spent up to now is 31.3 secs per-process dynamical memory: 5.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 32.1 secs total energy = -25.49951561 Ry Harris-Foulkes estimate = -25.50513184 Ry estimated scf accuracy < 0.00000028 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs total energy = -25.49951626 Ry Harris-Foulkes estimate = -25.49951639 Ry estimated scf accuracy < 0.00000036 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 32.9 secs total energy = -25.49951625 Ry Harris-Foulkes estimate = -25.49951627 Ry estimated scf accuracy < 0.00000008 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 33.2 secs total energy = -25.49951624 Ry Harris-Foulkes estimate = -25.49951625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.5 total cpu time spent up to now is 33.6 secs End of self-consistent calculation k = 0.1169 0.0679 0.0482 ( 531 PWs) bands (ev): -7.1197 1.7654 5.6179 5.6179 6.5288 9.9838 10.5495 10.5495 14.5317 k = 0.1134 0.0659 0.3447 ( 522 PWs) bands (ev): -6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831 13.9312 k = 0.1239 0.0720-0.5450 ( 520 PWs) bands (ev): -4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151 15.6333 k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev): -6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685 13.4648 k = 0.1134 0.3471-0.0520 ( 522 PWs) bands (ev): -6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831 13.9312 k = 0.1099 0.3451 0.2446 ( 519 PWs) bands (ev): -5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496 13.7689 k = 0.1204 0.3511-0.6451 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.1169 0.3491-0.3485 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008 13.7133 k = 0.1239-0.4904 0.2484 ( 520 PWs) bands (ev): -4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151 15.6333 k = 0.1204-0.4924 0.5450 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.1309-0.4863-0.3447 ( 510 PWs) bands (ev): -4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104 14.9347 k = 0.1274-0.4884-0.0482 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008 13.7133 k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev): -6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685 13.4648 k = 0.1169-0.2133 0.4449 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4116 11.1736 12.2008 13.7133 k = 0.1274-0.2072-0.4449 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008 13.7133 k = 0.1239-0.2092-0.1483 ( 525 PWs) bands (ev): -6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685 13.4648 k = 0.3577-0.0733-0.0520 ( 522 PWs) bands (ev): -6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831 13.9312 k = 0.3542-0.0754 0.2446 ( 519 PWs) bands (ev): -5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496 13.7689 k = 0.3647-0.0693-0.6451 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.3612-0.0713-0.3485 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008 13.7133 k = 0.3542 0.2058-0.1521 ( 519 PWs) bands (ev): -5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496 13.7689 k = 0.3507 0.2038 0.1445 ( 522 PWs) bands (ev): -5.9263 -1.5501 5.7926 5.7926 7.0090 8.5015 8.5015 9.6227 15.7152 k = 0.3612 0.2099-0.7452 ( 520 PWs) bands (ev): -4.9141 -2.0677 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929 15.2335 k = 0.3577 0.2079-0.4487 ( 510 PWs) bands (ev): -4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104 14.9347 k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.3612-0.6337 0.4449 ( 520 PWs) bands (ev): -4.9141 -2.0677 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929 15.2335 k = 0.3717-0.6276-0.4448 ( 520 PWs) bands (ev): -4.9141 -2.0678 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929 15.2335 k = 0.3682-0.6296-0.1483 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.3612-0.3525 0.0482 ( 521 PWs) bands (ev): -4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008 13.7133 k = 0.3577-0.3545 0.3447 ( 510 PWs) bands (ev): -4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104 14.9347 k = 0.3682-0.3484-0.5450 ( 510 PWs) bands (ev): -4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190 14.0248 k = 0.3647-0.3505-0.2484 ( 520 PWs) bands (ev): -4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151 15.6333 the Fermi energy is 8.2466 ev ! total energy = -25.49951624 Ry Harris-Foulkes estimate = -25.49951624 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.85051372 Ry hartree contribution = 1.19719730 Ry xc contribution = -6.31459582 Ry ewald contribution = -27.23265936 Ry smearing contrib. (-TS) = 0.00002793 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00014073 -0.00008180 -0.00005796 atom 2 type 1 force = 0.00014073 0.00008180 0.00005796 Total force = 0.000244 Total SCF correction = 0.000022 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.18 0.00000139 0.00000020 0.00000014 0.20 0.03 0.02 0.00000020 0.00000116 0.00000008 0.03 0.17 0.01 0.00000014 0.00000008 0.00000110 0.02 0.01 0.16 bfgs converged in 11 scf cycles and 10 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -25.4995162411 Ry Begin final coordinates new unit-cell volume = 274.74297 a.u.^3 ( 40.71271 Ang^3 ) density = 6.10985 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 1.053751829 0.017658448 0.012516607 0.537132794 0.906748449 0.012516753 0.537132762 0.312109025 0.851432653 ATOMIC_POSITIONS (crystal) As 0.272273145 0.272273159 0.272273146 As -0.272273145 -0.272273159 -0.272273146 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. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 371 371 121 4675 4675 893 bravais-lattice index = 14 lattice parameter (alat) = 7.0103 a.u. unit-cell volume = 274.7430 (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)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.053752 0.017658 0.012517 ) a(2) = ( 0.537133 0.906748 0.012517 ) a(3) = ( 0.537133 0.312109 0.851433 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.963216 -0.565054 -0.400521 ) b(2) = ( -0.013955 1.116637 -0.400521 ) b(3) = ( -0.013955 -0.008109 1.186267 ) PseudoPot. # 1 for As read from file: /home/fs395/scratch/QE/espresso/test-suite/..//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) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.5794020 0.3366701 0.2386382 ) 2 As tau( 2) = ( -0.5794020 -0.3366701 -0.2386382 ) number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.1169134 0.0679343 0.0481531), wk = 0.0625000 k( 2) = ( 0.1134247 0.0659070 0.3447198), wk = 0.0625000 k( 3) = ( 0.1238907 0.0719887 -0.5449804), wk = 0.0625000 k( 4) = ( 0.1204021 0.0699615 -0.2484136), wk = 0.0625000 k( 5) = ( 0.1134247 0.3470935 -0.0519772), wk = 0.0625000 k( 6) = ( 0.1099360 0.3450663 0.2445895), wk = 0.0625000 k( 7) = ( 0.1204020 0.3511479 -0.6451107), wk = 0.0625000 k( 8) = ( 0.1169134 0.3491207 -0.3485440), wk = 0.0625000 k( 9) = ( 0.1238908 -0.4903842 0.2484137), wk = 0.0625000 k( 10) = ( 0.1204021 -0.4924114 0.5449804), wk = 0.0625000 k( 11) = ( 0.1308681 -0.4863298 -0.3447197), wk = 0.0625000 k( 12) = ( 0.1273795 -0.4883570 -0.0481530), wk = 0.0625000 k( 13) = ( 0.1204021 -0.2112250 0.1482834), wk = 0.0625000 k( 14) = ( 0.1169134 -0.2132522 0.4448501), wk = 0.0625000 k( 15) = ( 0.1273794 -0.2071706 -0.4448501), wk = 0.0625000 k( 16) = ( 0.1238908 -0.2091978 -0.1482833), wk = 0.0625000 k( 17) = ( 0.3577175 -0.0733293 -0.0519772), wk = 0.0625000 k( 18) = ( 0.3542288 -0.0753565 0.2445896), wk = 0.0625000 k( 19) = ( 0.3646949 -0.0692749 -0.6451106), wk = 0.0625000 k( 20) = ( 0.3612062 -0.0713021 -0.3485439), wk = 0.0625000 k( 21) = ( 0.3542288 0.2058300 -0.1521075), wk = 0.0625000 k( 22) = ( 0.3507401 0.2038028 0.1444593), wk = 0.0625000 k( 23) = ( 0.3612062 0.2098844 -0.7452409), wk = 0.0625000 k( 24) = ( 0.3577175 0.2078572 -0.4486742), wk = 0.0625000 k( 25) = ( 0.3646949 -0.6316477 0.1482835), wk = 0.0625000 k( 26) = ( 0.3612062 -0.6336750 0.4448502), wk = 0.0625000 k( 27) = ( 0.3716723 -0.6275933 -0.4448500), wk = 0.0625000 k( 28) = ( 0.3681836 -0.6296205 -0.1482833), wk = 0.0625000 k( 29) = ( 0.3612062 -0.3524885 0.0481532), wk = 0.0625000 k( 30) = ( 0.3577175 -0.3545157 0.3447199), wk = 0.0625000 k( 31) = ( 0.3681836 -0.3484341 -0.5449803), wk = 0.0625000 k( 32) = ( 0.3646949 -0.3504613 -0.2484136), wk = 0.0625000 Dense grid: 4675 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 5.88MB 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 34.1 secs per-process dynamical memory: 5.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.4 total cpu time spent up to now is 35.3 secs total energy = -25.50073134 Ry Harris-Foulkes estimate = -25.50285694 Ry estimated scf accuracy < 0.01040265 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 35.6 secs total energy = -25.50085477 Ry Harris-Foulkes estimate = -25.50104027 Ry estimated scf accuracy < 0.00082110 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.9 secs total energy = -25.50089014 Ry Harris-Foulkes estimate = -25.50090923 Ry estimated scf accuracy < 0.00003619 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 2.1 total cpu time spent up to now is 36.3 secs total energy = -25.50089922 Ry Harris-Foulkes estimate = -25.50089926 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 = 2.1 total cpu time spent up to now is 36.7 secs total energy = -25.50089935 Ry Harris-Foulkes estimate = -25.50089935 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.2 total cpu time spent up to now is 37.1 secs End of self-consistent calculation k = 0.1169 0.0679 0.0482 ( 567 PWs) bands (ev): -7.1195 1.7648 5.6176 5.6176 6.5263 9.9827 10.5489 10.5489 14.5315 k = 0.1134 0.0659 0.3447 ( 579 PWs) bands (ev): -6.0995 -0.8538 3.9862 5.6753 8.0498 8.3007 9.0551 11.8817 13.9299 k = 0.1239 0.0720-0.5450 ( 582 PWs) bands (ev): -4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130 15.6322 k = 0.1204 0.0700-0.2484 ( 581 PWs) bands (ev): -6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674 13.4640 k = 0.1134 0.3471-0.0520 ( 579 PWs) bands (ev): -6.0995 -0.8538 3.9862 5.6753 8.0497 8.3007 9.0551 11.8817 13.9299 k = 0.1099 0.3451 0.2446 ( 579 PWs) bands (ev): -5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9565 12.0472 13.7662 k = 0.1204 0.3511-0.6451 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.1169 0.3491-0.3485 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.1239-0.4904 0.2484 ( 582 PWs) bands (ev): -4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130 15.6322 k = 0.1204-0.4924 0.5450 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.1309-0.4863-0.3447 ( 585 PWs) bands (ev): -4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061 14.9288 k = 0.1274-0.4884-0.0482 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.1204-0.2112 0.1483 ( 581 PWs) bands (ev): -6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674 13.4640 k = 0.1169-0.2133 0.4449 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.1274-0.2072-0.4449 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.1239-0.2092-0.1483 ( 581 PWs) bands (ev): -6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674 13.4640 k = 0.3577-0.0733-0.0520 ( 579 PWs) bands (ev): -6.0995 -0.8538 3.9862 5.6753 8.0498 8.3007 9.0551 11.8817 13.9299 k = 0.3542-0.0754 0.2446 ( 579 PWs) bands (ev): -5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9566 12.0472 13.7662 k = 0.3647-0.0693-0.6451 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.3612-0.0713-0.3485 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.3542 0.2058-0.1521 ( 579 PWs) bands (ev): -5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9565 12.0472 13.7662 k = 0.3507 0.2038 0.1445 ( 592 PWs) bands (ev): -5.9269 -1.5510 5.7910 5.7910 7.0053 8.5007 8.5007 9.6174 15.7118 k = 0.3612 0.2099-0.7452 ( 583 PWs) bands (ev): -4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890 15.2325 k = 0.3577 0.2079-0.4487 ( 585 PWs) bands (ev): -4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061 14.9288 k = 0.3647-0.6316 0.1483 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.3612-0.6337 0.4449 ( 583 PWs) bands (ev): -4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890 15.2325 k = 0.3717-0.6276-0.4448 ( 583 PWs) bands (ev): -4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890 15.2325 k = 0.3682-0.6296-0.1483 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.3612-0.3525 0.0482 ( 574 PWs) bands (ev): -5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988 13.7119 k = 0.3577-0.3545 0.3447 ( 585 PWs) bands (ev): -4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061 14.9288 k = 0.3682-0.3484-0.5450 ( 579 PWs) bands (ev): -4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146 14.0211 k = 0.3647-0.3505-0.2484 ( 582 PWs) bands (ev): -4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130 15.6322 the Fermi energy is 8.2434 ev ! total energy = -25.50089935 Ry Harris-Foulkes estimate = -25.50089935 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.84879121 Ry hartree contribution = 1.19788996 Ry xc contribution = -6.31494924 Ry ewald contribution = -27.23265924 Ry smearing contrib. (-TS) = 0.00002796 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00013563 -0.00007885 -0.00005580 atom 2 type 1 force = 0.00013563 0.00007885 0.00005580 Total force = 0.000235 Total SCF correction = 0.000012 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.08 0.00000234 0.00000210 0.00000149 0.34 0.31 0.22 0.00000210 -0.00000005 0.00000086 0.31 -0.01 0.13 0.00000149 0.00000086 -0.00000066 0.22 0.13 -0.10 Writing output data file pwscf.save init_run : 1.26s CPU 0.50s WALL ( 2 calls) electrons : 125.78s CPU 32.05s WALL ( 12 calls) update_pot : 1.19s CPU 1.20s WALL ( 10 calls) forces : 1.19s CPU 0.64s WALL ( 12 calls) stress : 3.77s CPU 1.66s WALL ( 12 calls) Called by init_run: wfcinit : 1.00s CPU 0.25s WALL ( 2 calls) potinit : 0.06s CPU 0.06s WALL ( 2 calls) Called by electrons: c_bands : 108.08s CPU 27.54s WALL ( 75 calls) sum_band : 17.16s CPU 4.31s WALL ( 75 calls) v_of_rho : 0.25s CPU 0.06s WALL ( 82 calls) mix_rho : 0.13s CPU 0.04s WALL ( 75 calls) Called by c_bands: init_us_2 : 1.81s CPU 0.45s WALL ( 5632 calls) cegterg : 103.51s CPU 26.12s WALL ( 2400 calls) Called by sum_band: Called by *egterg: h_psi : 86.16s CPU 21.67s WALL ( 7912 calls) g_psi : 0.63s CPU 0.16s WALL ( 5448 calls) cdiaghg : 4.27s CPU 1.06s WALL ( 7368 calls) Called by h_psi: h_psi:pot : 85.84s CPU 21.58s WALL ( 7912 calls) h_psi:calbec : 1.78s CPU 0.43s WALL ( 7912 calls) vloc_psi : 82.11s CPU 20.65s WALL ( 7912 calls) add_vuspsi : 1.90s CPU 0.47s WALL ( 7912 calls) General routines calbec : 2.24s CPU 0.55s WALL ( 9832 calls) fft : 0.30s CPU 0.10s WALL ( 396 calls) fftw : 87.06s CPU 21.90s WALL ( 136104 calls) davcio : 0.00s CPU 0.00s WALL ( 64 calls) PWSCF : 2m13.59s CPU 0m37.33s WALL This run was terminated on: 0: 1:24 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=