Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:17:17 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 version Reading input from vc-md2.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 = 10 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/giannozz/trunk/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) cell mass = 0.00700 AMU/(a.u.)^2 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 > 5.87 MB 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 0.4 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 1.4 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 1.8 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 2.2 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 2.7 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 3.1 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 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 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.979275245 -0.002715711 -0.001925011 0.482552933 0.852132527 -0.001924849 0.482552881 0.280394619 0.804681633 new unit-cell volume = 232.0702 (a.u.)^3 new positions in cryst coord As 0.288386144 0.288386159 0.288386166 As -0.288386144 -0.288386159 -0.288386166 new positions in cart coord (alat unit) As 0.560732574 0.325821982 0.230948804 As -0.560732574 -0.325821982 -0.230948804 Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60612472 new unit-cell volume = 232.07021 a.u.^3 ( 34.38926 Ang^3 ) density = 7.23333 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.979275245 -0.002715711 -0.001925011 0.482552933 0.852132527 -0.001924849 0.482552881 0.280394619 0.804681633 ATOMIC_POSITIONS (crystal) As 0.288386144 0.288386159 0.288386166 As -0.288386144 -0.288386159 -0.288386166 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.42691, renormalised to 10.00000 total cpu time spent up to now is 3.7 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 = 4.0 total cpu time spent up to now is 4.5 secs total energy = -25.42251869 Ry Harris-Foulkes estimate = -25.06269473 Ry estimated scf accuracy < 0.00179425 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 3.1 total cpu time spent up to now is 5.2 secs total energy = -25.42512977 Ry Harris-Foulkes estimate = -25.42560359 Ry estimated scf accuracy < 0.00109850 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.5 secs total energy = -25.42510343 Ry Harris-Foulkes estimate = -25.42518770 Ry estimated scf accuracy < 0.00020010 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5.9 secs total energy = -25.42509493 Ry Harris-Foulkes estimate = -25.42511641 Ry estimated scf accuracy < 0.00003627 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6.5 secs total energy = -25.42510802 Ry Harris-Foulkes estimate = -25.42510823 Ry estimated scf accuracy < 0.00000106 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.1 total cpu time spent up to now is 6.8 secs total energy = -25.42510774 Ry Harris-Foulkes estimate = -25.42510803 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs End of self-consistent calculation k = 0.1280 0.0744 0.0527 ( 531 PWs) bands (ev): -6.6362 5.5053 6.7247 6.7247 9.4283 12.0072 12.6618 12.6618 17.2969 k = 0.1286 0.0747 0.3629 ( 522 PWs) bands (ev): -5.4982 1.0575 6.0202 6.4486 10.2527 11.4591 12.4142 14.5987 16.6366 k = 0.1267 0.0736-0.5677 ( 520 PWs) bands (ev): -3.8389 -1.9396 5.5141 6.8119 8.6766 11.8382 13.2939 14.7676 18.8229 k = 0.1273 0.0740-0.2575 ( 525 PWs) bands (ev): -5.9918 2.1078 5.6819 8.0027 9.2885 11.8006 13.4880 14.9501 16.2973 k = 0.1286 0.3672-0.0497 ( 522 PWs) bands (ev): -5.4982 1.0575 6.0202 6.4486 10.2527 11.4591 12.4142 14.5987 16.6365 k = 0.1292 0.3675 0.2605 ( 519 PWs) bands (ev): -5.0655 1.9296 4.1045 4.9089 8.1218 11.2893 14.7604 14.8740 17.7932 k = 0.1273 0.3664-0.6701 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.1280 0.3668-0.3599 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.1267-0.5113 0.2575 ( 520 PWs) bands (ev): -3.8388 -1.9396 5.5141 6.8119 8.6766 11.8382 13.2939 14.7676 18.8229 k = 0.1273-0.5109 0.5677 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.1255-0.5120-0.3629 ( 510 PWs) bands (ev): -3.4959 -0.8306 4.2046 4.2949 6.6035 10.8966 16.9763 18.8839 19.6708 k = 0.1261-0.5116-0.0527 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.1273-0.2185 0.1551 ( 525 PWs) bands (ev): -5.9918 2.1078 5.6819 8.0027 9.2885 11.8006 13.4880 14.9501 16.2973 k = 0.1280-0.2181 0.4653 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.1261-0.2192-0.4653 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.1267-0.2188-0.1551 ( 525 PWs) bands (ev): -5.9918 2.1078 5.6819 8.0027 9.2885 11.8006 13.4880 14.9501 16.2973 k = 0.3826-0.0701-0.0497 ( 522 PWs) bands (ev): -5.4982 1.0575 6.0202 6.4486 10.2527 11.4591 12.4142 14.5987 16.6365 k = 0.3833-0.0698 0.2605 ( 519 PWs) bands (ev): -5.0655 1.9296 4.1045 4.9089 8.1218 11.2893 14.7604 14.8740 17.7932 k = 0.3814-0.0708-0.6701 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.3820-0.0705-0.3599 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.3833 0.2227-0.1521 ( 519 PWs) bands (ev): -5.0655 1.9296 4.1045 4.9089 8.1218 11.2893 14.7604 14.8740 17.7932 k = 0.3839 0.2231 0.1581 ( 522 PWs) bands (ev): -5.3526 1.3108 6.6337 6.6337 8.4952 10.7707 10.7707 12.9974 18.4444 k = 0.3820 0.2220-0.7725 ( 520 PWs) bands (ev): -4.2572 0.5261 2.8789 5.4510 8.2022 12.7724 12.8745 15.6037 18.6690 k = 0.3826 0.2223-0.4623 ( 510 PWs) bands (ev): -3.4959 -0.8306 4.2046 4.2949 6.6035 10.8966 16.9763 18.8839 19.6708 k = 0.3814-0.6557 0.1551 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.3820-0.6554 0.4653 ( 520 PWs) bands (ev): -4.2572 0.5261 2.8789 5.4510 8.2022 12.7724 12.8745 15.6037 18.6690 k = 0.3802-0.6564-0.4653 ( 520 PWs) bands (ev): -4.2572 0.5261 2.8789 5.4510 8.2022 12.7724 12.8745 15.6037 18.6690 k = 0.3808-0.6561-0.1551 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.3820-0.3629 0.0527 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181 17.0482 k = 0.3826-0.3626 0.3629 ( 510 PWs) bands (ev): -3.4959 -0.8306 4.2046 4.2949 6.6035 10.8966 16.9763 18.8839 19.6708 k = 0.3808-0.3636-0.5677 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468 18.4536 k = 0.3814-0.3633-0.2575 ( 520 PWs) bands (ev): -3.8389 -1.9396 5.5141 6.8119 8.6766 11.8382 13.2939 14.7676 18.8229 the Fermi energy is 10.7136 ev ! total energy = -25.42510781 Ry Harris-Foulkes estimate = -25.42510781 Ry estimated scf accuracy < 4.1E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.11171128 -0.06491152 -0.04601045 atom 2 type 1 force = 0.11171128 0.06491152 0.04601045 Total force = 0.193958 Total SCF correction = 0.000003 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 299.79 0.00173673 -0.00035176 -0.00024934 255.48 -51.75 -36.68 -0.00035176 0.00213771 -0.00014488 -51.75 314.47 -21.31 -0.00024934 -0.00014488 0.00223942 -36.68 -21.31 329.43 Entering Dynamics; it = 2 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 0.932269060 -0.010851768 -0.007692089 0.452208108 0.815322480 -0.007691761 0.452207985 0.262762373 0.771858885 new unit-cell volume = 204.7567 (a.u.)^3 new positions in cryst coord As 0.283819478 0.283819506 0.283819525 As -0.283819478 -0.283819506 -0.283819525 new positions in cart coord (alat unit) As 0.521287055 0.302901572 0.214702385 As -0.521287055 -0.302901572 -0.214702385 Ekin = 0.03043221 Ry T = 1067.7 K Etot = -24.60588486 new unit-cell volume = 204.75667 a.u.^3 ( 30.34181 Ang^3 ) density = 8.19822 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.932269060 -0.010851768 -0.007692089 0.452208108 0.815322480 -0.007691761 0.452207985 0.262762373 0.771858885 ATOMIC_POSITIONS (crystal) As 0.283819478 0.283819506 0.283819525 As -0.283819478 -0.283819506 -0.283819525 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 8.66610, renormalised to 10.00000 total cpu time spent up to now is 7.8 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 = 5.3 total cpu time spent up to now is 8.7 secs total energy = -25.36409091 Ry Harris-Foulkes estimate = -24.44606232 Ry estimated scf accuracy < 0.00992644 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.8 total cpu time spent up to now is 9.3 secs total energy = -25.37482535 Ry Harris-Foulkes estimate = -25.37664041 Ry estimated scf accuracy < 0.00396951 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 9.7 secs total energy = -25.37481348 Ry Harris-Foulkes estimate = -25.37508297 Ry estimated scf accuracy < 0.00054793 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 1.6 total cpu time spent up to now is 10.1 secs total energy = -25.37485632 Ry Harris-Foulkes estimate = -25.37487321 Ry estimated scf accuracy < 0.00003007 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 10.7 secs total energy = -25.37487646 Ry Harris-Foulkes estimate = -25.37487689 Ry estimated scf accuracy < 0.00000244 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.1 secs total energy = -25.37487570 Ry Harris-Foulkes estimate = -25.37487648 Ry estimated scf accuracy < 0.00000142 Ry iteration # 7 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.8 total cpu time spent up to now is 11.5 secs End of self-consistent calculation k = 0.1355 0.0787 0.0558 ( 531 PWs) bands (ev): -5.7521 7.8337 8.5868 8.5868 11.9288 14.4502 14.8759 14.8759 18.9891 k = 0.1381 0.0803 0.3776 ( 522 PWs) bands (ev): -4.4519 2.6123 7.7419 8.4914 12.4618 13.8089 14.0228 17.0351 18.9841 k = 0.1301 0.0756-0.5878 ( 520 PWs) bands (ev): -2.6091 -0.6674 7.3475 8.4666 10.5623 14.3993 14.9541 17.1995 21.5210 k = 0.1328 0.0772-0.2660 ( 525 PWs) bands (ev): -5.0747 4.0436 7.3981 9.9345 11.2208 14.2878 15.9992 17.3215 18.6785 k = 0.1381 0.3829-0.0493 ( 522 PWs) bands (ev): -4.4519 2.6123 7.7419 8.4914 12.4618 13.8089 14.0228 17.0351 18.9845 k = 0.1408 0.3844 0.2725 ( 519 PWs) bands (ev): -3.8809 3.8726 5.5015 6.3824 9.5204 13.3530 17.1250 17.6971 19.8894 k = 0.1328 0.3798-0.6929 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.1355 0.3813-0.3711 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3900 k = 0.1301-0.5296 0.2660 ( 520 PWs) bands (ev): -2.6091 -0.6674 7.3475 8.4666 10.5623 14.3993 14.9541 17.1995 21.5210 k = 0.1328-0.5280 0.5878 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.1248-0.5327-0.3776 ( 510 PWs) bands (ev): -2.1291 0.8630 5.3188 5.7175 8.0225 12.9694 19.5360 21.5425 22.6478 k = 0.1274-0.5311-0.0558 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3900 k = 0.1328-0.2254 0.1609 ( 525 PWs) bands (ev): -5.0747 4.0436 7.3981 9.9345 11.2208 14.2878 15.9992 17.3215 18.6785 k = 0.1355-0.2239 0.4827 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3900 k = 0.1274-0.2285-0.4827 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3900 k = 0.1301-0.2270-0.1609 ( 525 PWs) bands (ev): -5.0747 4.0436 7.3981 9.9345 11.2208 14.2878 15.9992 17.3215 18.6784 k = 0.4010-0.0696-0.0493 ( 522 PWs) bands (ev): -4.4519 2.6123 7.7419 8.4914 12.4618 13.8089 14.0228 17.0351 18.9845 k = 0.4037-0.0680 0.2725 ( 519 PWs) bands (ev): -3.8809 3.8726 5.5015 6.3824 9.5204 13.3530 17.1250 17.6971 19.8894 k = 0.3957-0.0727-0.6929 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.3984-0.0711-0.3711 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9499 19.3900 k = 0.4037 0.2346-0.1544 ( 519 PWs) bands (ev): -3.8809 3.8726 5.5015 6.3824 9.5204 13.3530 17.1250 17.6971 19.8894 k = 0.4064 0.2361 0.1674 ( 522 PWs) bands (ev): -4.0635 2.4506 8.4748 8.4748 11.0475 12.4211 12.4211 15.0027 21.1259 k = 0.3984 0.2315-0.7980 ( 520 PWs) bands (ev): -2.7177 1.7924 4.0294 7.0848 9.8128 14.7736 15.3921 18.3782 20.8064 k = 0.4010 0.2330-0.4762 ( 510 PWs) bands (ev): -2.1291 0.8631 5.3188 5.7175 8.0225 12.9694 19.5360 21.5425 22.6478 k = 0.3957-0.6779 0.1609 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.3984-0.6763 0.4827 ( 520 PWs) bands (ev): -2.7177 1.7924 4.0294 7.0848 9.8128 14.7736 15.3921 18.3782 20.8064 k = 0.3903-0.6810-0.4827 ( 520 PWs) bands (ev): -2.7177 1.7924 4.0294 7.0848 9.8128 14.7736 15.3921 18.3782 20.8064 k = 0.3930-0.6794-0.1609 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.3984-0.3737 0.0558 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9499 19.3900 k = 0.4010-0.3722 0.3776 ( 510 PWs) bands (ev): -2.1291 0.8631 5.3188 5.7175 8.0225 12.9694 19.5360 21.5425 22.6478 k = 0.3930-0.3768-0.5878 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611 21.1950 k = 0.3957-0.3753-0.2660 ( 520 PWs) bands (ev): -2.6091 -0.6674 7.3475 8.4666 10.5623 14.3993 14.9541 17.1995 21.5210 the Fermi energy is 12.4553 ev ! total energy = -25.37487589 Ry Harris-Foulkes estimate = -25.37487589 Ry estimated scf accuracy < 7.2E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.13007185 -0.07557807 -0.05357005 atom 2 type 1 force = 0.13007185 0.07557807 0.05357005 Total force = 0.225834 Total SCF correction = 0.000014 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 521.23 0.00311714 -0.00049762 -0.00035274 458.55 -73.20 -51.89 -0.00049762 0.00368438 -0.00020492 -73.20 541.99 -30.14 -0.00035274 -0.00020492 0.00382825 -51.89 -30.14 563.16 Entering Dynamics; it = 3 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 0.879345305 -0.027201701 -0.019281615 0.411796889 0.777438474 -0.019280427 0.411796452 0.239281376 0.739950985 new unit-cell volume = 180.0788 (a.u.)^3 new positions in cryst coord As 0.275031585 0.275031812 0.275031933 As -0.275031585 -0.275031812 -0.275031933 new positions in cart coord (alat unit) As 0.468362152 0.272149005 0.192904366 As -0.468362152 -0.272149005 -0.192904366 Ekin = 0.07434724 Ry T = 1838.1 K Etot = -24.60457477 new unit-cell volume = 180.07879 a.u.^3 ( 26.68492 Ang^3 ) density = 9.32170 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.879345305 -0.027201701 -0.019281615 0.411796889 0.777438474 -0.019280427 0.411796452 0.239281376 0.739950985 ATOMIC_POSITIONS (crystal) As 0.275031585 0.275031812 0.275031933 As -0.275031585 -0.275031812 -0.275031933 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 8.62966, renormalised to 10.00000 total cpu time spent up to now is 12.0 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 = 6.9 total cpu time spent up to now is 13.0 secs total energy = -25.30239889 Ry Harris-Foulkes estimate = -24.25923695 Ry estimated scf accuracy < 0.00874531 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 2.5 total cpu time spent up to now is 13.6 secs total energy = -25.30980277 Ry Harris-Foulkes estimate = -25.31092519 Ry estimated scf accuracy < 0.00246105 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 14.0 secs total energy = -25.30977167 Ry Harris-Foulkes estimate = -25.30995505 Ry estimated scf accuracy < 0.00032283 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 2.4 total cpu time spent up to now is 14.5 secs total energy = -25.30983351 Ry Harris-Foulkes estimate = -25.30984427 Ry estimated scf accuracy < 0.00001929 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.5 total cpu time spent up to now is 14.9 secs total energy = -25.30983565 Ry Harris-Foulkes estimate = -25.30983581 Ry estimated scf accuracy < 0.00000032 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs End of self-consistent calculation k = 0.1461 0.0849 0.0602 ( 531 PWs) bands (ev): -4.6704 10.5386 10.7212 10.7212 14.7865 17.5539 17.5540 17.6062 20.5639 k = 0.1535 0.0892 0.3925 ( 522 PWs) bands (ev): -3.1757 4.2504 10.0971 11.2196 14.7106 15.3596 16.6589 19.6035 20.7628 k = 0.1313 0.0763-0.6045 ( 520 PWs) bands (ev): -1.1874 0.7889 9.6637 10.6490 12.4869 16.6351 17.6016 20.4462 24.8602 k = 0.1387 0.0806-0.2722 ( 525 PWs) bands (ev): -3.9875 6.2785 9.4000 11.8962 13.6720 17.6215 18.9914 19.9687 21.4730 k = 0.1535 0.3999-0.0458 ( 522 PWs) bands (ev): -3.1757 4.2504 10.0971 11.2196 14.7105 15.3596 16.6589 19.6035 20.7627 k = 0.1609 0.4042 0.2865 ( 519 PWs) bands (ev): -2.3931 6.1095 7.4451 7.9813 10.8076 15.8470 19.7005 20.7018 21.8444 k = 0.1387 0.3913-0.7105 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3480 k = 0.1461 0.3956-0.3782 ( 521 PWs) bands (ev): -1.8042 2.5586 7.0648 10.1443 13.5351 17.5701 19.2280 20.0867 21.9687 k = 0.1313-0.5451 0.2722 ( 520 PWs) bands (ev): -1.1874 0.7889 9.6637 10.6490 12.4869 16.6351 17.6016 20.4462 24.8602 k = 0.1387-0.5408 0.6045 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3480 k = 0.1164-0.5538-0.3925 ( 510 PWs) bands (ev): -0.5058 3.1558 6.3677 7.2913 9.5809 15.7266 22.3640 24.0997 26.0208 k = 0.1238-0.5494-0.0602 ( 521 PWs) bands (ev): -1.8042 2.5586 7.0648 10.1443 13.5352 17.5701 19.2281 20.0868 21.9687 k = 0.1387-0.2301 0.1662 ( 525 PWs) bands (ev): -3.9875 6.2785 9.4000 11.8962 13.6721 17.6215 18.9914 19.9687 21.4730 k = 0.1461-0.2258 0.4985 ( 521 PWs) bands (ev): -1.8042 2.5586 7.0648 10.1443 13.5351 17.5701 19.2280 20.0868 21.9687 k = 0.1238-0.2387-0.4985 ( 521 PWs) bands (ev): -1.8042 2.5587 7.0648 10.1443 13.5352 17.5701 19.2281 20.0868 21.9687 k = 0.1313-0.2344-0.1662 ( 525 PWs) bands (ev): -3.9875 6.2785 9.4001 11.8962 13.6720 17.6215 18.9914 19.9688 21.4730 k = 0.4234-0.0646-0.0458 ( 522 PWs) bands (ev): -3.1757 4.2503 10.0971 11.2196 14.7106 15.3596 16.6589 19.6035 20.7628 k = 0.4309-0.0603 0.2865 ( 519 PWs) bands (ev): -2.3931 6.1095 7.4451 7.9813 10.8076 15.8470 19.7005 20.7019 21.8444 k = 0.4086-0.0733-0.7105 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3480 k = 0.4160-0.0690-0.3782 ( 521 PWs) bands (ev): -1.8042 2.5586 7.0648 10.1443 13.5352 17.5701 19.2280 20.0868 21.9687 k = 0.4309 0.2504-0.1518 ( 519 PWs) bands (ev): -2.3931 6.1095 7.4451 7.9813 10.8076 15.8470 19.7005 20.7019 21.8444 k = 0.4383 0.2547 0.1805 ( 522 PWs) bands (ev): -2.3376 3.8466 10.6090 10.6090 13.7251 14.0112 14.0112 16.7442 24.5892 k = 0.4160 0.2417-0.8165 ( 520 PWs) bands (ev): -0.5167 2.9306 5.4995 8.9534 11.3665 16.6441 18.2087 21.6895 23.1759 k = 0.4234 0.2461-0.4842 ( 510 PWs) bands (ev): -0.5058 3.1558 6.3677 7.2913 9.5809 15.7266 22.3640 24.0997 26.0209 k = 0.4086-0.6947 0.1662 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3481 k = 0.4160-0.6904 0.4985 ( 520 PWs) bands (ev): -0.5167 2.9306 5.4995 8.9534 11.3665 16.6441 18.2087 21.6895 23.1760 k = 0.3938-0.7033-0.4985 ( 520 PWs) bands (ev): -0.5167 2.9306 5.4995 8.9535 11.3666 16.6441 18.2087 21.6894 23.1759 k = 0.4012-0.6990-0.1662 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3480 k = 0.4160-0.3797 0.0602 ( 521 PWs) bands (ev): -1.8042 2.5586 7.0648 10.1443 13.5351 17.5701 19.2280 20.0868 21.9687 k = 0.4234-0.3753 0.3925 ( 510 PWs) bands (ev): -0.5058 3.1558 6.3677 7.2913 9.5809 15.7266 22.3640 24.0997 26.0209 k = 0.4012-0.3883-0.6045 ( 510 PWs) bands (ev): 0.2148 1.8487 5.2039 7.6915 12.9193 16.9846 18.4316 23.2002 24.3480 k = 0.4086-0.3840-0.2722 ( 520 PWs) bands (ev): -1.1874 0.7889 9.6637 10.6490 12.4869 16.6352 17.6016 20.4462 24.8602 the Fermi energy is 14.7246 ev ! total energy = -25.30983584 Ry Harris-Foulkes estimate = -25.30983584 Ry estimated scf accuracy < 2.5E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.10660001 -0.06193776 -0.04390568 atom 2 type 1 force = 0.10660001 0.06193776 0.04390568 Total force = 0.185081 Total SCF correction = 0.000033 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 822.22 0.00534301 -0.00028766 -0.00020395 785.98 -42.32 -30.00 -0.00028766 0.00567090 -0.00011836 -42.32 834.22 -17.41 -0.00020395 -0.00011836 0.00575406 -30.00 -17.41 846.45 Entering Dynamics; it = 4 time = 0.02178 pico-seconds new lattice vectors (alat unit) : 0.869580582 -0.045836028 -0.032491529 0.390772264 0.778181309 -0.032486776 0.390770557 0.227067038 0.745026421 new unit-cell volume = 183.1103 (a.u.)^3 new positions in cryst coord As 0.261876352 0.261877160 0.261877110 As -0.261876352 -0.261877160 -0.261877110 new positions in cart coord (alat unit) As 0.432390786 0.251248199 0.178089058 As -0.432390786 -0.251248199 -0.178089058 Ekin = 0.09820051 Ry T = 2373.9 K Etot = -24.59955987 new unit-cell volume = 183.11026 a.u.^3 ( 27.13414 Ang^3 ) density = 9.16737 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.869580582 -0.045836028 -0.032491529 0.390772264 0.778181309 -0.032486776 0.390770557 0.227067038 0.745026421 ATOMIC_POSITIONS (crystal) As 0.261876352 0.261877160 0.261877110 As -0.261876352 -0.261877160 -0.261877110 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.16555, renormalised to 10.00000 total cpu time spent up to now is 16.0 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 = 7.0 total cpu time spent up to now is 17.0 secs total energy = -25.35567682 Ry Harris-Foulkes estimate = -25.48702428 Ry estimated scf accuracy < 0.00181959 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 1.3 total cpu time spent up to now is 17.4 secs total energy = -25.35586881 Ry Harris-Foulkes estimate = -25.35588758 Ry estimated scf accuracy < 0.00010534 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.9 total cpu time spent up to now is 17.8 secs total energy = -25.35588114 Ry Harris-Foulkes estimate = -25.35588136 Ry estimated scf accuracy < 0.00000306 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 2.3 total cpu time spent up to now is 18.3 secs End of self-consistent calculation k = 0.1507 0.0876 0.0621 ( 531 PWs) bands (ev): -4.5512 10.2551 10.5070 10.5070 14.1892 17.7434 17.7436 18.0128 19.4420 k = 0.1633 0.0949 0.3888 ( 522 PWs) bands (ev): -3.0313 3.9054 10.5075 11.9981 13.8474 14.1060 16.0792 19.4558 20.3142 k = 0.1255 0.0729-0.5914 ( 520 PWs) bands (ev): -1.1575 0.7081 9.9343 10.9839 11.7671 15.7881 17.6998 20.4010 24.4687 k = 0.1381 0.0802-0.2647 ( 525 PWs) bands (ev): -3.9322 6.1526 9.2988 11.3976 13.6652 17.7145 19.0866 19.6149 20.6991 k = 0.1633 0.3983-0.0392 ( 522 PWs) bands (ev): -3.0313 3.9054 10.5075 11.9981 13.8474 14.1059 16.0791 19.4558 20.3141 k = 0.1759 0.4056 0.2875 ( 519 PWs) bands (ev): -2.1523 5.8950 7.6785 7.8095 9.9215 16.3402 19.1567 19.7977 20.1954 k = 0.1381 0.3836-0.6927 ( 510 PWs) bands (ev): 0.5507 1.6248 5.0588 7.6986 12.6539 16.2099 18.1834 23.1475 23.5083 k = 0.1507 0.3909-0.3660 ( 521 PWs) bands (ev): -1.7842 2.4357 7.4226 9.6166 13.7600 16.9442 19.5280 19.6599 21.1800 k = 0.1255-0.5339 0.2647 ( 520 PWs) bands (ev): -1.1574 0.7081 9.9342 10.9839 11.7670 15.7881 17.6997 20.4010 24.4687 k = 0.1381-0.5265 0.5914 ( 510 PWs) bands (ev): 0.5507 1.6248 5.0588 7.6986 12.6539 16.2098 18.1834 23.1475 23.5084 k = 0.1003-0.5485-0.3888 ( 510 PWs) bands (ev): -0.4478 3.9502 5.4305 7.0614 9.0965 16.5844 21.6910 22.4413 25.2293 k = 0.1129-0.5412-0.0621 ( 521 PWs) bands (ev): -1.7842 2.4358 7.4226 9.6166 13.7601 16.9442 19.5280 19.6598 21.1801 k = 0.1381-0.2232 0.1634 ( 525 PWs) bands (ev): -3.9322 6.1526 9.2988 11.3975 13.6652 17.7145 19.0866 19.6149 20.6991 k = 0.1507-0.2158 0.4901 ( 521 PWs) bands (ev): -1.7842 2.4357 7.4226 9.6167 13.7599 16.9441 19.5280 19.6599 21.1801 k = 0.1129-0.2378-0.4901 ( 521 PWs) bands (ev): -1.7842 2.4358 7.4226 9.6166 13.7601 16.9441 19.5280 19.6599 21.1803 k = 0.1255-0.2305-0.1634 ( 525 PWs) bands (ev): -3.9322 6.1526 9.2989 11.3976 13.6651 17.7145 19.0866 19.6150 20.6991 k = 0.4269-0.0554-0.0392 ( 522 PWs) bands (ev): -3.0313 3.9053 10.5075 11.9981 13.8474 14.1062 16.0793 19.4559 20.3142 k = 0.4395-0.0480 0.2875 ( 519 PWs) bands (ev): -2.1522 5.8948 7.6784 7.8096 9.9215 16.3402 19.1567 19.7979 20.1955 k = 0.4017-0.0700-0.6927 ( 510 PWs) bands (ev): 0.5508 1.6247 5.0588 7.6986 12.6538 16.2098 18.1833 23.1477 23.5085 k = 0.4143-0.0627-0.3660 ( 521 PWs) bands (ev): -1.7842 2.4358 7.4226 9.6167 13.7601 16.9441 19.5280 19.6600 21.1804 k = 0.4395 0.2554-0.1405 ( 519 PWs) bands (ev): -2.1522 5.8949 7.6784 7.8095 9.9215 16.3402 19.1567 19.7978 20.1954 k = 0.4520 0.2627 0.1862 ( 522 PWs) bands (ev): -1.8715 3.7282 10.5226 10.5227 13.1442 13.1443 13.2548 15.2158 24.6901 k = 0.4143 0.2407-0.7940 ( 520 PWs) bands (ev): 0.3299 2.2295 5.5605 8.8270 10.4996 15.7105 17.4736 20.9533 23.6039 k = 0.4269 0.2480-0.4673 ( 510 PWs) bands (ev): -0.4477 3.9502 5.4305 7.0613 9.0965 16.5844 21.6910 22.4413 25.2294 k = 0.4017-0.6768 0.1634 ( 510 PWs) bands (ev): 0.5507 1.6248 5.0587 7.6986 12.6538 16.2097 18.1833 23.1476 23.5086 k = 0.4143-0.6695 0.4901 ( 520 PWs) bands (ev): 0.3299 2.2295 5.5605 8.8270 10.4995 15.7105 17.4735 20.9535 23.6038 k = 0.3765-0.6914-0.4901 ( 520 PWs) bands (ev): 0.3299 2.2294 5.5605 8.8271 10.4997 15.7105 17.4736 20.9531 23.6039 k = 0.3891-0.6841-0.1634 ( 510 PWs) bands (ev): 0.5507 1.6247 5.0588 7.6986 12.6538 16.2100 18.1834 23.1475 23.5083 k = 0.4143-0.3661 0.0621 ( 521 PWs) bands (ev): -1.7842 2.4357 7.4226 9.6167 13.7600 16.9441 19.5280 19.6600 21.1803 k = 0.4269-0.3588 0.3888 ( 510 PWs) bands (ev): -0.4477 3.9501 5.4305 7.0613 9.0964 16.5844 21.6910 22.4413 25.2295 k = 0.3891-0.3807-0.5914 ( 510 PWs) bands (ev): 0.5508 1.6247 5.0588 7.6986 12.6538 16.2100 18.1834 23.1476 23.5084 k = 0.4017-0.3734-0.2647 ( 520 PWs) bands (ev): -1.1575 0.7080 9.9343 10.9839 11.7672 15.7882 17.6999 20.4009 24.4687 the Fermi energy is 13.8558 ev ! total energy = -25.35588195 Ry Harris-Foulkes estimate = -25.35588196 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.03556826 -0.02067346 -0.01465083 atom 2 type 1 force = 0.03556826 0.02067346 0.01465083 Total force = 0.061760 Total SCF correction = 0.000084 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 657.10 0.00459309 0.00014734 0.00010449 675.67 21.67 15.37 0.00014734 0.00442507 0.00006060 21.67 650.95 8.91 0.00010449 0.00006060 0.00438250 15.37 8.91 644.69 Entering Dynamics; it = 5 time = 0.02904 pico-seconds new lattice vectors (alat unit) : 0.895661181 -0.053057730 -0.037610900 0.397412550 0.804413872 -0.037604648 0.397410440 0.230925961 0.771474605 new unit-cell volume = 203.0072 (a.u.)^3 new positions in cryst coord As 0.247574298 0.247575210 0.247575190 As -0.247574298 -0.247575210 -0.247575190 new positions in cart coord (alat unit) As 0.418521149 0.243188741 0.172376501 As -0.418521149 -0.243188741 -0.172376501 Ekin = 0.13814828 Ry T = 2992.2 K Etot = -24.59535443 new unit-cell volume = 203.00718 a.u.^3 ( 30.08256 Ang^3 ) density = 8.26887 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.895661181 -0.053057730 -0.037610900 0.397412550 0.804413872 -0.037604648 0.397410440 0.230925961 0.771474605 ATOMIC_POSITIONS (crystal) As 0.247574298 0.247575210 0.247575190 As -0.247574298 -0.247575210 -0.247575190 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.98007, renormalised to 10.00000 total cpu time spent up to now is 18.8 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 = 8.3 total cpu time spent up to now is 19.9 secs total energy = -25.42523253 Ry Harris-Foulkes estimate = -26.17451112 Ry estimated scf accuracy < 0.00376204 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -25.42775411 Ry Harris-Foulkes estimate = -25.42809937 Ry estimated scf accuracy < 0.00092643 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.26E-06, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -25.42773877 Ry Harris-Foulkes estimate = -25.42778899 Ry estimated scf accuracy < 0.00011607 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -25.42775308 Ry Harris-Foulkes estimate = -25.42775408 Ry estimated scf accuracy < 0.00000255 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 2.9 total cpu time spent up to now is 21.7 secs total energy = -25.42775357 Ry Harris-Foulkes estimate = -25.42775385 Ry estimated scf accuracy < 0.00000054 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.8 total cpu time spent up to now is 22.2 secs End of self-consistent calculation k = 0.1472 0.0855 0.0606 ( 531 PWs) bands (ev): -5.1341 7.8604 8.9769 8.9770 11.9856 15.9535 15.9537 15.9915 17.4932 k = 0.1609 0.0935 0.3752 ( 522 PWs) bands (ev): -3.7204 2.5151 9.0814 10.9812 11.4721 12.1450 13.5090 17.8948 18.5843 k = 0.1198 0.0696-0.5686 ( 520 PWs) bands (ev): -2.0162 -0.3522 8.6677 9.6737 9.8682 13.7512 15.4384 17.7858 22.1346 k = 0.1335 0.0776-0.2540 ( 525 PWs) bands (ev): -4.5737 4.4989 7.9445 9.7001 12.0024 14.9506 17.4132 17.5106 18.0998 k = 0.1609 0.3850-0.0361 ( 522 PWs) bands (ev): -3.7204 2.5152 9.0814 10.9812 11.4720 12.1449 13.5089 17.8948 18.5843 k = 0.1745 0.3930 0.2785 ( 519 PWs) bands (ev): -2.9026 4.0741 6.4386 6.7026 8.3253 15.1760 16.9714 17.1861 17.2711 k = 0.1335 0.3691-0.6653 ( 510 PWs) bands (ev): -0.4787 0.4150 4.1107 6.4821 10.7891 14.0811 16.6293 20.4281 20.5258 k = 0.1472 0.3771-0.3507 ( 521 PWs) bands (ev): -2.6031 1.1740 6.3527 8.1148 11.9484 14.7746 17.0393 18.0397 18.5838 k = 0.1198-0.5135 0.2540 ( 520 PWs) bands (ev): -2.0161 -0.3522 8.6677 9.6737 9.8681 13.7511 15.4383 17.7859 22.1346 k = 0.1335-0.5055 0.5686 ( 510 PWs) bands (ev): -0.4787 0.4151 4.1107 6.4821 10.7891 14.0809 16.6292 20.4283 20.5259 k = 0.0924-0.5294-0.3752 ( 510 PWs) bands (ev): -1.4429 2.8647 3.9635 5.8966 7.6618 15.4158 19.1276 19.3169 22.0728 k = 0.1061-0.5214-0.0606 ( 521 PWs) bands (ev): -2.6031 1.1740 6.3527 8.1148 11.9485 14.7746 17.0394 18.0397 18.5838 k = 0.1335-0.2140 0.1573 ( 525 PWs) bands (ev): -4.5737 4.4989 7.9445 9.7000 12.0025 14.9506 17.4131 17.5105 18.0998 k = 0.1472-0.2060 0.4719 ( 521 PWs) bands (ev): -2.6031 1.1739 6.3528 8.1149 11.9483 14.7746 17.0395 18.0396 18.5839 k = 0.1061-0.2299-0.4719 ( 521 PWs) bands (ev): -2.6032 1.1740 6.3527 8.1148 11.9486 14.7745 17.0395 18.0396 18.5840 k = 0.1198-0.2219-0.1573 ( 525 PWs) bands (ev): -4.5737 4.4989 7.9446 9.7001 12.0023 14.9506 17.4132 17.5107 18.0997 k = 0.4142-0.0509-0.0361 ( 522 PWs) bands (ev): -3.7205 2.5150 9.0815 10.9812 11.4721 12.1452 13.5090 17.8949 18.5844 k = 0.4278-0.0430 0.2785 ( 519 PWs) bands (ev): -2.9025 4.0739 6.4385 6.7027 8.3254 15.1761 16.9714 17.1861 17.2712 k = 0.3868-0.0668-0.6653 ( 510 PWs) bands (ev): -0.4786 0.4149 4.1107 6.4821 10.7890 14.0811 16.6291 20.4284 20.5261 k = 0.4005-0.0589-0.3507 ( 521 PWs) bands (ev): -2.6032 1.1740 6.3527 8.1149 11.9485 14.7745 17.0396 18.0396 18.5841 k = 0.4278 0.2486-0.1328 ( 519 PWs) bands (ev): -2.9026 4.0740 6.4385 6.7027 8.3253 15.1761 16.9714 17.1861 17.2712 k = 0.4415 0.2566 0.1818 ( 522 PWs) bands (ev): -2.5776 2.3473 9.1115 9.1116 11.3383 11.3545 11.3546 12.7042 22.2993 k = 0.4005 0.2327-0.7620 ( 520 PWs) bands (ev): -0.4175 0.6935 4.6624 7.5581 8.7433 13.6536 15.0704 18.3650 22.0384 k = 0.4142 0.2407-0.4474 ( 510 PWs) bands (ev): -1.4428 2.8646 3.9635 5.8966 7.6618 15.4158 19.1277 19.3169 22.0729 k = 0.3868-0.6499 0.1573 ( 510 PWs) bands (ev): -0.4787 0.4150 4.1107 6.4821 10.7890 14.0809 16.6291 20.4284 20.5260 k = 0.4005-0.6420 0.4719 ( 520 PWs) bands (ev): -0.4175 0.6936 4.6624 7.5580 8.7432 13.6536 15.0704 18.3652 22.0384 k = 0.3594-0.6658-0.4719 ( 520 PWs) bands (ev): -0.4175 0.6934 4.6624 7.5582 8.7434 13.6536 15.0705 18.3648 22.0383 k = 0.3731-0.6579-0.1573 ( 510 PWs) bands (ev): -0.4787 0.4149 4.1107 6.4822 10.7890 14.0813 16.6293 20.4281 20.5260 k = 0.4005-0.3504 0.0606 ( 521 PWs) bands (ev): -2.6031 1.1739 6.3528 8.1149 11.9484 14.7745 17.0396 18.0396 18.5840 k = 0.4142-0.3425 0.3752 ( 510 PWs) bands (ev): -1.4427 2.8645 3.9635 5.8965 7.6618 15.4159 19.1277 19.3169 22.0730 k = 0.3731-0.3663-0.5686 ( 510 PWs) bands (ev): -0.4786 0.4149 4.1107 6.4821 10.7890 14.0812 16.6292 20.4282 20.5261 k = 0.3868-0.3584-0.2540 ( 520 PWs) bands (ev): -2.0162 -0.3523 8.6678 9.6737 9.8683 13.7512 15.4385 17.7858 22.1346 the Fermi energy is 12.0008 ev ! total energy = -25.42775362 Ry Harris-Foulkes estimate = -25.42775362 Ry estimated scf accuracy < 6.1E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00641936 0.00372949 0.00264384 atom 2 type 1 force = -0.00641936 -0.00372949 -0.00264384 Total force = 0.011145 Total SCF correction = 0.000009 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 345.16 0.00249149 0.00017008 0.00012010 366.51 25.02 17.67 0.00017008 0.00229848 0.00007048 25.02 338.12 10.37 0.00012010 0.00007048 0.00224904 17.67 10.37 330.85 Entering Dynamics; it = 6 time = 0.03630 pico-seconds new lattice vectors (alat unit) : 0.917617985 -0.049391277 -0.035019595 0.411470394 0.821683745 -0.035002464 0.411462097 0.239104290 0.786904993 new unit-cell volume = 215.7042 (a.u.)^3 new positions in cryst coord As 0.234421031 0.234422270 0.234422139 As -0.234421031 -0.234422270 -0.234422139 new positions in cart coord (alat unit) As 0.408022603 0.237093954 0.168053265 As -0.408022603 -0.237093954 -0.168053265 Ekin = 0.14832005 Ry T = 3434.6 K Etot = -24.58942607 new unit-cell volume = 215.70425 a.u.^3 ( 31.96407 Ang^3 ) density = 7.78214 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.917617985 -0.049391277 -0.035019595 0.411470394 0.821683745 -0.035002464 0.411462097 0.239104290 0.786904993 ATOMIC_POSITIONS (crystal) As 0.234421031 0.234422270 0.234422139 As -0.234421031 -0.234422270 -0.234422139 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.58861, renormalised to 10.00000 total cpu time spent up to now is 22.7 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 = 7.0 total cpu time spent up to now is 23.7 secs total energy = -25.44782661 Ry Harris-Foulkes estimate = -25.87646341 Ry estimated scf accuracy < 0.00269612 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 2.2 total cpu time spent up to now is 24.2 secs total energy = -25.44858315 Ry Harris-Foulkes estimate = -25.44876741 Ry estimated scf accuracy < 0.00048253 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 24.6 secs total energy = -25.44860182 Ry Harris-Foulkes estimate = -25.44860717 Ry estimated scf accuracy < 0.00001887 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.9 total cpu time spent up to now is 25.1 secs total energy = -25.44860561 Ry Harris-Foulkes estimate = -25.44860593 Ry estimated scf accuracy < 0.00000069 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.1429 0.0831 0.0589 ( 531 PWs) bands (ev): -5.5675 6.6221 8.0644 8.0646 10.8939 14.3881 14.5886 14.5893 16.9088 k = 0.1551 0.0901 0.3681 ( 522 PWs) bands (ev): -4.2407 1.7759 8.0720 9.1997 11.1689 11.4514 12.2715 16.4613 17.6364 k = 0.1186 0.0689-0.5595 ( 520 PWs) bands (ev): -2.6174 -0.9751 7.6425 8.5400 9.2084 12.9978 13.9746 16.4868 20.7714 k = 0.1308 0.0760-0.2503 ( 525 PWs) bands (ev): -5.0186 3.5020 7.0916 8.8878 10.9011 13.7706 15.4545 16.2231 17.6046 k = 0.1551 0.3771-0.0369 ( 522 PWs) bands (ev): -4.2407 1.7761 8.0719 9.1997 11.1686 11.4513 12.2714 16.4614 17.6363 k = 0.1673 0.3842 0.2723 ( 519 PWs) bands (ev): -3.5096 3.0833 5.7510 5.7515 7.8668 13.6866 15.8157 15.8611 16.7386 k = 0.1308 0.3630-0.6552 ( 510 PWs) bands (ev): -1.3369 -0.2426 3.5873 5.7626 9.8032 13.0487 15.6298 18.8703 19.2300 k = 0.1429 0.3701-0.3460 ( 521 PWs) bands (ev): -3.1558 0.4097 5.4535 7.5078 10.7383 13.7821 15.6417 16.6707 17.6225 k = 0.1186-0.5051 0.2503 ( 520 PWs) bands (ev): -2.6173 -0.9752 7.6424 8.5401 9.2082 12.9977 13.9744 16.4871 20.7714 k = 0.1308-0.4980 0.5595 ( 510 PWs) bands (ev): -1.3368 -0.2425 3.5873 5.7626 9.8033 13.0482 15.6296 18.8705 19.2306 k = 0.0942-0.5192-0.3680 ( 510 PWs) bands (ev): -2.1212 1.5397 3.8082 5.2258 7.0012 13.9835 17.8688 18.5030 20.4876 k = 0.1064-0.5122-0.0589 ( 521 PWs) bands (ev): -3.1559 0.4099 5.4534 7.5076 10.7386 13.7820 15.6416 16.6708 17.6227 k = 0.1308-0.2110 0.1546 ( 525 PWs) bands (ev): -5.0185 3.5019 7.0916 8.8878 10.9014 13.7706 15.4544 16.2229 17.6045 k = 0.1429-0.2040 0.4638 ( 521 PWs) bands (ev): -3.1557 0.4096 5.4535 7.5080 10.7382 13.7818 15.6420 16.6706 17.6226 k = 0.1064-0.2252-0.4638 ( 521 PWs) bands (ev): -3.1560 0.4101 5.4533 7.5077 10.7387 13.7817 15.6417 16.6708 17.6231 k = 0.1186-0.2181-0.1546 ( 525 PWs) bands (ev): -5.0186 3.5021 7.0916 8.8879 10.9008 13.7706 15.4546 16.2233 17.6046 k = 0.4045-0.0520-0.0368 ( 522 PWs) bands (ev): -4.2407 1.7758 8.0721 9.1997 11.1691 11.4515 12.2715 16.4613 17.6366 k = 0.4166-0.0449 0.2723 ( 519 PWs) bands (ev): -3.5094 3.0827 5.7508 5.7519 7.8669 13.6867 15.8155 15.8615 16.7384 k = 0.3801-0.0661-0.6552 ( 510 PWs) bands (ev): -1.3365 -0.2428 3.5873 5.7624 9.8028 13.0482 15.6294 18.8712 19.2305 k = 0.3923-0.0591-0.3460 ( 521 PWs) bands (ev): -3.1559 0.4100 5.4533 7.5078 10.7385 13.7814 15.6420 16.6708 17.6231 k = 0.4166 0.2421-0.1326 ( 519 PWs) bands (ev): -3.5095 3.0830 5.7508 5.7517 7.8668 13.6867 15.8156 15.8613 16.7385 k = 0.4288 0.2492 0.1766 ( 522 PWs) bands (ev): -3.2830 1.6786 8.1348 8.1348 9.9163 10.6912 10.6917 12.1403 20.7486 k = 0.3923 0.2280-0.7509 ( 520 PWs) bands (ev): -1.5685 0.3795 4.0084 6.7495 8.0712 12.8042 13.8052 17.1710 20.1149 k = 0.4045 0.2350-0.4417 ( 510 PWs) bands (ev): -2.1209 1.5394 3.8082 5.2256 7.0011 13.9835 17.8688 18.5029 20.4880 k = 0.3801-0.6401 0.1546 ( 510 PWs) bands (ev): -1.3366 -0.2426 3.5873 5.7625 9.8031 13.0480 15.6294 18.8709 19.2308 k = 0.3923-0.6331 0.4638 ( 520 PWs) bands (ev): -1.5685 0.3797 4.0083 6.7494 8.0710 12.8042 13.8051 17.1716 20.1148 k = 0.3558-0.6543-0.4638 ( 520 PWs) bands (ev): -1.5685 0.3794 4.0084 6.7497 8.0715 12.8042 13.8053 17.1705 20.1150 k = 0.3679-0.6472-0.1546 ( 510 PWs) bands (ev): -1.3367 -0.2427 3.5874 5.7626 9.8030 13.0489 15.6298 18.8706 19.2298 k = 0.3923-0.3461 0.0589 ( 521 PWs) bands (ev): -3.1558 0.4098 5.4534 7.5080 10.7382 13.7815 15.6422 16.6707 17.6228 k = 0.4045-0.3390 0.3681 ( 510 PWs) bands (ev): -2.1207 1.5391 3.8082 5.2255 7.0010 13.9834 17.8688 18.5028 20.4884 k = 0.3679-0.3602-0.5595 ( 510 PWs) bands (ev): -1.3365 -0.2428 3.5873 5.7625 9.8028 13.0487 15.6296 18.8710 19.2301 k = 0.3801-0.3531-0.2503 ( 520 PWs) bands (ev): -2.6175 -0.9750 7.6426 8.5400 9.2085 12.9979 13.9748 16.4866 20.7713 the Fermi energy is 11.1551 ev ! total energy = -25.44860564 Ry Harris-Foulkes estimate = -25.44860565 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01556542 0.00901506 0.00640581 atom 2 type 1 force = -0.01556542 -0.00901506 -0.00640581 Total force = 0.027003 Total SCF correction = 0.000050 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 256.08 0.00201975 0.00032550 0.00023027 297.12 47.88 33.87 0.00032550 0.00164832 0.00013494 47.88 242.48 19.85 0.00023027 0.00013494 0.00155437 33.87 19.85 228.66 Entering Dynamics; it = 7 time = 0.04356 pico-seconds new lattice vectors (alat unit) : 0.928119557 -0.034353678 -0.024374839 0.429735074 0.823365326 -0.024332084 0.429715153 0.249736042 0.784960046 new unit-cell volume = 214.7912 (a.u.)^3 new positions in cryst coord As 0.222423303 0.222423613 0.222423973 As -0.222423303 -0.222423613 -0.222423973 new positions in cart coord (alat unit) As 0.397597597 0.231042114 0.163760370 As -0.397597597 -0.231042114 -0.163760370 Ekin = 0.11335712 Ry T = 3525.0 K Etot = -24.60208455 new unit-cell volume = 214.79117 a.u.^3 ( 31.82877 Ang^3 ) density = 7.81522 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.928119557 -0.034353678 -0.024374839 0.429735074 0.823365326 -0.024332084 0.429715153 0.249736042 0.784960046 ATOMIC_POSITIONS (crystal) As 0.222423303 0.222423613 0.222423973 As -0.222423303 -0.222423613 -0.222423973 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.95749, renormalised to 10.00000 total cpu time spent up to now is 25.9 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 27.0 secs total energy = -25.43121420 Ry Harris-Foulkes estimate = -25.40166381 Ry estimated scf accuracy < 0.00124537 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27.4 secs total energy = -25.43132582 Ry Harris-Foulkes estimate = -25.43132873 Ry estimated scf accuracy < 0.00003486 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 2.2 total cpu time spent up to now is 27.8 secs total energy = -25.43133119 Ry Harris-Foulkes estimate = -25.43133114 Ry estimated scf accuracy < 0.00000134 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.8 total cpu time spent up to now is 28.3 secs End of self-consistent calculation k = 0.1392 0.0809 0.0573 ( 531 PWs) bands (ev): -5.7640 6.9376 7.9653 7.9656 10.9373 13.9000 14.2795 14.2812 17.6071 k = 0.1476 0.0857 0.3697 ( 522 PWs) bands (ev): -4.4764 1.9031 7.7393 8.3689 11.3768 12.5223 12.5922 16.0639 17.7277 k = 0.1224 0.0712-0.5674 ( 520 PWs) bands (ev): -2.8126 -1.0053 7.1624 8.2446 9.5610 13.6907 13.7566 16.6969 20.6668 k = 0.1308 0.0760-0.2550 ( 525 PWs) bands (ev): -5.1716 3.4462 6.9299 9.1171 10.7228 14.1486 14.7167 16.3841 18.0072 k = 0.1476 0.3772-0.0415 ( 522 PWs) bands (ev): -4.4764 1.9034 7.7392 8.3688 11.3761 12.5219 12.5919 16.0640 17.7273 k = 0.1559 0.3821 0.2708 ( 519 PWs) bands (ev): -3.8325 3.1772 5.3720 5.7629 8.4643 12.9549 15.9987 16.1310 18.0051 k = 0.1308 0.3675-0.6662 ( 510 PWs) bands (ev): -1.7520 -0.2303 3.5798 5.7325 9.9250 13.3779 15.4909 18.8898 19.8063 k = 0.1392 0.3724-0.3539 ( 521 PWs) bands (ev): -3.3088 0.3340 5.0138 7.8826 10.4473 14.1809 15.7458 16.2229 18.1731 k = 0.1224-0.5118 0.2551 ( 520 PWs) bands (ev): -2.8121 -1.0057 7.1621 8.2448 9.5606 13.6903 13.7560 16.6974 20.6670 k = 0.1308-0.5070 0.5674 ( 510 PWs) bands (ev): -1.7518 -0.2304 3.5798 5.7324 9.9248 13.3767 15.4905 18.8898 19.8077 k = 0.1057-0.5215-0.3697 ( 510 PWs) bands (ev): -2.3217 0.8886 4.4432 5.1918 7.2441 13.0525 18.2564 19.7341 20.8816 k = 0.1141-0.5167-0.0573 ( 521 PWs) bands (ev): -3.3090 0.3346 5.0136 7.8823 10.4477 14.1810 15.7457 16.2231 18.1736 k = 0.1308-0.2155 0.1562 ( 525 PWs) bands (ev): -5.1715 3.4459 6.9298 9.1169 10.7237 14.1484 14.7168 16.3835 18.0071 k = 0.1392-0.2106 0.4685 ( 521 PWs) bands (ev): -3.3087 0.3339 5.0137 7.8832 10.4467 14.1802 15.7465 16.2227 18.1734 k = 0.1140-0.2252-0.4685 ( 521 PWs) bands (ev): -3.3092 0.3350 5.0133 7.8825 10.4477 14.1804 15.7464 16.2230 18.1744 k = 0.1224-0.2203-0.1562 ( 525 PWs) bands (ev): -5.1717 3.4465 6.9300 9.1172 10.7221 14.1487 14.7166 16.3846 18.0073 k = 0.4008-0.0586-0.0415 ( 522 PWs) bands (ev): -4.4765 1.9028 7.7395 8.3690 11.3774 12.5227 12.5925 16.0638 17.7281 k = 0.4092-0.0537 0.2708 ( 519 PWs) bands (ev): -3.8321 3.1759 5.3728 5.7624 8.4644 12.9550 15.9980 16.1321 18.0046 k = 0.3840-0.0683-0.6662 ( 510 PWs) bands (ev): -1.7511 -0.2310 3.5799 5.7322 9.9241 13.3765 15.4901 18.8913 19.8075 k = 0.3924-0.0634-0.3539 ( 521 PWs) bands (ev): -3.3092 0.3348 5.0132 7.8830 10.4472 14.1798 15.7471 16.2229 18.1747 k = 0.4092 0.2378-0.1404 ( 519 PWs) bands (ev): -3.8324 3.1765 5.3724 5.7627 8.4644 12.9549 15.9984 16.1316 18.0048 k = 0.4175 0.2426 0.1720 ( 522 PWs) bands (ev): -3.8082 1.9610 7.8983 7.8983 9.6992 11.2311 11.2325 13.2058 20.4459 k = 0.3924 0.2280-0.7651 ( 520 PWs) bands (ev): -2.3897 0.9661 3.7865 6.5946 8.5803 13.3660 13.9927 17.4103 19.7900 k = 0.4008 0.2329-0.4527 ( 510 PWs) bands (ev): -2.3210 0.8879 4.4433 5.1914 7.2438 13.0524 18.2563 19.7339 20.8824 k = 0.3840-0.6513 0.1562 ( 510 PWs) bands (ev): -1.7514 -0.2308 3.5799 5.7323 9.9244 13.3761 15.4901 18.8905 19.8082 k = 0.3924-0.6464 0.4686 ( 520 PWs) bands (ev): -2.3896 0.9664 3.7865 6.5942 8.5797 13.3659 13.9926 17.4112 19.7900 k = 0.3673-0.6610-0.4685 ( 520 PWs) bands (ev): -2.3898 0.9659 3.7866 6.5949 8.5808 13.3662 13.9928 17.4094 19.7901 k = 0.3757-0.6561-0.1561 ( 510 PWs) bands (ev): -1.7519 -0.2305 3.5799 5.7324 9.9247 13.3782 15.4909 18.8904 19.8057 k = 0.3924-0.3549 0.0573 ( 521 PWs) bands (ev): -3.3089 0.3343 5.0134 7.8834 10.4467 14.1797 15.7472 16.2227 18.1742 k = 0.4008-0.3501 0.3697 ( 510 PWs) bands (ev): -2.3204 0.8872 4.4434 5.1910 7.2435 13.0524 18.2562 19.7337 20.8832 k = 0.3756-0.3646-0.5674 ( 510 PWs) bands (ev): -1.7514 -0.2308 3.5799 5.7322 9.9242 13.3775 15.4905 18.8912 19.8062 k = 0.3840-0.3598-0.2550 ( 520 PWs) bands (ev): -2.8130 -1.0050 7.1627 8.2444 9.5614 13.6910 13.7571 16.6964 20.6666 the Fermi energy is 11.3625 ev ! total energy = -25.43133136 Ry Harris-Foulkes estimate = -25.43133136 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.07280848 0.04216663 0.02996436 atom 2 type 1 force = -0.07280848 -0.04216663 -0.02996436 Total force = 0.126309 Total SCF correction = 0.000012 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 324.50 0.00228247 0.00008833 0.00006214 335.76 12.99 9.14 0.00008833 0.00218012 0.00003771 12.99 320.71 5.55 0.00006214 0.00003771 0.00215520 9.14 5.55 317.04 Entering Dynamics; it = 8 time = 0.05082 pico-seconds new lattice vectors (alat unit) : 0.932462129 -0.011731864 -0.008362691 0.451539089 0.815921685 -0.008271625 0.451500623 0.262435532 0.772633129 new unit-cell volume = 205.3633 (a.u.)^3 new positions in cryst coord As 0.212919382 0.212907837 0.212914273 As -0.212919382 -0.212907837 -0.212914273 new positions in cart coord (alat unit) As 0.390806398 0.227094450 0.160962948 As -0.390806398 -0.227094450 -0.160962948 Ekin = 0.10076567 Ry T = 3526.5 K Etot = -24.60050523 new unit-cell volume = 205.36329 a.u.^3 ( 30.43170 Ang^3 ) density = 8.17400 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.932462129 -0.011731864 -0.008362691 0.451539089 0.815921685 -0.008271625 0.451500623 0.262435532 0.772633129 ATOMIC_POSITIONS (crystal) As 0.212919382 0.212907837 0.212914273 As -0.212919382 -0.212907837 -0.212914273 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.54094, renormalised to 10.00000 total cpu time spent up to now is 28.8 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 = 6.8 total cpu time spent up to now is 29.8 secs total energy = -25.35910533 Ry Harris-Foulkes estimate = -25.04025876 Ry estimated scf accuracy < 0.00170458 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 2.6 total cpu time spent up to now is 30.4 secs total energy = -25.36036239 Ry Harris-Foulkes estimate = -25.36055828 Ry estimated scf accuracy < 0.00039554 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 1.2 total cpu time spent up to now is 30.8 secs total energy = -25.36038295 Ry Harris-Foulkes estimate = -25.36039726 Ry estimated scf accuracy < 0.00003221 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 31.2 secs total energy = -25.36038730 Ry Harris-Foulkes estimate = -25.36038778 Ry estimated scf accuracy < 0.00000119 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.5 total cpu time spent up to now is 31.7 secs End of self-consistent calculation k = 0.1355 0.0788 0.0558 ( 531 PWs) bands (ev): -5.8460 7.9036 8.3856 8.3857 11.8348 14.3276 14.6957 14.6987 19.0795 k = 0.1384 0.0804 0.3771 ( 522 PWs) bands (ev): -4.5611 2.5268 7.7399 8.2109 12.3819 13.7604 14.1826 16.8013 18.5480 k = 0.1297 0.0755-0.5868 ( 520 PWs) bands (ev): -2.7450 -0.7487 7.1083 8.4590 10.5579 14.2551 15.1397 17.3422 21.3696 k = 0.1326 0.0771-0.2655 ( 525 PWs) bands (ev): -5.1705 3.8952 7.2048 9.9749 11.1915 14.0736 16.1047 17.3405 18.6127 k = 0.1384 0.3825-0.0490 ( 522 PWs) bands (ev): -4.5610 2.5276 7.7398 8.2103 12.3801 13.7592 14.1819 16.8014 18.5469 k = 0.1413 0.3842 0.2723 ( 519 PWs) bands (ev): -4.0049 3.7971 5.4472 6.2203 9.6327 13.1281 17.0053 17.5286 20.0462 k = 0.1326 0.3792-0.6917 ( 510 PWs) bands (ev): -1.8898 0.1378 3.8405 6.1126 10.6757 14.6636 16.1057 19.5526 21.3055 k = 0.1355 0.3808-0.3703 ( 521 PWs) bands (ev): -3.2279 0.6432 4.9057 8.7848 10.6729 15.3957 16.3780 16.7959 19.4761 k = 0.1298-0.5287 0.2655 ( 520 PWs) bands (ev): -2.7440 -0.7493 7.1072 8.4598 10.5563 14.2536 15.1387 17.3431 21.3696 k = 0.1327-0.5271 0.5868 ( 510 PWs) bands (ev): -1.8892 0.1375 3.8405 6.1128 10.6751 14.6615 16.1042 19.5524 21.3082 k = 0.1240-0.5320-0.3771 ( 510 PWs) bands (ev): -2.2564 0.6571 5.4595 5.5561 8.0924 12.7610 19.5933 21.6967 22.6527 k = 0.1269-0.5304-0.0558 ( 521 PWs) bands (ev): -3.2285 0.6443 4.9053 8.7841 10.6736 15.3970 16.3783 16.7962 19.4769 k = 0.1327-0.2250 0.1607 ( 525 PWs) bands (ev): -5.1703 3.8951 7.2041 9.9741 11.1931 14.0731 16.1051 17.3395 18.6131 k = 0.1356-0.2233 0.4820 ( 521 PWs) bands (ev): -3.2278 0.6428 4.9058 8.7861 10.6718 15.3940 16.3771 16.7980 19.4772 k = 0.1269-0.2283-0.4819 ( 521 PWs) bands (ev): -3.2291 0.6450 4.9049 8.7848 10.6732 15.3966 16.3779 16.7986 19.4787 k = 0.1298-0.2266-0.1606 ( 525 PWs) bands (ev): -5.1707 3.8954 7.2054 9.9756 11.1900 14.0740 16.1044 17.3414 18.6123 k = 0.4009-0.0691-0.0490 ( 522 PWs) bands (ev): -4.5612 2.5260 7.7400 8.2115 12.3834 13.7615 14.1832 16.8012 18.5490 k = 0.4038-0.0675 0.2723 ( 519 PWs) bands (ev): -4.0042 3.7954 5.4482 6.2186 9.6327 13.1287 17.0043 17.5312 20.0455 k = 0.3950-0.0724-0.6916 ( 510 PWs) bands (ev): -1.8882 0.1365 3.8406 6.1126 10.6743 14.6598 16.1041 19.5534 21.3084 k = 0.3979-0.0708-0.3703 ( 521 PWs) bands (ev): -3.2289 0.6447 4.9050 8.7860 10.6722 15.3950 16.3772 16.8005 19.4797 k = 0.4037 0.2346-0.1538 ( 519 PWs) bands (ev): -4.0046 3.7963 5.4477 6.2194 9.6327 13.1284 17.0048 17.5298 20.0459 k = 0.4066 0.2363 0.1675 ( 522 PWs) bands (ev): -4.2096 2.5926 8.2351 8.2358 10.7943 12.4042 12.4069 15.0687 20.9999 k = 0.3979 0.2313-0.7965 ( 520 PWs) bands (ev): -2.9026 1.8935 3.9098 6.8866 9.8088 14.7720 15.2049 18.1547 20.8843 k = 0.4008 0.2330-0.4751 ( 510 PWs) bands (ev): -2.2551 0.6562 5.4596 5.5550 8.0916 12.7609 19.5932 21.6961 22.6536 k = 0.3951-0.6766 0.1607 ( 510 PWs) bands (ev): -1.8885 0.1368 3.8405 6.1128 10.6744 14.6596 16.1034 19.5528 21.3095 k = 0.3980-0.6750 0.4820 ( 520 PWs) bands (ev): -2.9024 1.8942 3.9098 6.8857 9.8073 14.7718 15.2049 18.1554 20.8852 k = 0.3893-0.6799-0.4819 ( 520 PWs) bands (ev): -2.9028 1.8929 3.9098 6.8875 9.8102 14.7722 15.2050 18.1541 20.8833 k = 0.3922-0.6783-0.1606 ( 510 PWs) bands (ev): -1.8896 0.1375 3.8406 6.1125 10.6756 14.6638 16.1063 19.5532 21.3045 k = 0.3980-0.3729 0.0559 ( 521 PWs) bands (ev): -3.2283 0.6435 4.9054 8.7867 10.6715 15.3937 16.3768 16.8002 19.4789 k = 0.4009-0.3712 0.3772 ( 510 PWs) bands (ev): -2.2537 0.6552 5.4597 5.5539 8.0908 12.7607 19.5931 21.6955 22.6546 k = 0.3922-0.3762-0.5867 ( 510 PWs) bands (ev): -1.8888 0.1369 3.8407 6.1124 10.6748 14.6618 16.1055 19.5536 21.3060 k = 0.3951-0.3745-0.2654 ( 520 PWs) bands (ev): -2.7460 -0.7482 7.1092 8.4582 10.5594 14.2566 15.1406 17.3413 21.3695 the Fermi energy is 12.3998 ev ! total energy = -25.36038786 Ry Harris-Foulkes estimate = -25.36038787 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.14010646 0.08149090 0.05771694 atom 2 type 1 force = -0.14010646 -0.08149090 -0.05771694 Total force = 0.243318 Total SCF correction = 0.000116 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 546.87 0.00320224 -0.00060282 -0.00043237 471.07 -88.68 -63.60 -0.00060282 0.00388764 -0.00023926 -88.68 571.89 -35.20 -0.00043237 -0.00023926 0.00406280 -63.60 -35.20 597.66 Entering Dynamics; it = 9 time = 0.05808 pico-seconds new lattice vectors (alat unit) : 0.942629687 0.005534946 0.003767339 0.471575097 0.816170953 0.004081286 0.471447267 0.274224818 0.768832789 new unit-cell volume = 202.4015 (a.u.)^3 new positions in cryst coord As 0.207414474 0.207398427 0.207407025 As -0.207414474 -0.207398427 -0.207407025 new positions in cart coord (alat unit) As 0.391100449 0.227296754 0.161089175 As -0.391100449 -0.227296754 -0.161089175 Ekin = 0.06401739 Ry T = 3366.5 K Etot = -24.59835471 new unit-cell volume = 202.40154 a.u.^3 ( 29.99281 Ang^3 ) density = 8.29361 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.942629687 0.005534946 0.003767339 0.471575097 0.816170953 0.004081286 0.471447267 0.274224818 0.768832789 ATOMIC_POSITIONS (crystal) As 0.207414474 0.207398427 0.207407025 As -0.207414474 -0.207398427 -0.207407025 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.85368, renormalised to 10.00000 total cpu time spent up to now is 32.2 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 = 6.6 total cpu time spent up to now is 33.2 secs total energy = -25.30234368 Ry Harris-Foulkes estimate = -25.20223608 Ry estimated scf accuracy < 0.00057442 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 2.4 total cpu time spent up to now is 33.7 secs total energy = -25.30254706 Ry Harris-Foulkes estimate = -25.30258857 Ry estimated scf accuracy < 0.00008707 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 1.4 total cpu time spent up to now is 34.1 secs total energy = -25.30255469 Ry Harris-Foulkes estimate = -25.30255586 Ry estimated scf accuracy < 0.00000469 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 2.4 total cpu time spent up to now is 34.6 secs total energy = -25.30255551 Ry Harris-Foulkes estimate = -25.30255561 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.0 secs End of self-consistent calculation k = 0.1319 0.0766 0.0543 ( 531 PWs) bands (ev): -6.0767 7.9390 8.4094 8.4105 12.3385 14.3701 14.7179 14.7289 19.8733 k = 0.1306 0.0758 0.3806 ( 522 PWs) bands (ev): -4.8120 2.7004 7.4706 7.9010 12.7390 14.1628 15.0188 17.2536 18.9132 k = 0.1345 0.0784-0.5982 ( 520 PWs) bands (ev): -2.8932 -0.8198 6.8387 8.4074 10.9517 14.1904 15.8735 17.2487 21.2856 k = 0.1332 0.0775-0.2719 ( 525 PWs) bands (ev): -5.3434 3.8758 7.1422 10.1772 11.2910 13.6760 16.6679 17.6542 18.6561 k = 0.1306 0.3843-0.0545 ( 522 PWs) bands (ev): -4.8116 2.7032 7.4709 7.8983 12.7327 14.1578 15.0161 17.2545 18.9092 k = 0.1293 0.3834 0.2717 ( 519 PWs) bands (ev): -4.3374 3.8453 5.3589 6.3200 10.2173 13.1568 17.3656 18.1766 20.9935 k = 0.1332 0.3861-0.7071 ( 510 PWs) bands (ev): -2.2272 0.1422 3.8030 6.2042 10.9163 15.2989 16.3527 19.4393 21.7526 k = 0.1319 0.3852-0.3808 ( 521 PWs) bands (ev): -3.3639 0.5850 4.6209 9.1808 10.5098 15.9154 16.2326 17.1355 19.8503 k = 0.1347-0.5386 0.2721 ( 520 PWs) bands (ev): -2.8895 -0.8216 6.8347 8.4107 10.9452 14.1850 15.8693 17.2518 21.2849 k = 0.1334-0.5395 0.5984 ( 510 PWs) bands (ev): -2.2250 0.1407 3.8029 6.2054 10.9137 15.2919 16.3460 19.4385 21.7604 k = 0.1373-0.5369-0.3804 ( 510 PWs) bands (ev): -2.4505 0.2765 5.5927 5.9175 8.5012 12.4216 20.1082 22.2010 23.6070 k = 0.1360-0.5378-0.0542 ( 521 PWs) bands (ev): -3.3660 0.5885 4.6196 9.1786 10.5115 15.9212 16.2343 17.1376 19.8519 k = 0.1333-0.2310 0.1632 ( 525 PWs) bands (ev): -5.3427 3.8759 7.1394 10.1743 11.2958 13.6740 16.6695 17.6512 18.6587 k = 0.1320-0.2319 0.4895 ( 521 PWs) bands (ev): -3.3636 0.5838 4.6213 9.1855 10.5062 15.9084 16.2293 17.1435 19.8536 k = 0.1359-0.2292-0.4893 ( 521 PWs) bands (ev): -3.3679 0.5910 4.6186 9.1810 10.5097 15.9204 16.2329 17.1478 19.8568 k = 0.1346-0.2301-0.1631 ( 525 PWs) bands (ev): -5.3441 3.8756 7.1448 10.1798 11.2866 13.6779 16.6664 17.6570 18.6536 k = 0.3985-0.0768-0.0544 ( 522 PWs) bands (ev): -4.8124 2.6978 7.4704 7.9036 12.7449 14.1675 15.0213 17.2527 18.9168 k = 0.3972-0.0777 0.2719 ( 519 PWs) bands (ev): -4.3352 3.8426 5.3609 6.3133 10.2158 13.1593 17.3624 18.1861 20.9908 k = 0.4011-0.0751-0.7069 ( 510 PWs) bands (ev): -2.2221 0.1374 3.8037 6.2051 10.9129 15.2814 16.3475 19.4391 21.7600 k = 0.3998-0.0759-0.3807 ( 521 PWs) bands (ev): -3.3677 0.5899 4.6189 9.1854 10.5064 15.9139 16.2299 17.1552 19.8598 k = 0.3971 0.2308-0.1633 ( 519 PWs) bands (ev): -4.3363 3.8440 5.3598 6.3168 10.2165 13.1580 17.3640 18.1812 20.9922 k = 0.3958 0.2299 0.1630 ( 522 PWs) bands (ev): -4.7007 2.7676 8.2476 8.2503 11.4722 12.9170 12.9271 15.9815 21.0644 k = 0.3997 0.2326-0.8158 ( 520 PWs) bands (ev): -3.4616 2.2493 3.8753 6.8631 10.4193 15.4622 15.6760 18.2216 21.5420 k = 0.3984 0.2317-0.4895 ( 510 PWs) bands (ev): -2.4461 0.2738 5.5886 5.9183 8.4981 12.4206 20.1071 22.1975 23.6098 k = 0.4012-0.6921 0.1634 ( 510 PWs) bands (ev): -2.2226 0.1384 3.8032 6.2058 10.9121 15.2835 16.3435 19.4384 21.7639 k = 0.3999-0.6930 0.4897 ( 520 PWs) bands (ev): -3.4608 2.2516 3.8756 6.8595 10.4135 15.4614 15.6759 18.2227 21.5456 k = 0.4038-0.6903-0.4892 ( 520 PWs) bands (ev): -3.4623 2.2472 3.8750 6.8665 10.4246 15.4635 15.6755 18.2207 21.5388 k = 0.4025-0.6912-0.1629 ( 510 PWs) bands (ev): -2.2268 0.1414 3.8035 6.2035 10.9170 15.2970 16.3564 19.4400 21.7490 k = 0.3999-0.3845 0.0545 ( 521 PWs) bands (ev): -3.3654 0.5862 4.6203 9.1878 10.5046 15.9077 16.2280 17.1530 19.8581 k = 0.3986-0.3853 0.3808 ( 510 PWs) bands (ev): -2.4414 0.2708 5.5842 5.9190 8.4947 12.4195 20.1060 22.1937 23.6129 k = 0.4025-0.3827-0.5980 ( 510 PWs) bands (ev): -2.2242 0.1389 3.8038 6.2040 10.9153 15.2879 16.3537 19.4399 21.7528 k = 0.4012-0.3836-0.2718 ( 520 PWs) bands (ev): -2.8967 -0.8181 6.8424 8.4043 10.9578 14.1953 15.8774 17.2457 21.2862 the Fermi energy is 12.4771 ev ! total energy = -25.30255553 Ry Harris-Foulkes estimate = -25.30255553 Ry estimated scf accuracy < 2.2E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.16721857 0.09625489 0.06872709 atom 2 type 1 force = -0.16721857 -0.09625489 -0.06872709 Total force = 0.289657 Total SCF correction = 0.000018 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 648.68 0.00360355 -0.00094755 -0.00066509 530.10 -139.39 -97.84 -0.00094755 0.00467433 -0.00039767 -139.39 687.62 -58.50 -0.00066509 -0.00039767 0.00495103 -97.84 -58.50 728.32 Entering Dynamics; it = 10 time = 0.06534 pico-seconds new lattice vectors (alat unit) : 0.957807615 0.007901765 0.005439788 0.481147100 0.828022993 0.005822234 0.481015008 0.279795127 0.779531264 new unit-cell volume = 210.9505 (a.u.)^3 new positions in cryst coord As 0.206271703 0.206170848 0.206223281 As -0.206271703 -0.206170848 -0.206223281 new positions in cart coord (alat unit) As 0.395963607 0.230044383 0.163079944 As -0.395963607 -0.230044383 -0.163079944 Ekin = 0.01321730 Ry T = 3043.9 K Etot = -24.60138926 new unit-cell volume = 210.95052 a.u.^3 ( 31.25964 Ang^3 ) density = 7.95750 g/cm^3 CELL_PARAMETERS (alat= 7.01033623) 0.957807615 0.007901765 0.005439788 0.481147100 0.828022993 0.005822234 0.481015008 0.279795127 0.779531264 ATOMIC_POSITIONS (crystal) As 0.206271703 0.206170848 0.206223281 As -0.206271703 -0.206170848 -0.206223281 Maximum number of iterations reached, stopping Writing output data file pwscf.save init_run : 0.34s CPU 0.34s WALL ( 1 calls) electrons : 29.56s CPU 29.92s WALL ( 10 calls) update_pot : 1.56s CPU 1.56s WALL ( 9 calls) forces : 0.74s CPU 0.76s WALL ( 10 calls) stress : 1.98s CPU 1.99s WALL ( 10 calls) Called by init_run: wfcinit : 0.15s CPU 0.15s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 25.58s CPU 25.86s WALL ( 55 calls) sum_band : 3.79s CPU 3.83s WALL ( 55 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 64 calls) mix_rho : 0.04s CPU 0.04s WALL ( 55 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.53s WALL ( 4192 calls) cegterg : 25.26s CPU 25.47s WALL ( 1760 calls) Called by sum_band: Called by *egterg: h_psi : 20.58s CPU 20.79s WALL ( 6510 calls) g_psi : 0.15s CPU 0.17s WALL ( 4718 calls) cdiaghg : 1.20s CPU 1.27s WALL ( 6158 calls) Called by h_psi: h_psi:pot : 20.52s CPU 20.72s WALL ( 6510 calls) h_psi:calbec : 0.40s CPU 0.43s WALL ( 6510 calls) vloc_psi : 19.75s CPU 19.91s WALL ( 6510 calls) add_vuspsi : 0.35s CPU 0.36s WALL ( 6510 calls) General routines calbec : 0.50s CPU 0.55s WALL ( 8110 calls) fft : 0.09s CPU 0.09s WALL ( 307 calls) fftw : 21.15s CPU 21.34s WALL ( 107984 calls) PWSCF : 34.91s CPU 35.35s WALL This run was terminated on: 10:17:52 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=