Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:39:31 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Waiting for input... bravais-lattice index = 0 lattice parameter (a_0) = 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 (1100) nstep = 50 celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.580130 0.000000 0.814524 ) a(2) = ( -0.290065 0.502407 0.814524 ) a(3) = ( -0.290065 -0.502407 0.814524 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.149169 0.000000 0.409237 ) b(2) = ( -0.574584 0.995209 0.409237 ) b(3) = ( -0.574584 -0.995209 0.409237 ) PseudoPot. # 1 for As read from file As.pz-bhs.UPF 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 4 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 ) 2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 ) number of k points= 20 gaussian broad. (Ry)= 0.0050 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000 k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1250000 k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1250000 k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1250000 k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.0625000 k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.1250000 k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.1250000 k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.0625000 k( 9) = ( 0.4309383 -0.2488023 -0.1534639), wk = 0.1250000 k( 10) = ( 0.2872922 0.0000000 -0.0511547), wk = 0.0625000 k( 11) = ( 0.2872922 0.0000000 0.2557730), wk = 0.0625000 k( 12) = ( 0.1436461 -0.2488023 0.3580822), wk = 0.1250000 k( 13) = ( 0.5745844 0.4976046 0.0511545), wk = 0.1250000 k( 14) = ( 0.4309383 0.2488023 0.1534638), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000 k( 16) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1250000 k( 17) = ( 0.2872922 0.4976046 0.2557730), wk = 0.1250000 k( 18) = ( 0.8618766 0.0000000 -0.1534640), wk = 0.0625000 k( 19) = ( 0.7182305 -0.2488023 -0.0511547), wk = 0.1250000 k( 20) = ( 0.5745844 0.0000000 0.0511545), wk = 0.0625000 G cutoff = 124.4853 ( 4159 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 531, 9) NL pseudopotentials 0.06 Mb ( 531, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4159) G-vector shells 0.03 Mb ( 4159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 531, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 8, 9) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 9.99960, renormalised to 10.00000 Starting wfc are 8 atomic + 1 random wfc total cpu time spent up to now is 0.22 secs per-process dynamical memory: 4.2 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 = 1.4 total cpu time spent up to now is 0.86 secs total energy = -25.43995462 Ry Harris-Foulkes estimate = -25.44370977 Ry estimated scf accuracy < 0.01555494 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 1.10 secs total energy = -25.44007971 Ry Harris-Foulkes estimate = -25.44026239 Ry estimated scf accuracy < 0.00088840 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1.35 secs total energy = -25.44011375 Ry Harris-Foulkes estimate = -25.44011512 Ry estimated scf accuracy < 0.00000511 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 3.3 total cpu time spent up to now is 1.71 secs total energy = -25.44012207 Ry Harris-Foulkes estimate = -25.44012244 Ry estimated scf accuracy < 0.00000077 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 1.4 total cpu time spent up to now is 1.95 secs End of self-consistent calculation k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev): -6.9960 4.5196 5.9667 5.9667 8.4359 11.0403 11.7601 11.7601 16.5645 k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev): -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 15.7167 k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev): -4.3490 -2.4705 4.7883 6.1553 7.8795 10.8148 12.5848 13.8261 17.7262 k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev): -6.3695 1.3042 4.9859 7.1720 8.5434 10.8049 12.4702 13.9612 15.3511 k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev): -5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746 16.9045 k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev): -3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202 17.3489 k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6925 7.7777 12.3034 13.0675 13.4304 16.0961 k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7084 3.7296 6.0242 10.0593 15.9112 17.7151 18.4776 k = 0.4309-0.2488-0.1535 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6925 7.7777 12.3034 13.0675 13.4304 16.0961 k = 0.2873 0.0000-0.0512 ( 525 PWs) bands (ev): -6.3695 1.3042 4.9859 7.1720 8.5435 10.8049 12.4702 13.9612 15.3511 k = 0.2873 0.0000 0.2558 ( 522 PWs) bands (ev): -5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632 15.7167 k = 0.1436-0.2488 0.3581 ( 519 PWs) bands (ev): -5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746 16.9045 k = 0.5746 0.4976 0.0512 ( 510 PWs) bands (ev): -3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3234 15.7202 17.3489 k = 0.4309 0.2488 0.1535 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304 16.0961 k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev): -5.8586 0.8360 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191 17.3944 k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev): -4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 17.7700 k = 0.2873 0.4976 0.2558 ( 510 PWs) bands (ev): -4.0542 -1.5062 3.7084 3.7296 6.0242 10.0593 15.9112 17.7151 18.4775 k = 0.8619 0.0000-0.1535 ( 520 PWs) bands (ev): -4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760 17.7700 k = 0.7182-0.2488-0.0512 ( 510 PWs) bands (ev): -3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202 17.3489 k = 0.5746 0.0000 0.0512 ( 520 PWs) bands (ev): -4.3490 -2.4705 4.7883 6.1554 7.8795 10.8148 12.5848 13.8261 17.7262 the Fermi energy is 10.0033 ev ! total energy = -25.44012216 Ry Harris-Foulkes estimate = -25.44012217 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000086 0.00000000 -0.12659888 atom 2 type 1 force = -0.00000086 0.00000000 0.12659888 Total force = 0.179038 Total SCF correction = 0.000025 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 217.53 0.00172381 0.00000000 0.00000000 253.58 0.00 0.00 0.00000000 0.00172376 0.00000000 0.00 253.57 0.00 0.00000000 0.00000000 0.00098859 0.00 0.00 145.43 Wentzcovitch Damped Cell-Dynamics Minimization convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02 EPSP = 0.50E+00 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.570818273 0.000000000 0.795712768 -0.285408897 0.494342815 0.795712730 -0.285408897 -0.494342815 0.795712730 new unit-cell volume = 232.0706 (a.u.)^3 new positions in cryst coord As 0.288386185 0.288386137 0.288386137 As -0.288386185 -0.288386137 -0.288386137 new positions in cart coord (alat unit) As 0.000000165 0.000000000 0.688417611 As -0.000000165 0.000000000 -0.688417611 Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60612476 new unit-cell volume = 232.07058 a.u.^3 ( 34.38931 Ang^3 ) CELL_PARAMETERS (alat) 0.570818273 0.000000000 0.795712768 -0.285408897 0.494342815 0.795712730 -0.285408897 -0.494342815 0.795712730 ATOMIC_POSITIONS (crystal) As 0.288386185 0.288386137 0.288386137 As -0.288386185 -0.288386137 -0.288386137 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1570919), wk = 0.0625000 k( 2) = ( -0.1459893 -0.2528610 0.2618198), wk = 0.1250000 k( 3) = ( 0.2919786 0.5057219 -0.0523640), wk = 0.1250000 k( 4) = ( 0.1459893 0.2528610 0.0523639), wk = 0.1250000 k( 5) = ( -0.2919786 0.0000000 0.3665477), wk = 0.0625000 k( 6) = ( 0.1459893 0.7585829 0.0523639), wk = 0.1250000 k( 7) = ( 0.0000000 0.5057219 0.1570919), wk = 0.1250000 k( 8) = ( 0.5839572 0.0000000 -0.2618199), wk = 0.0625000 k( 9) = ( 0.4379679 -0.2528610 -0.1570920), wk = 0.1250000 k( 10) = ( 0.2919786 0.0000000 -0.0523640), wk = 0.0625000 k( 11) = ( 0.2919786 0.0000000 0.2618197), wk = 0.0625000 k( 12) = ( 0.1459893 -0.2528610 0.3665477), wk = 0.1250000 k( 13) = ( 0.5839572 0.5057219 0.0523638), wk = 0.1250000 k( 14) = ( 0.4379679 0.2528610 0.1570918), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.4712756), wk = 0.0625000 k( 16) = ( 0.4379679 0.7585829 0.1570918), wk = 0.1250000 k( 17) = ( 0.2919786 0.5057219 0.2618197), wk = 0.1250000 k( 18) = ( 0.8759358 0.0000000 -0.1570920), wk = 0.0625000 k( 19) = ( 0.7299465 -0.2528610 -0.0523641), wk = 0.1250000 k( 20) = ( 0.5839572 0.0000000 0.0523638), wk = 0.0625000 extrapolated charge 9.42693, renormalised to 10.00000 total cpu time spent up to now is 2.23 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 2.76 secs total energy = -25.42251985 Ry Harris-Foulkes estimate = -25.06270708 Ry estimated scf accuracy < 0.00179396 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 3.16 secs total energy = -25.42513055 Ry Harris-Foulkes estimate = -25.42560432 Ry estimated scf accuracy < 0.00109840 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 3.40 secs total energy = -25.42510420 Ry Harris-Foulkes estimate = -25.42518847 Ry estimated scf accuracy < 0.00020009 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 3.64 secs total energy = -25.42509570 Ry Harris-Foulkes estimate = -25.42511718 Ry estimated scf accuracy < 0.00003625 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3.98 secs total energy = -25.42510879 Ry Harris-Foulkes estimate = -25.42510900 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 4.21 secs total energy = -25.42510852 Ry Harris-Foulkes estimate = -25.42510881 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.47 secs End of self-consistent calculation k = 0.0000 0.0000 0.1571 ( 531 PWs) bands (ev): -6.6362 5.5053 6.7247 6.7247 9.4283 12.0072 12.6617 12.6617 17.2969 k =-0.1460-0.2529 0.2618 ( 522 PWs) bands (ev): -5.4982 1.0575 6.0202 6.4485 10.2527 11.4591 12.4141 14.5987 16.6365 k = 0.2920 0.5057-0.0524 ( 520 PWs) bands (ev): -3.8389 -1.9396 5.5140 6.8118 8.6766 11.8381 13.2938 14.7676 18.8229 k = 0.1460 0.2529 0.0524 ( 525 PWs) bands (ev): -5.9918 2.1078 5.6819 8.0027 9.2884 11.8006 13.4879 14.9501 16.2973 k =-0.2920 0.0000 0.3665 ( 519 PWs) bands (ev): -5.0656 1.9296 4.1045 4.9088 8.1218 11.2893 14.7603 14.8740 17.7932 k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8005 12.5747 14.1899 16.8467 18.4536 k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181 17.0482 k = 0.5840 0.0000-0.2618 ( 510 PWs) bands (ev): -3.4959 -0.8306 4.2046 4.2948 6.6034 10.8966 16.9763 18.8838 19.6708 k = 0.4380-0.2529-0.1571 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181 17.0482 k = 0.2920 0.0000-0.0524 ( 525 PWs) bands (ev): -5.9918 2.1078 5.6819 8.0027 9.2884 11.8006 13.4879 14.9501 16.2973 k = 0.2920 0.0000 0.2618 ( 522 PWs) bands (ev): -5.4982 1.0575 6.0202 6.4485 10.2527 11.4591 12.4142 14.5987 16.6365 k = 0.1460-0.2529 0.3665 ( 519 PWs) bands (ev): -5.0656 1.9296 4.1045 4.9088 8.1218 11.2893 14.7603 14.8740 17.7932 k = 0.5840 0.5057 0.0524 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8467 18.4536 k = 0.4380 0.2529 0.1571 ( 521 PWs) bands (ev): -4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181 17.0482 k = 0.0000 0.0000 0.4713 ( 522 PWs) bands (ev): -5.3526 1.3108 6.6337 6.6337 8.4952 10.7707 10.7707 12.9974 18.4444 k = 0.4380 0.7586 0.1571 ( 520 PWs) bands (ev): -4.2572 0.5261 2.8789 5.4510 8.2022 12.7723 12.8745 15.6037 18.6690 k = 0.2920 0.5057 0.2618 ( 510 PWs) bands (ev): -3.4959 -0.8306 4.2046 4.2948 6.6034 10.8966 16.9763 18.8838 19.6708 k = 0.8759 0.0000-0.1571 ( 520 PWs) bands (ev): -4.2572 0.5261 2.8789 5.4510 8.2022 12.7723 12.8745 15.6037 18.6690 k = 0.7299-0.2529-0.0524 ( 510 PWs) bands (ev): -3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8467 18.4536 k = 0.5840 0.0000 0.0524 ( 520 PWs) bands (ev): -3.8389 -1.9396 5.5140 6.8118 8.6766 11.8381 13.2938 14.7676 18.8229 the Fermi energy is 10.7136 ev ! total energy = -25.42510859 Ry Harris-Foulkes estimate = -25.42510859 Ry estimated scf accuracy < 4.2E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000011 0.00000000 -0.13714866 atom 2 type 1 force = 0.00000011 0.00000000 0.13714866 Total force = 0.193957 Total SCF correction = 0.000004 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 299.79 0.00234209 0.00000000 0.00000000 344.53 0.00 0.00 0.00000000 0.00234209 0.00000000 0.00 344.53 0.00 0.00000000 0.00000000 0.00142962 0.00 0.00 210.30 Entering Dynamics; it = 2 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 0.551671835 0.000000000 0.751639991 -0.275835629 0.477761216 0.751639914 -0.275835629 -0.477761216 0.751639914 new unit-cell volume = 204.7572 (a.u.)^3 new positions in cryst coord As 0.283819532 0.283819501 0.283819501 As -0.283819532 -0.283819501 -0.283819501 new positions in cart coord (alat unit) As 0.000000181 0.000000000 0.639990241 As -0.000000181 0.000000000 -0.639990241 Ekin = 0.03043139 Ry T = 1067.7 K Etot = -24.60588520 new unit-cell volume = 204.75721 a.u.^3 ( 30.34189 Ang^3 ) CELL_PARAMETERS (alat) 0.551671835 0.000000000 0.751639991 -0.275835629 0.477761216 0.751639914 -0.275835629 -0.477761216 0.751639914 ATOMIC_POSITIONS (crystal) As 0.283819532 0.283819501 0.283819501 As -0.283819532 -0.283819501 -0.283819501 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1663030), wk = 0.0625000 k( 2) = ( -0.1510561 -0.2616370 0.2771718), wk = 0.1250000 k( 3) = ( 0.3021121 0.5232740 -0.0554344), wk = 0.1250000 k( 4) = ( 0.1510560 0.2616370 0.0554343), wk = 0.1250000 k( 5) = ( -0.3021121 0.0000000 0.3880405), wk = 0.0625000 k( 6) = ( 0.1510560 0.7849109 0.0554343), wk = 0.1250000 k( 7) = ( 0.0000000 0.5232740 0.1663030), wk = 0.1250000 k( 8) = ( 0.6042242 0.0000000 -0.2771719), wk = 0.0625000 k( 9) = ( 0.4531681 -0.2616370 -0.1663031), wk = 0.1250000 k( 10) = ( 0.3021121 0.0000000 -0.0554344), wk = 0.0625000 k( 11) = ( 0.3021121 0.0000000 0.2771716), wk = 0.0625000 k( 12) = ( 0.1510560 -0.2616370 0.3880404), wk = 0.1250000 k( 13) = ( 0.6042242 0.5232740 0.0554342), wk = 0.1250000 k( 14) = ( 0.4531681 0.2616370 0.1663029), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.4989091), wk = 0.0625000 k( 16) = ( 0.4531681 0.7849109 0.1663029), wk = 0.1250000 k( 17) = ( 0.3021121 0.5232740 0.2771716), wk = 0.1250000 k( 18) = ( 0.9063363 0.0000000 -0.1663033), wk = 0.0625000 k( 19) = ( 0.7552802 -0.2616370 -0.0554345), wk = 0.1250000 k( 20) = ( 0.6042242 0.0000000 0.0554342), wk = 0.0625000 extrapolated charge 8.66611, renormalised to 10.00000 total cpu time spent up to now is 4.76 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.3 total cpu time spent up to now is 5.34 secs total energy = -25.36409284 Ry Harris-Foulkes estimate = -24.44607398 Ry estimated scf accuracy < 0.00992645 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.9 total cpu time spent up to now is 5.72 secs total energy = -25.37482719 Ry Harris-Foulkes estimate = -25.37664227 Ry estimated scf accuracy < 0.00396953 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 5.95 secs total energy = -25.37481534 Ry Harris-Foulkes estimate = -25.37508482 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 6.21 secs total energy = -25.37485818 Ry Harris-Foulkes estimate = -25.37487506 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 6.55 secs total energy = -25.37487831 Ry Harris-Foulkes estimate = -25.37487875 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 = 1.1 total cpu time spent up to now is 6.79 secs total energy = -25.37487756 Ry Harris-Foulkes estimate = -25.37487834 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 = 1.9 total cpu time spent up to now is 7.05 secs End of self-consistent calculation k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev): -5.7521 7.8337 8.5867 8.5867 11.9287 14.4501 14.8758 14.8759 18.9891 k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev): -4.4519 2.6123 7.7419 8.4913 12.4617 13.8089 14.0227 17.0350 18.9845 k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev): -2.6091 -0.6674 7.3474 8.4666 10.5623 14.3993 14.9541 17.1994 21.5209 k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev): -5.0748 4.0435 7.3980 9.9345 11.2208 14.2877 15.9991 17.3215 18.6784 k =-0.3021 0.0000 0.3880 ( 519 PWs) bands (ev): -3.8810 3.8726 5.5014 6.3824 9.5204 13.3530 17.1250 17.6970 19.8893 k = 0.1511 0.7849 0.0554 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611 21.1950 k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3899 k = 0.6042 0.0000-0.2772 ( 510 PWs) bands (ev): -2.1291 0.8630 5.3188 5.7174 8.0224 12.9694 19.5359 21.5425 22.6477 k = 0.4532-0.2616-0.1663 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3899 k = 0.3021 0.0000-0.0554 ( 525 PWs) bands (ev): -5.0748 4.0435 7.3981 9.9345 11.2208 14.2877 15.9991 17.3215 18.6784 k = 0.3021 0.0000 0.2772 ( 522 PWs) bands (ev): -4.4519 2.6123 7.7419 8.4913 12.4618 13.8089 14.0228 17.0350 18.9845 k = 0.1511-0.2616 0.3880 ( 519 PWs) bands (ev): -3.8810 3.8726 5.5014 6.3824 9.5204 13.3530 17.1250 17.6970 19.8893 k = 0.6042 0.5233 0.0554 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611 21.1950 k = 0.4532 0.2616 0.1663 ( 521 PWs) bands (ev): -3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498 19.3899 k = 0.0000 0.0000 0.4989 ( 522 PWs) bands (ev): -4.0635 2.4506 8.4748 8.4748 11.0474 12.4211 12.4211 15.0026 21.1258 k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev): -2.7178 1.7924 4.0293 7.0847 9.8127 14.7736 15.3921 18.3781 20.8063 k = 0.3021 0.5233 0.2772 ( 510 PWs) bands (ev): -2.1291 0.8630 5.3188 5.7174 8.0224 12.9694 19.5359 21.5425 22.6477 k = 0.9063 0.0000-0.1663 ( 520 PWs) bands (ev): -2.7178 1.7924 4.0293 7.0847 9.8127 14.7736 15.3921 18.3781 20.8063 k = 0.7553-0.2616-0.0554 ( 510 PWs) bands (ev): -1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611 21.1950 k = 0.6042 0.0000 0.0554 ( 520 PWs) bands (ev): -2.6091 -0.6674 7.3474 8.4666 10.5623 14.3993 14.9541 17.1994 21.5209 the Fermi energy is 12.4552 ev ! total energy = -25.37487774 Ry Harris-Foulkes estimate = -25.37487774 Ry estimated scf accuracy < 6.3E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000079 0.00000000 -0.15968758 atom 2 type 1 force = -0.00000079 0.00000000 0.15968758 Total force = 0.225832 Total SCF correction = 0.000011 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 521.22 0.00397350 0.00000000 -0.00000001 584.52 0.00 0.00 0.00000000 0.00397344 0.00000000 0.00 584.51 0.00 -0.00000001 0.00000000 0.00268269 0.00 0.00 394.64 Entering Dynamics; it = 3 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 0.557922604 0.000000000 0.696905880 -0.278961241 0.483174172 0.696905935 -0.278961241 -0.483174172 0.696905935 new unit-cell volume = 194.1733 (a.u.)^3 new positions in cryst coord As 0.275031955 0.275031767 0.275031767 As -0.275031955 -0.275031767 -0.275031767 new positions in cart coord (alat unit) As 0.000000138 0.000000000 0.575013928 As -0.000000138 0.000000000 -0.575013928 Ekin = 0.07434711 Ry T = 1838.1 K Etot = -24.60457491 new unit-cell volume = 194.17333 a.u.^3 ( 28.77352 Ang^3 ) CELL_PARAMETERS (alat) 0.557922604 0.000000000 0.696905880 -0.278961241 0.483174172 0.696905935 -0.278961241 -0.483174172 0.696905935 ATOMIC_POSITIONS (crystal) As 0.275031955 0.275031767 0.275031767 As -0.275031955 -0.275031767 -0.275031767 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1793642), wk = 0.0625000 k( 2) = ( -0.1493636 -0.2587059 0.2989404), wk = 0.1250000 k( 3) = ( 0.2987272 0.5174118 -0.0597881), wk = 0.1250000 k( 4) = ( 0.1493636 0.2587059 0.0597881), wk = 0.1250000 k( 5) = ( -0.2987272 0.0000000 0.4185166), wk = 0.0625000 k( 6) = ( 0.1493636 0.7761176 0.0597881), wk = 0.1250000 k( 7) = ( 0.0000000 0.5174118 0.1793642), wk = 0.1250000 k( 8) = ( 0.5974545 0.0000000 -0.2989404), wk = 0.0625000 k( 9) = ( 0.4480908 -0.2587059 -0.1793643), wk = 0.1250000 k( 10) = ( 0.2987272 0.0000000 -0.0597881), wk = 0.0625000 k( 11) = ( 0.2987273 0.0000000 0.2989404), wk = 0.0625000 k( 12) = ( 0.1493636 -0.2587059 0.4185166), wk = 0.1250000 k( 13) = ( 0.5974545 0.5174118 0.0597880), wk = 0.1250000 k( 14) = ( 0.4480909 0.2587059 0.1793642), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5380927), wk = 0.0625000 k( 16) = ( 0.4480909 0.7761176 0.1793642), wk = 0.1250000 k( 17) = ( 0.2987273 0.5174118 0.2989404), wk = 0.1250000 k( 18) = ( 0.8961817 0.0000000 -0.1793643), wk = 0.0625000 k( 19) = ( 0.7468181 -0.2587059 -0.0597881), wk = 0.1250000 k( 20) = ( 0.5974545 0.0000000 0.0597880), wk = 0.0625000 extrapolated charge 9.45495, renormalised to 10.00000 total cpu time spent up to now is 7.32 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.4 total cpu time spent up to now is 7.96 secs total energy = -25.37635667 Ry Harris-Foulkes estimate = -24.96964021 Ry estimated scf accuracy < 0.00119046 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.5 total cpu time spent up to now is 8.32 secs total energy = -25.37727119 Ry Harris-Foulkes estimate = -25.37745457 Ry estimated scf accuracy < 0.00043020 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8.56 secs total energy = -25.37726275 Ry Harris-Foulkes estimate = -25.37729375 Ry estimated scf accuracy < 0.00006046 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 8.86 secs total energy = -25.37727324 Ry Harris-Foulkes estimate = -25.37727507 Ry estimated scf accuracy < 0.00000362 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 1.3 total cpu time spent up to now is 9.10 secs total energy = -25.37727343 Ry Harris-Foulkes estimate = -25.37727355 Ry estimated scf accuracy < 0.00000020 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.9 total cpu time spent up to now is 9.42 secs End of self-consistent calculation k = 0.0000 0.0000 0.1794 ( 531 PWs) bands (ev): -5.0853 9.1217 9.3993 9.3993 12.9832 16.0291 16.1461 16.1461 19.0560 k =-0.1494-0.2587 0.2989 ( 522 PWs) bands (ev): -3.6669 3.1355 9.4104 10.0630 13.1269 13.8912 14.7038 17.9083 19.2387 k = 0.2987 0.5174-0.0598 ( 520 PWs) bands (ev): -1.8905 0.0326 8.6119 9.8052 11.1187 15.2828 16.0062 19.1708 22.8104 k = 0.1494 0.2587 0.0598 ( 525 PWs) bands (ev): -4.4721 5.0339 8.2520 10.6361 12.5097 16.3548 17.0666 18.4956 20.0396 k =-0.2987 0.0000 0.4185 ( 519 PWs) bands (ev): -2.8982 4.8664 6.6617 6.8556 9.6824 14.6638 17.9194 18.3698 19.7813 k = 0.1494 0.7761 0.0598 ( 510 PWs) bands (ev): -0.5113 0.8923 4.4668 6.9921 11.6114 15.1285 17.1059 21.3695 22.2617 k = 0.0000 0.5174 0.1794 ( 521 PWs) bands (ev): -2.4438 1.5767 6.2759 9.1443 12.3621 16.0874 18.0383 18.2197 20.1848 k = 0.5975 0.0000-0.2989 ( 510 PWs) bands (ev): -1.2506 2.3615 5.4550 6.2491 8.4988 14.8781 20.4966 21.9122 23.5507 k = 0.4481-0.2587-0.1794 ( 521 PWs) bands (ev): -2.4439 1.5768 6.2759 9.1443 12.3621 16.0874 18.0383 18.2197 20.1848 k = 0.2987 0.0000-0.0598 ( 525 PWs) bands (ev): -4.4721 5.0339 8.2520 10.6361 12.5097 16.3548 17.0666 18.4956 20.0396 k = 0.2987 0.0000 0.2989 ( 522 PWs) bands (ev): -3.6669 3.1355 9.4104 10.0630 13.1269 13.8912 14.7038 17.9083 19.2387 k = 0.1494-0.2587 0.4185 ( 519 PWs) bands (ev): -2.8982 4.8664 6.6617 6.8556 9.6824 14.6638 17.9193 18.3698 19.7813 k = 0.5975 0.5174 0.0598 ( 510 PWs) bands (ev): -0.5113 0.8923 4.4668 6.9921 11.6114 15.1285 17.1059 21.3695 22.2617 k = 0.4481 0.2587 0.1794 ( 521 PWs) bands (ev): -2.4439 1.5768 6.2759 9.1443 12.3621 16.0873 18.0383 18.2197 20.1848 k = 0.0000 0.0000 0.5381 ( 522 PWs) bands (ev): -2.7665 3.2076 9.2869 9.2869 11.6207 12.5640 12.5640 14.7909 22.8680 k = 0.4481 0.7761 0.1794 ( 520 PWs) bands (ev): -1.0542 2.0706 4.7415 7.8235 9.8855 14.9307 16.0220 19.6201 21.8486 k = 0.2987 0.5174 0.2989 ( 510 PWs) bands (ev): -1.2505 2.3615 5.4550 6.2490 8.4988 14.8781 20.4966 21.9122 23.5508 k = 0.8962 0.0000-0.1794 ( 520 PWs) bands (ev): -1.0542 2.0706 4.7415 7.8235 9.8855 14.9307 16.0220 19.6201 21.8486 k = 0.7468-0.2587-0.0598 ( 510 PWs) bands (ev): -0.5113 0.8923 4.4668 6.9921 11.6114 15.1285 17.1060 21.3695 22.2617 k = 0.5975 0.0000 0.0598 ( 520 PWs) bands (ev): -1.8905 0.0326 8.6120 9.8052 11.1187 15.2829 16.0062 19.1708 22.8104 the Fermi energy is 13.1129 ev ! total energy = -25.37727349 Ry Harris-Foulkes estimate = -25.37727350 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000295 0.00000000 -0.09622848 atom 2 type 1 force = 0.00000295 0.00000000 0.09622848 Total force = 0.136088 Total SCF correction = 0.000088 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 558.35 0.00376450 0.00000000 -0.00000001 553.78 0.00 0.00 0.00000000 0.00376439 0.00000000 0.00 553.76 0.00 -0.00000001 0.00000000 0.00385781 0.00 0.00 567.50 Entering Dynamics; it = 4 time = 0.02178 pico-seconds new lattice vectors (alat unit) : 0.564949655 0.000000000 0.730143327 -0.282474981 0.489258938 0.730143634 -0.282474981 -0.489258938 0.730143634 new unit-cell volume = 208.5906 (a.u.)^3 new positions in cryst coord As 0.262507836 0.262508587 0.262508587 As -0.262507836 -0.262508587 -0.262508587 new positions in cart coord (alat unit) As -0.000000504 0.000000000 0.575006292 As 0.000000504 0.000000000 -0.575006292 Ekin = 0.10396540 Ry T = 2441.3 K Etot = -24.61332624 new unit-cell volume = 208.59055 a.u.^3 ( 30.90993 Ang^3 ) CELL_PARAMETERS (alat) 0.564949655 0.000000000 0.730143327 -0.282474981 0.489258938 0.730143634 -0.282474981 -0.489258938 0.730143634 ATOMIC_POSITIONS (crystal) As 0.262507836 0.262508587 0.262508587 As -0.262507836 -0.262508587 -0.262508587 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000001 0.0000000 0.1711992), wk = 0.0625000 k( 2) = ( -0.1475056 -0.2554884 0.2853320), wk = 0.1250000 k( 3) = ( 0.2950115 0.5109769 -0.0570664), wk = 0.1250000 k( 4) = ( 0.1475058 0.2554884 0.0570664), wk = 0.1250000 k( 5) = ( -0.2950113 0.0000000 0.3994648), wk = 0.0625000 k( 6) = ( 0.1475058 0.7664653 0.0570664), wk = 0.1250000 k( 7) = ( 0.0000001 0.5109769 0.1711992), wk = 0.1250000 k( 8) = ( 0.5900229 0.0000000 -0.2853319), wk = 0.0625000 k( 9) = ( 0.4425172 -0.2554884 -0.1711992), wk = 0.1250000 k( 10) = ( 0.2950115 0.0000000 -0.0570664), wk = 0.0625000 k( 11) = ( 0.2950116 0.0000000 0.2853321), wk = 0.0625000 k( 12) = ( 0.1475059 -0.2554884 0.3994649), wk = 0.1250000 k( 13) = ( 0.5900230 0.5109769 0.0570665), wk = 0.1250000 k( 14) = ( 0.4425173 0.2554884 0.1711993), wk = 0.1250000 k( 15) = ( 0.0000002 0.0000000 0.5135976), wk = 0.0625000 k( 16) = ( 0.4425173 0.7664653 0.1711993), wk = 0.1250000 k( 17) = ( 0.2950116 0.5109769 0.2853321), wk = 0.1250000 k( 18) = ( 0.8850344 0.0000000 -0.1711991), wk = 0.0625000 k( 19) = ( 0.7375287 -0.2554884 -0.0570663), wk = 0.1250000 k( 20) = ( 0.5900230 0.0000000 0.0570665), wk = 0.0625000 extrapolated charge 10.69115, renormalised to 10.00000 total cpu time spent up to now is 9.70 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.6 total cpu time spent up to now is 10.38 secs total energy = -25.43947896 Ry Harris-Foulkes estimate = -25.95109310 Ry estimated scf accuracy < 0.00169021 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 10.74 secs total energy = -25.44104321 Ry Harris-Foulkes estimate = -25.44125335 Ry estimated scf accuracy < 0.00052916 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 10.98 secs total energy = -25.44103720 Ry Harris-Foulkes estimate = -25.44107098 Ry estimated scf accuracy < 0.00007797 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 11.24 secs total energy = -25.44104650 Ry Harris-Foulkes estimate = -25.44104674 Ry estimated scf accuracy < 0.00000065 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 2.7 total cpu time spent up to now is 11.56 secs total energy = -25.44104700 Ry Harris-Foulkes estimate = -25.44104711 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.83 secs End of self-consistent calculation k = 0.0000 0.0000 0.1712 ( 531 PWs) bands (ev): -5.3964 7.1786 8.8207 8.8207 11.3672 15.2418 15.2419 15.3242 17.5419 k =-0.1475-0.2555 0.2853 ( 522 PWs) bands (ev): -4.0360 2.3472 8.0024 9.9164 11.8784 11.9248 13.2232 17.3388 18.1940 k = 0.2950 0.5110-0.0571 ( 520 PWs) bands (ev): -2.2300 -0.6489 8.2187 8.6343 9.7454 13.3450 14.6560 16.6039 21.9442 k = 0.1475 0.2555 0.0571 ( 525 PWs) bands (ev): -4.7882 4.1498 7.7366 9.2808 11.2219 14.5614 15.9192 16.5758 17.7303 k =-0.2950 0.0000 0.3995 ( 519 PWs) bands (ev): -3.3248 3.4961 6.1759 6.4418 8.0637 14.3237 16.7203 17.1116 17.6522 k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev): -1.0183 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681 20.0872 k = 0.0000 0.5110 0.1712 ( 521 PWs) bands (ev): -2.8318 0.9061 5.8091 7.7148 11.1288 14.0121 16.5949 17.1006 18.2610 k = 0.5900 0.0000-0.2853 ( 510 PWs) bands (ev): -1.7757 2.0161 3.9183 5.8560 7.2754 14.1796 18.5886 19.3429 21.6749 k = 0.4425-0.2555-0.1712 ( 521 PWs) bands (ev): -2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5949 17.1006 18.2610 k = 0.2950 0.0000-0.0571 ( 525 PWs) bands (ev): -4.7882 4.1498 7.7367 9.2808 11.2218 14.5614 15.9192 16.5759 17.7303 k = 0.2950 0.0000 0.2853 ( 522 PWs) bands (ev): -4.0360 2.3472 8.0025 9.9165 11.8784 11.9249 13.2232 17.3388 18.1939 k = 0.1475-0.2555 0.3995 ( 519 PWs) bands (ev): -3.3248 3.4960 6.1759 6.4418 8.0637 14.3237 16.7203 17.1116 17.6522 k = 0.5900 0.5110 0.0571 ( 510 PWs) bands (ev): -1.0182 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681 20.0873 k = 0.4425 0.2555 0.1712 ( 521 PWs) bands (ev): -2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5949 17.1005 18.2611 k = 0.0000 0.0000 0.5136 ( 522 PWs) bands (ev): -3.1781 1.6312 8.9877 8.9877 11.2057 11.3993 11.3993 13.1514 21.3720 k = 0.4425 0.7665 0.1712 ( 520 PWs) bands (ev): -1.3686 0.4989 4.3931 7.4239 8.8240 13.6713 15.1519 18.4073 20.3389 k = 0.2950 0.5110 0.2853 ( 510 PWs) bands (ev): -1.7757 2.0161 3.9183 5.8560 7.2753 14.1796 18.5886 19.3429 21.6750 k = 0.8850 0.0000-0.1712 ( 520 PWs) bands (ev): -1.3686 0.4989 4.3931 7.4239 8.8241 13.6713 15.1520 18.4072 20.3389 k = 0.7375-0.2555-0.0571 ( 510 PWs) bands (ev): -1.0182 0.2429 3.9126 5.8016 10.2888 13.9946 16.2375 19.8681 20.0872 k = 0.5900 0.0000 0.0571 ( 520 PWs) bands (ev): -2.2300 -0.6489 8.2188 8.6342 9.7455 13.3450 14.6561 16.6038 21.9442 the Fermi energy is 11.8653 ev ! total energy = -25.44104702 Ry Harris-Foulkes estimate = -25.44104704 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000248 0.00000000 -0.02044838 atom 2 type 1 force = -0.00000248 0.00000000 0.02044838 Total force = 0.028918 Total SCF correction = 0.000106 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 325.27 0.00204490 0.00000000 -0.00000004 300.82 0.00 -0.01 0.00000000 0.00204479 0.00000000 0.00 300.80 0.00 -0.00000004 0.00000000 0.00254382 -0.01 0.00 374.21 Entering Dynamics; it = 5 time = 0.02904 pico-seconds new lattice vectors (alat unit) : 0.560391565 0.000000000 0.734537495 -0.280195893 0.485311791 0.734538073 -0.280195893 -0.485311791 0.734538073 new unit-cell volume = 206.4736 (a.u.)^3 new positions in cryst coord As 0.249603306 0.249597163 0.249597163 As -0.249603306 -0.249597163 -0.249597163 new positions in cart coord (alat unit) As 0.000003387 0.000000000 0.550020225 As -0.000003387 0.000000000 -0.550020225 Ekin = 0.12667535 Ry T = 2942.1 K Etot = -24.60538668 new unit-cell volume = 206.47358 a.u.^3 ( 30.59623 Ang^3 ) CELL_PARAMETERS (alat) 0.560391565 0.000000000 0.734537495 -0.280195893 0.485311791 0.734538073 -0.280195893 -0.485311791 0.734538073 ATOMIC_POSITIONS (crystal) As 0.249603306 0.249597163 0.249597163 As -0.249603306 -0.249597163 -0.249597163 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000001 0.0000000 0.1701750), wk = 0.0625000 k( 2) = ( -0.1487053 -0.2575664 0.2836250), wk = 0.1250000 k( 3) = ( 0.2974110 0.5151328 -0.0567250), wk = 0.1250000 k( 4) = ( 0.1487056 0.2575664 0.0567250), wk = 0.1250000 k( 5) = ( -0.2974108 0.0000000 0.3970750), wk = 0.0625000 k( 6) = ( 0.1487056 0.7726991 0.0567250), wk = 0.1250000 k( 7) = ( 0.0000001 0.5151328 0.1701750), wk = 0.1250000 k( 8) = ( 0.5948219 0.0000000 -0.2836250), wk = 0.0625000 k( 9) = ( 0.4461165 -0.2575664 -0.1701750), wk = 0.1250000 k( 10) = ( 0.2974110 0.0000000 -0.0567250), wk = 0.0625000 k( 11) = ( 0.2974112 0.0000000 0.2836251), wk = 0.0625000 k( 12) = ( 0.1487058 -0.2575664 0.3970751), wk = 0.1250000 k( 13) = ( 0.5948221 0.5151328 0.0567251), wk = 0.1250000 k( 14) = ( 0.4461167 0.2575664 0.1701751), wk = 0.1250000 k( 15) = ( 0.0000004 0.0000000 0.5105251), wk = 0.0625000 k( 16) = ( 0.4461167 0.7726991 0.1701751), wk = 0.1250000 k( 17) = ( 0.2974112 0.5151328 0.2836251), wk = 0.1250000 k( 18) = ( 0.8922330 0.0000000 -0.1701749), wk = 0.0625000 k( 19) = ( 0.7435276 -0.2575664 -0.0567249), wk = 0.1250000 k( 20) = ( 0.5948221 0.0000000 0.0567251), wk = 0.0625000 extrapolated charge 9.89747, renormalised to 10.00000 total cpu time spent up to now is 12.11 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.0 total cpu time spent up to now is 12.77 secs total energy = -25.44089306 Ry Harris-Foulkes estimate = -25.36551896 Ry estimated scf accuracy < 0.00214389 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.01 secs total energy = -25.44092755 Ry Harris-Foulkes estimate = -25.44095352 Ry estimated scf accuracy < 0.00014660 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 13.25 secs total energy = -25.44093215 Ry Harris-Foulkes estimate = -25.44093241 Ry estimated scf accuracy < 0.00000110 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 13.59 secs End of self-consistent calculation k = 0.0000 0.0000 0.1702 ( 531 PWs) bands (ev): -5.2862 7.2183 9.1627 9.1627 11.5072 15.5958 15.5958 16.0294 17.5680 k =-0.1487-0.2576 0.2836 ( 522 PWs) bands (ev): -3.9035 2.5234 8.0021 10.9810 11.1823 12.1298 13.5198 17.9542 17.9839 k = 0.2974 0.5151-0.0567 ( 520 PWs) bands (ev): -2.0235 -0.5316 8.6082 8.6991 9.8307 13.2370 14.9718 16.4848 22.0434 k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev): -4.6634 4.4108 8.0488 9.3082 11.3775 14.6194 16.6022 16.8621 17.0345 k =-0.2974 0.0000 0.3971 ( 519 PWs) bands (ev): -3.1794 3.5381 6.6153 6.7297 7.8243 14.8053 17.0245 17.5043 17.6402 k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev): -0.7767 0.4000 4.0340 5.7798 10.4411 14.2194 16.5249 20.0466 20.5226 k = 0.0000 0.5151 0.1702 ( 521 PWs) bands (ev): -2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8633 17.5242 18.3129 k = 0.5948 0.0000-0.2836 ( 510 PWs) bands (ev): -1.5945 2.5290 3.5903 6.1304 7.2825 14.4921 18.7182 19.2615 21.9625 k = 0.4461-0.2576-0.1702 ( 521 PWs) bands (ev): -2.6694 1.1143 6.0966 7.6116 11.3805 13.8046 16.8633 17.5243 18.3130 k = 0.2974 0.0000-0.0567 ( 525 PWs) bands (ev): -4.6634 4.4108 8.0488 9.3082 11.3774 14.6194 16.6022 16.8622 17.0345 k = 0.2974 0.0000 0.2836 ( 522 PWs) bands (ev): -3.9035 2.5234 8.0021 10.9810 11.1823 12.1299 13.5198 17.9543 17.9838 k = 0.1487-0.2576 0.3971 ( 519 PWs) bands (ev): -3.1794 3.5380 6.6153 6.7296 7.8243 14.8054 17.0245 17.5043 17.6403 k = 0.5948 0.5151 0.0567 ( 510 PWs) bands (ev): -0.7767 0.3999 4.0340 5.7797 10.4411 14.2194 16.5248 20.0467 20.5227 k = 0.4461 0.2576 0.1702 ( 521 PWs) bands (ev): -2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8634 17.5242 18.3130 k = 0.0000 0.0000 0.5105 ( 522 PWs) bands (ev): -3.0064 1.4691 9.4445 9.4445 11.5032 11.5032 11.8451 13.2107 21.6660 k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev): -0.9277 0.1622 4.6222 7.7490 8.9776 13.8587 15.6740 18.7864 20.7189 k = 0.2974 0.5151 0.2836 ( 510 PWs) bands (ev): -1.5944 2.5290 3.5903 6.1303 7.2824 14.4921 18.7182 19.2615 21.9625 k = 0.8922 0.0000-0.1702 ( 520 PWs) bands (ev): -0.9277 0.1621 4.6222 7.7490 8.9776 13.8587 15.6740 18.7863 20.7189 k = 0.7435-0.2576-0.0567 ( 510 PWs) bands (ev): -0.7767 0.3999 4.0340 5.7798 10.4411 14.2195 16.5249 20.0466 20.5227 k = 0.5948 0.0000 0.0567 ( 520 PWs) bands (ev): -2.0236 -0.5316 8.6082 8.6991 9.8308 13.2370 14.9719 16.4847 22.0434 the Fermi energy is 11.5163 ev ! total energy = -25.44093296 Ry Harris-Foulkes estimate = -25.44093298 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000196 0.00000000 0.00123270 atom 2 type 1 force = 0.00000196 0.00000000 -0.00123270 Total force = 0.001743 Total SCF correction = 0.000128 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 312.45 0.00189638 0.00000000 0.00000001 278.97 0.00 0.00 0.00000000 0.00189641 0.00000000 0.00 278.97 0.00 0.00000001 0.00000000 0.00257925 0.00 0.00 379.42 Entering Dynamics; it = 6 time = 0.03630 pico-seconds new lattice vectors (alat unit) : 0.546100387 0.000000000 0.743592077 -0.273053217 0.472937245 0.743594997 -0.273053217 -0.472937245 0.743594997 new unit-cell volume = 198.4958 (a.u.)^3 new positions in cryst coord As 0.249841293 0.249835284 0.249835284 As -0.249841293 -0.249835284 -0.249835284 new positions in cart coord (alat unit) As 0.000001771 0.000000000 0.557332541 As -0.000001771 0.000000000 -0.557332541 Ekin = 0.12161292 Ry T = 3207.1 K Etot = -24.61753048 new unit-cell volume = 198.49579 a.u.^3 ( 29.41404 Ang^3 ) CELL_PARAMETERS (alat) 0.546100387 0.000000000 0.743592077 -0.273053217 0.472937245 0.743594997 -0.273053217 -0.472937245 0.743594997 ATOMIC_POSITIONS (crystal) As 0.249841293 0.249835284 0.249835284 As -0.249841293 -0.249835284 -0.249835284 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000006 0.0000000 0.1681025), wk = 0.0625000 k( 2) = ( -0.1525955 -0.2643057 0.2801704), wk = 0.1250000 k( 3) = ( 0.3051929 0.5286114 -0.0560333), wk = 0.1250000 k( 4) = ( 0.1525967 0.2643057 0.0560346), wk = 0.1250000 k( 5) = ( -0.3051917 0.0000000 0.3922383), wk = 0.0625000 k( 6) = ( 0.1525967 0.7929170 0.0560346), wk = 0.1250000 k( 7) = ( 0.0000006 0.5286114 0.1681025), wk = 0.1250000 k( 8) = ( 0.6103851 0.0000000 -0.2801691), wk = 0.0625000 k( 9) = ( 0.4577890 -0.2643057 -0.1681012), wk = 0.1250000 k( 10) = ( 0.3051929 0.0000000 -0.0560333), wk = 0.0625000 k( 11) = ( 0.3051941 0.0000000 0.2801716), wk = 0.0625000 k( 12) = ( 0.1525979 -0.2643057 0.3922395), wk = 0.1250000 k( 13) = ( 0.6103863 0.5286114 0.0560358), wk = 0.1250000 k( 14) = ( 0.4577902 0.2643057 0.1681037), wk = 0.1250000 k( 15) = ( 0.0000018 0.0000000 0.5043074), wk = 0.0625000 k( 16) = ( 0.4577902 0.7929170 0.1681037), wk = 0.1250000 k( 17) = ( 0.3051941 0.5286114 0.2801716), wk = 0.1250000 k( 18) = ( 0.9155786 0.0000000 -0.1681000), wk = 0.0625000 k( 19) = ( 0.7629825 -0.2643057 -0.0560321), wk = 0.1250000 k( 20) = ( 0.6103863 0.0000000 0.0560358), wk = 0.0625000 extrapolated charge 9.59810, renormalised to 10.00000 total cpu time spent up to now is 13.87 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 14.41 secs total energy = -25.42385367 Ry Harris-Foulkes estimate = -25.12212855 Ry estimated scf accuracy < 0.00024045 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 3.2 total cpu time spent up to now is 14.80 secs total energy = -25.42425660 Ry Harris-Foulkes estimate = -25.42429046 Ry estimated scf accuracy < 0.00009650 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15.03 secs total energy = -25.42424822 Ry Harris-Foulkes estimate = -25.42425894 Ry estimated scf accuracy < 0.00002150 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.30 secs total energy = -25.42425075 Ry Harris-Foulkes estimate = -25.42425081 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.6 total cpu time spent up to now is 15.60 secs End of self-consistent calculation k = 0.0000 0.0000 0.1681 ( 531 PWs) bands (ev): -5.0749 7.7095 9.9734 9.9735 12.4245 16.3608 16.3609 17.0867 18.3674 k =-0.1526-0.2643 0.2802 ( 522 PWs) bands (ev): -3.6507 3.1508 8.1473 11.7358 11.8246 12.9726 14.5725 18.5393 18.9233 k = 0.3052 0.5286-0.0560 ( 520 PWs) bands (ev): -1.6113 -0.1231 8.9150 9.2315 10.5641 13.8437 15.7819 16.8564 22.1173 k = 0.1526 0.2643 0.0560 ( 525 PWs) bands (ev): -4.3993 5.1406 8.7475 9.7723 11.8682 15.4649 17.1157 17.2120 17.8531 k =-0.3052 0.0000 0.3922 ( 519 PWs) bands (ev): -2.9316 3.9806 7.1571 7.4397 8.3307 15.3061 18.0294 18.7236 19.0078 k = 0.1526 0.7929 0.0560 ( 510 PWs) bands (ev): -0.3929 0.9428 4.4355 5.9991 11.0495 15.1749 17.2906 20.9157 21.7254 k = 0.0000 0.5286 0.1681 ( 521 PWs) bands (ev): -2.3076 1.6802 6.5177 8.0130 11.8444 14.2294 17.6957 18.3678 19.3063 k = 0.6104 0.0000-0.2802 ( 510 PWs) bands (ev): -1.1831 3.0635 3.8505 6.7840 7.7352 14.7764 19.5450 20.3416 23.1048 k = 0.4578-0.2643-0.1681 ( 521 PWs) bands (ev): -2.3076 1.6802 6.5177 8.0129 11.8445 14.2294 17.6956 18.3678 19.3065 k = 0.3052 0.0000-0.0560 ( 525 PWs) bands (ev): -4.3993 5.1407 8.7474 9.7723 11.8681 15.4649 17.1157 17.2121 17.8532 k = 0.3052 0.0000 0.2802 ( 522 PWs) bands (ev): -3.6507 3.1507 8.1474 11.7358 11.8246 12.9727 14.5725 18.5391 18.9233 k = 0.1526-0.2643 0.3922 ( 519 PWs) bands (ev): -2.9315 3.9805 7.1572 7.4397 8.3307 15.3061 18.0294 18.7236 19.0078 k = 0.6104 0.5286 0.0560 ( 510 PWs) bands (ev): -0.3928 0.9427 4.4355 5.9990 11.0494 15.1748 17.2905 20.9157 21.7256 k = 0.4578 0.2643 0.1681 ( 521 PWs) bands (ev): -2.3076 1.6802 6.5176 8.0130 11.8444 14.2293 17.6957 18.3678 19.3065 k = 0.0000 0.0000 0.5043 ( 522 PWs) bands (ev): -2.8289 1.6408 10.2889 10.2889 12.3312 12.3313 13.0492 14.4185 22.4392 k = 0.4578 0.7929 0.1681 ( 520 PWs) bands (ev): -0.6922 0.4676 5.0867 8.4450 9.8219 14.8138 17.0239 19.9812 21.1603 k = 0.3052 0.5286 0.2802 ( 510 PWs) bands (ev): -1.1830 3.0634 3.8506 6.7840 7.7352 14.7763 19.5450 20.3416 23.1049 k = 0.9156 0.0000-0.1681 ( 520 PWs) bands (ev): -0.6922 0.4676 5.0867 8.4450 9.8220 14.8138 17.0239 19.9811 21.1603 k = 0.7630-0.2643-0.0560 ( 510 PWs) bands (ev): -0.3928 0.9427 4.4355 5.9991 11.0494 15.1749 17.2906 20.9155 21.7255 k = 0.6104 0.0000 0.0560 ( 520 PWs) bands (ev): -1.6113 -0.1230 8.9149 9.2315 10.5642 13.8438 15.7819 16.8562 22.1174 the Fermi energy is 12.3808 ev ! total energy = -25.42425081 Ry Harris-Foulkes estimate = -25.42425081 Ry estimated scf accuracy < 5.8E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000501 0.00000000 0.00059459 atom 2 type 1 force = 0.00000501 0.00000000 -0.00059459 Total force = 0.000841 Total SCF correction = 0.000004 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 394.28 0.00258677 0.00000000 0.00000007 380.53 0.00 0.01 0.00000000 0.00258683 0.00000000 0.00 380.54 0.00 0.00000007 0.00000000 0.00286718 0.01 0.00 421.78 Entering Dynamics; it = 7 time = 0.04356 pico-seconds new lattice vectors (alat unit) : 0.523759345 0.000000000 0.739443486 -0.261884446 0.453591180 0.739445858 -0.261884446 -0.453591180 0.739445858 new unit-cell volume = 181.5694 (a.u.)^3 new positions in cryst coord As 0.250071148 0.250086386 0.250086386 As -0.250071148 -0.250086386 -0.250086386 new positions in cart coord (alat unit) As -0.000010368 0.000000000 0.554764166 As 0.000010368 0.000000000 -0.554764166 Ekin = 0.01482568 Ry T = 2759.3 K Etot = -24.73475155 new unit-cell volume = 181.56943 a.u.^3 ( 26.90581 Ang^3 ) CELL_PARAMETERS (alat) 0.523759345 0.000000000 0.739443486 -0.261884446 0.453591180 0.739445858 -0.261884446 -0.453591180 0.739445858 ATOMIC_POSITIONS (crystal) As 0.250071148 0.250086386 0.250086386 As -0.250071148 -0.250086386 -0.250086386 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000005 0.0000000 0.1690457), wk = 0.0625000 k( 2) = ( -0.1591043 -0.2755786 0.2817421), wk = 0.1250000 k( 3) = ( 0.3182102 0.5511571 -0.0563472), wk = 0.1250000 k( 4) = ( 0.1591054 0.2755786 0.0563492), wk = 0.1250000 k( 5) = ( -0.3182092 0.0000000 0.3944386), wk = 0.0625000 k( 6) = ( 0.1591054 0.8267357 0.0563492), wk = 0.1250000 k( 7) = ( 0.0000005 0.5511571 0.1690457), wk = 0.1250000 k( 8) = ( 0.6364199 0.0000000 -0.2817401), wk = 0.0625000 k( 9) = ( 0.4773150 -0.2755786 -0.1690436), wk = 0.1250000 k( 10) = ( 0.3182102 0.0000000 -0.0563472), wk = 0.0625000 k( 11) = ( 0.3182112 0.0000000 0.2817442), wk = 0.0625000 k( 12) = ( 0.1591064 -0.2755786 0.3944406), wk = 0.1250000 k( 13) = ( 0.6364209 0.5511571 0.0563513), wk = 0.1250000 k( 14) = ( 0.4773161 0.2755786 0.1690477), wk = 0.1250000 k( 15) = ( 0.0000015 0.0000000 0.5071371), wk = 0.0625000 k( 16) = ( 0.4773161 0.8267357 0.1690477), wk = 0.1250000 k( 17) = ( 0.3182112 0.5511571 0.2817442), wk = 0.1250000 k( 18) = ( 0.9546306 0.0000000 -0.1690416), wk = 0.0625000 k( 19) = ( 0.7955258 -0.2755786 -0.0563451), wk = 0.1250000 k( 20) = ( 0.6364209 0.0000000 0.0563513), wk = 0.0625000 extrapolated charge 9.06781, renormalised to 10.00000 total cpu time spent up to now is 15.87 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.6 total cpu time spent up to now is 16.45 secs total energy = -25.36345690 Ry Harris-Foulkes estimate = -24.63672054 Ry estimated scf accuracy < 0.00149565 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.82 secs total energy = -25.36528801 Ry Harris-Foulkes estimate = -25.36539829 Ry estimated scf accuracy < 0.00030362 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17.05 secs total energy = -25.36527161 Ry Harris-Foulkes estimate = -25.36529702 Ry estimated scf accuracy < 0.00005319 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.32 secs total energy = -25.36525964 Ry Harris-Foulkes estimate = -25.36525994 Ry estimated scf accuracy < 0.00000083 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.5 total cpu time spent up to now is 17.61 secs total energy = -25.36527786 Ry Harris-Foulkes estimate = -25.36527798 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.9 total cpu time spent up to now is 17.87 secs End of self-consistent calculation k = 0.0000 0.0000 0.1690 ( 531 PWs) bands (ev): -4.5367 8.9917 11.6537 11.6538 14.8969 18.2006 18.2007 19.3522 19.6810 k =-0.1591-0.2756 0.2817 ( 522 PWs) bands (ev): -3.0131 4.5143 8.9827 13.3296 13.4153 14.8042 16.8599 20.3013 20.9830 k = 0.3182 0.5512-0.0563 ( 520 PWs) bands (ev): -0.7153 0.8354 9.8747 10.6172 12.1907 15.4109 17.7605 18.3498 23.2768 k = 0.1591 0.2756 0.0563 ( 525 PWs) bands (ev): -3.7797 6.7306 10.2153 11.0631 13.2400 17.4483 18.2719 18.9230 19.8953 k =-0.3182 0.0000 0.3944 ( 519 PWs) bands (ev): -2.2631 5.1595 8.3876 8.8420 9.7415 16.5575 20.2016 21.2204 21.8574 k = 0.1591 0.8267 0.0563 ( 510 PWs) bands (ev): 0.5716 2.1358 5.3618 6.8063 12.5737 17.2153 18.9747 22.9916 23.7660 k = 0.0000 0.5512 0.1690 ( 521 PWs) bands (ev): -1.4933 2.9298 7.5615 9.1316 13.2001 15.6455 19.4328 20.5966 21.5839 k = 0.6364 0.0000-0.2817 ( 510 PWs) bands (ev): -0.2149 4.3520 4.5941 8.0912 9.0036 15.8031 21.5769 22.7448 25.6588 k = 0.4773-0.2756-0.1690 ( 521 PWs) bands (ev): -1.4934 2.9298 7.5616 9.1315 13.2002 15.6454 19.4327 20.5965 21.5842 k = 0.3182 0.0000-0.0563 ( 525 PWs) bands (ev): -3.7798 6.7307 10.2152 11.0631 13.2399 17.4482 18.2720 18.9231 19.8953 k = 0.3182 0.0000 0.2817 ( 522 PWs) bands (ev): -3.0130 4.5143 8.9827 13.3297 13.4152 14.8042 16.8599 20.3010 20.9831 k = 0.1591-0.2756 0.3944 ( 519 PWs) bands (ev): -2.2630 5.1594 8.3877 8.8420 9.7414 16.5575 20.2015 21.2203 21.8574 k = 0.6364 0.5512 0.0564 ( 510 PWs) bands (ev): 0.5716 2.1358 5.3618 6.8063 12.5735 17.2152 18.9746 22.9916 23.7659 k = 0.4773 0.2756 0.1690 ( 521 PWs) bands (ev): -1.4933 2.9298 7.5615 9.1316 13.2001 15.6453 19.4327 20.5966 21.5841 k = 0.0000 0.0000 0.5071 ( 522 PWs) bands (ev): -2.2378 2.4119 11.9694 11.9695 14.0561 14.0562 15.4576 16.7868 24.4883 k = 0.4773 0.8267 0.1690 ( 520 PWs) bands (ev): 0.0560 1.3657 6.1299 9.8658 11.5721 16.8142 19.7024 21.9539 23.2164 k = 0.3182 0.5512 0.2817 ( 510 PWs) bands (ev): -0.2148 4.3519 4.5941 8.0913 9.0035 15.8031 21.5769 22.7448 25.6590 k = 0.9546 0.0000-0.1690 ( 520 PWs) bands (ev): 0.0561 1.3656 6.1299 9.8658 11.5722 16.8142 19.7024 21.9540 23.2163 k = 0.7955-0.2756-0.0563 ( 510 PWs) bands (ev): 0.5717 2.1358 5.3618 6.8063 12.5735 17.2154 18.9747 22.9915 23.7660 k = 0.6364 0.0000 0.0564 ( 520 PWs) bands (ev): -0.7153 0.8355 9.8746 10.6172 12.1907 15.4109 17.7605 18.3496 23.2769 the Fermi energy is 14.3696 ev ! total energy = -25.36527788 Ry Harris-Foulkes estimate = -25.36527789 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00002139 0.00000000 -0.00044358 atom 2 type 1 force = -0.00002139 0.00000000 0.00044358 Total force = 0.000628 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 659.96 0.00451629 0.00000000 0.00000015 664.37 0.00 0.02 0.00000000 0.00451645 0.00000000 0.00 664.39 0.00 0.00000015 0.00000000 0.00442628 0.02 0.00 651.13 Entering Dynamics; it = 8 time = 0.05082 pico-seconds new lattice vectors (alat unit) : 0.536639206 0.000000000 0.757278275 -0.268321188 0.464744244 0.757278659 -0.268321188 -0.464744244 0.757278659 new unit-cell volume = 195.2049 (a.u.)^3 new positions in cryst coord As 0.250061477 0.250076443 0.250076443 As -0.250061477 -0.250076443 -0.250076443 new positions in cart coord (alat unit) As -0.000008824 0.000000000 0.568121231 As 0.000008824 0.000000000 -0.568121231 Ekin = 0.01401442 Ry T = 2435.3 K Etot = -24.73412140 new unit-cell volume = 195.20490 a.u.^3 ( 28.92638 Ang^3 ) CELL_PARAMETERS (alat) 0.536639206 0.000000000 0.757278275 -0.268321188 0.464744244 0.757278659 -0.268321188 -0.464744244 0.757278659 ATOMIC_POSITIONS (crystal) As 0.250061477 0.250076443 0.250076443 As -0.250061477 -0.250076443 -0.250076443 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000001 0.0000000 0.1650648), wk = 0.0625000 k( 2) = ( -0.1552870 -0.2689651 0.2751077), wk = 0.1250000 k( 3) = ( 0.3105743 0.5379303 -0.0550212), wk = 0.1250000 k( 4) = ( 0.1552872 0.2689651 0.0550218), wk = 0.1250000 k( 5) = ( -0.3105741 0.0000000 0.3851507), wk = 0.0625000 k( 6) = ( 0.1552872 0.8068954 0.0550218), wk = 0.1250000 k( 7) = ( 0.0000001 0.5379303 0.1650648), wk = 0.1250000 k( 8) = ( 0.6211484 0.0000000 -0.2751071), wk = 0.0625000 k( 9) = ( 0.4658614 -0.2689651 -0.1650641), wk = 0.1250000 k( 10) = ( 0.3105743 0.0000000 -0.0550212), wk = 0.0625000 k( 11) = ( 0.3105744 0.0000000 0.2751084), wk = 0.0625000 k( 12) = ( 0.1552873 -0.2689651 0.3851513), wk = 0.1250000 k( 13) = ( 0.6211486 0.5379303 0.0550225), wk = 0.1250000 k( 14) = ( 0.4658615 0.2689651 0.1650654), wk = 0.1250000 k( 15) = ( 0.0000002 0.0000000 0.4951943), wk = 0.0625000 k( 16) = ( 0.4658615 0.8068954 0.1650654), wk = 0.1250000 k( 17) = ( 0.3105744 0.5379303 0.2751084), wk = 0.1250000 k( 18) = ( 0.9317228 0.0000000 -0.1650635), wk = 0.0625000 k( 19) = ( 0.7764357 -0.2689651 -0.0550205), wk = 0.1250000 k( 20) = ( 0.6211486 0.0000000 0.0550225), wk = 0.0625000 extrapolated charge 10.69849, renormalised to 10.00000 total cpu time spent up to now is 18.15 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 total cpu time spent up to now is 18.70 secs total energy = -25.41438797 Ry Harris-Foulkes estimate = -25.95206992 Ry estimated scf accuracy < 0.00034220 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.0 total cpu time spent up to now is 19.12 secs total energy = -25.41543709 Ry Harris-Foulkes estimate = -25.41553037 Ry estimated scf accuracy < 0.00029414 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 19.36 secs total energy = -25.41539428 Ry Harris-Foulkes estimate = -25.41544198 Ry estimated scf accuracy < 0.00009008 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.64 secs total energy = -25.41540473 Ry Harris-Foulkes estimate = -25.41540794 Ry estimated scf accuracy < 0.00000599 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.93 secs total energy = -25.41540542 Ry Harris-Foulkes estimate = -25.41540568 Ry estimated scf accuracy < 0.00000053 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 1.5 total cpu time spent up to now is 20.17 secs End of self-consistent calculation k = 0.0000 0.0000 0.1651 ( 531 PWs) bands (ev): -4.9897 7.6625 10.4707 10.4708 12.9256 16.7191 16.7192 17.6769 18.4333 k =-0.1553-0.2690 0.2751 ( 522 PWs) bands (ev): -3.5473 3.4729 8.0242 12.1337 12.1512 13.4304 15.0669 18.6045 19.5600 k = 0.3106 0.5379-0.0550 ( 520 PWs) bands (ev): -1.3873 0.0679 8.8499 9.5747 10.9359 14.0808 16.1121 16.7107 21.7410 k = 0.1553 0.2690 0.0550 ( 525 PWs) bands (ev): -4.2731 5.5183 9.1662 9.8511 12.0267 15.6573 17.0250 17.3948 18.1977 k =-0.3106 0.0000 0.3852 ( 519 PWs) bands (ev): -2.8482 4.0271 7.4429 7.8964 8.5957 15.5332 18.5722 19.4201 19.7846 k = 0.1553 0.8069 0.0550 ( 510 PWs) bands (ev): -0.2404 1.2293 4.6494 5.9967 11.2618 15.6648 17.7725 21.1139 22.2284 k = 0.0000 0.5379 0.1651 ( 521 PWs) bands (ev): -2.1218 1.9797 6.7004 8.1471 11.8726 14.2445 18.0038 18.8865 19.7900 k = 0.6211 0.0000-0.2751 ( 510 PWs) bands (ev): -0.9849 3.2585 3.9321 7.1984 7.9004 14.8193 19.8182 20.7930 23.4603 k = 0.4659-0.2690-0.1651 ( 521 PWs) bands (ev): -2.1218 1.9797 6.7004 8.1471 11.8726 14.2445 18.0037 18.8864 19.7900 k = 0.3106 0.0000-0.0550 ( 525 PWs) bands (ev): -4.2731 5.5183 9.1662 9.8511 12.0266 15.6573 17.0250 17.3948 18.1977 k = 0.3106 0.0000 0.2751 ( 522 PWs) bands (ev): -3.5473 3.4729 8.0242 12.1338 12.1511 13.4304 15.0669 18.6044 19.5600 k = 0.1553-0.2690 0.3852 ( 519 PWs) bands (ev): -2.8482 4.0271 7.4429 7.8964 8.5957 15.5332 18.5722 19.4201 19.7846 k = 0.6211 0.5379 0.0550 ( 510 PWs) bands (ev): -0.2404 1.2293 4.6494 5.9967 11.2618 15.6648 17.7725 21.1140 22.2283 k = 0.4659 0.2690 0.1651 ( 521 PWs) bands (ev): -2.1218 1.9798 6.7004 8.1471 11.8726 14.2444 18.0037 18.8865 19.7900 k = 0.0000 0.0000 0.4952 ( 522 PWs) bands (ev): -2.8132 1.5512 10.8231 10.8231 12.8232 12.8232 13.8251 15.1760 22.6844 k = 0.4659 0.8069 0.1651 ( 520 PWs) bands (ev): -0.6659 0.5115 5.3673 8.8738 10.3257 15.3507 17.8501 20.4457 21.3789 k = 0.3106 0.5379 0.2751 ( 510 PWs) bands (ev): -0.9849 3.2585 3.9321 7.1984 7.9004 14.8192 19.8182 20.7930 23.4604 k = 0.9317 0.0000-0.1651 ( 520 PWs) bands (ev): -0.6659 0.5115 5.3673 8.8738 10.3257 15.3507 17.8501 20.4458 21.3789 k = 0.7764-0.2690-0.0550 ( 510 PWs) bands (ev): -0.2404 1.2292 4.6494 5.9967 11.2618 15.6648 17.7725 21.1139 22.2284 k = 0.6211 0.0000 0.0550 ( 520 PWs) bands (ev): -1.3873 0.0680 8.8499 9.5747 10.9359 14.0808 16.1121 16.7107 21.7410 the Fermi energy is 12.8762 ev ! total energy = -25.41540547 Ry Harris-Foulkes estimate = -25.41540547 Ry estimated scf accuracy < 2.1E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001476 0.00000000 -0.00027755 atom 2 type 1 force = -0.00001476 0.00000000 0.00027755 Total force = 0.000393 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 435.67 0.00300169 0.00000000 0.00000002 441.56 0.00 0.00 0.00000000 0.00300170 0.00000000 0.00 441.57 0.00 0.00000002 0.00000000 0.00288142 0.00 0.00 423.87 Entering Dynamics; it = 9 time = 0.05808 pico-seconds new lattice vectors (alat unit) : 0.533162644 0.000000000 0.752296306 -0.266582541 0.461733334 0.752296709 -0.266582541 -0.461733334 0.752296709 new unit-cell volume = 191.4161 (a.u.)^3 new positions in cryst coord As 0.250049474 0.250060118 0.250060118 As -0.250049474 -0.250060118 -0.250060118 new positions in cart coord (alat unit) As -0.000006284 0.000000000 0.564350104 As 0.000006284 0.000000000 -0.564350104 Ekin = 0.00327524 Ry T = 2145.3 K Etot = -24.74864215 new unit-cell volume = 191.41611 a.u.^3 ( 28.36494 Ang^3 ) CELL_PARAMETERS (alat) 0.533162644 0.000000000 0.752296306 -0.266582541 0.461733334 0.752296709 -0.266582541 -0.461733334 0.752296709 ATOMIC_POSITIONS (crystal) As 0.250049474 0.250060118 0.250060118 As -0.250049474 -0.250060118 -0.250060118 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000001 0.0000000 0.1661579), wk = 0.0625000 k( 2) = ( -0.1562996 -0.2707190 0.2769296), wk = 0.1250000 k( 3) = ( 0.3125995 0.5414381 -0.0553856), wk = 0.1250000 k( 4) = ( 0.1562998 0.2707190 0.0553861), wk = 0.1250000 k( 5) = ( -0.3125994 0.0000000 0.3877014), wk = 0.0625000 k( 6) = ( 0.1562998 0.8121571 0.0553861), wk = 0.1250000 k( 7) = ( 0.0000001 0.5414381 0.1661579), wk = 0.1250000 k( 8) = ( 0.6251990 0.0000000 -0.2769291), wk = 0.0625000 k( 9) = ( 0.4688993 -0.2707190 -0.1661574), wk = 0.1250000 k( 10) = ( 0.3125995 0.0000000 -0.0553856), wk = 0.0625000 k( 11) = ( 0.3125997 0.0000000 0.2769301), wk = 0.0625000 k( 12) = ( 0.1563000 -0.2707190 0.3877019), wk = 0.1250000 k( 13) = ( 0.6251992 0.5414381 0.0553866), wk = 0.1250000 k( 14) = ( 0.4688994 0.2707190 0.1661584), wk = 0.1250000 k( 15) = ( 0.0000003 0.0000000 0.4984736), wk = 0.0625000 k( 16) = ( 0.4688994 0.8121571 0.1661584), wk = 0.1250000 k( 17) = ( 0.3125997 0.5414381 0.2769301), wk = 0.1250000 k( 18) = ( 0.9377986 0.0000000 -0.1661569), wk = 0.0625000 k( 19) = ( 0.7814989 -0.2707190 -0.0553851), wk = 0.1250000 k( 20) = ( 0.6251992 0.0000000 0.0553866), wk = 0.0625000 extrapolated charge 9.80207, renormalised to 10.00000 total cpu time spent up to now is 20.45 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 total cpu time spent up to now is 20.90 secs total energy = -25.40343417 Ry Harris-Foulkes estimate = -25.25152585 Ry estimated scf accuracy < 0.00004858 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21.26 secs total energy = -25.40352173 Ry Harris-Foulkes estimate = -25.40352823 Ry estimated scf accuracy < 0.00001842 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 1.0 total cpu time spent up to now is 21.50 secs total energy = -25.40352001 Ry Harris-Foulkes estimate = -25.40352215 Ry estimated scf accuracy < 0.00000420 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.76 secs End of self-consistent calculation k = 0.0000 0.0000 0.1662 ( 531 PWs) bands (ev): -4.8699 8.0229 10.7809 10.7809 13.4362 17.1118 17.1118 18.1189 18.7630 k =-0.1563-0.2707 0.2769 ( 522 PWs) bands (ev): -3.4056 3.7501 8.2791 12.4584 12.4749 13.7930 15.5410 19.0560 19.9307 k = 0.3126 0.5414-0.0554 ( 520 PWs) bands (ev): -1.2091 0.2722 9.1223 9.8491 11.2669 14.4330 16.5489 17.1488 22.1510 k = 0.1563 0.2707 0.0554 ( 525 PWs) bands (ev): -4.1426 5.8420 9.4417 10.1708 12.3483 16.1458 17.3404 17.8012 18.6473 k =-0.3126 0.0000 0.3877 ( 519 PWs) bands (ev): -2.6925 4.3314 7.6915 8.1442 8.8950 15.8044 19.0034 19.8951 20.3293 k = 0.1563 0.8122 0.0554 ( 510 PWs) bands (ev): -0.0244 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6207 22.6301 k = 0.0000 0.5414 0.1662 ( 521 PWs) bands (ev): -1.9551 2.2323 6.9274 8.4074 12.2247 14.6172 18.4009 19.3181 20.2651 k = 0.6252 0.0000-0.2769 ( 510 PWs) bands (ev): -0.7805 3.5512 4.1065 7.4325 8.1887 15.0808 20.2856 21.3098 24.0439 k = 0.4689-0.2707-0.1662 ( 521 PWs) bands (ev): -1.9551 2.2323 6.9274 8.4074 12.2247 14.6172 18.4009 19.3181 20.2651 k = 0.3126 0.0000-0.0554 ( 525 PWs) bands (ev): -4.1426 5.8421 9.4417 10.1708 12.3483 16.1457 17.3404 17.8012 18.6473 k = 0.3126 0.0000 0.2769 ( 522 PWs) bands (ev): -3.4056 3.7501 8.2791 12.4585 12.4748 13.7930 15.5410 19.0560 19.9307 k = 0.1563-0.2707 0.3877 ( 519 PWs) bands (ev): -2.6925 4.3314 7.6915 8.1442 8.8950 15.8043 19.0034 19.8951 20.3292 k = 0.6252 0.5414 0.0554 ( 510 PWs) bands (ev): -0.0243 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6207 22.6301 k = 0.4689 0.2707 0.1662 ( 521 PWs) bands (ev): -1.9551 2.2323 6.9273 8.4074 12.2246 14.6171 18.4009 19.3181 20.2651 k = 0.0000 0.0000 0.4985 ( 522 PWs) bands (ev): -2.6598 1.7825 11.1239 11.1239 13.1478 13.1478 14.2547 15.5995 23.1578 k = 0.4689 0.8122 0.1662 ( 520 PWs) bands (ev): -0.4728 0.7397 5.5672 9.1343 10.6530 15.7361 18.3379 20.8528 21.8580 k = 0.3126 0.5414 0.2769 ( 510 PWs) bands (ev): -0.7805 3.5512 4.1065 7.4325 8.1887 15.0807 20.2856 21.3098 24.0439 k = 0.9378 0.0000-0.1662 ( 520 PWs) bands (ev): -0.4728 0.7397 5.5672 9.1342 10.6530 15.7361 18.3379 20.8528 21.8580 k = 0.7815-0.2707-0.0554 ( 510 PWs) bands (ev): -0.0243 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6206 22.6301 k = 0.6252 0.0000 0.0554 ( 520 PWs) bands (ev): -1.2091 0.2722 9.1223 9.8491 11.2669 14.4330 16.5489 17.1488 22.1510 the Fermi energy is 13.2050 ev ! total energy = -25.40352050 Ry Harris-Foulkes estimate = -25.40352053 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001174 0.00000000 -0.00024332 atom 2 type 1 force = -0.00001174 0.00000000 0.00024332 Total force = 0.000345 Total SCF correction = 0.000003 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 490.01 0.00336856 0.00000000 0.00000002 495.53 0.00 0.00 0.00000000 0.00336857 0.00000000 0.00 495.53 0.00 0.00000002 0.00000000 0.00325594 0.00 0.00 478.96 Entering Dynamics; it = 10 time = 0.06534 pico-seconds new lattice vectors (alat unit) : 0.529348741 0.000000000 0.750386681 -0.264674797 0.458430098 0.750386781 -0.264674797 -0.458430098 0.750386781 new unit-cell volume = 188.2081 (a.u.)^3 new positions in cryst coord As 0.250032364 0.250038679 0.250038679 As -0.250032364 -0.250038679 -0.250038679 new positions in cart coord (alat unit) As -0.000003556 0.000000000 0.562872394 As 0.000003556 0.000000000 -0.562872394 Ekin = 0.00063912 Ry T = 1909.4 K Etot = -24.75227113 new unit-cell volume = 188.20805 a.u.^3 ( 27.88956 Ang^3 ) CELL_PARAMETERS (alat) 0.529348741 0.000000000 0.750386681 -0.264674797 0.458430098 0.750386781 -0.264674797 -0.458430098 0.750386781 ATOMIC_POSITIONS (crystal) As 0.250032364 0.250038679 0.250038679 As -0.250032364 -0.250038679 -0.250038679 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1665808), wk = 0.0625000 k( 2) = ( -0.1574260 -0.2726697 0.2776346), wk = 0.1250000 k( 3) = ( 0.3148521 0.5453394 -0.0555268), wk = 0.1250000 k( 4) = ( 0.1574261 0.2726697 0.0555270), wk = 0.1250000 k( 5) = ( -0.3148521 0.0000000 0.3886883), wk = 0.0625000 k( 6) = ( 0.1574261 0.8180091 0.0555270), wk = 0.1250000 k( 7) = ( 0.0000000 0.5453394 0.1665808), wk = 0.1250000 k( 8) = ( 0.6297042 0.0000000 -0.2776344), wk = 0.0625000 k( 9) = ( 0.4722782 -0.2726697 -0.1665806), wk = 0.1250000 k( 10) = ( 0.3148521 0.0000000 -0.0555268), wk = 0.0625000 k( 11) = ( 0.3148522 0.0000000 0.2776347), wk = 0.0625000 k( 12) = ( 0.1574261 -0.2726697 0.3886885), wk = 0.1250000 k( 13) = ( 0.6297043 0.5453394 0.0555272), wk = 0.1250000 k( 14) = ( 0.4722782 0.2726697 0.1665809), wk = 0.1250000 k( 15) = ( 0.0000001 0.0000000 0.4997423), wk = 0.0625000 k( 16) = ( 0.4722782 0.8180091 0.1665809), wk = 0.1250000 k( 17) = ( 0.3148522 0.5453394 0.2776347), wk = 0.1250000 k( 18) = ( 0.9445564 0.0000000 -0.1665804), wk = 0.0625000 k( 19) = ( 0.7871303 -0.2726697 -0.0555266), wk = 0.1250000 k( 20) = ( 0.6297043 0.0000000 0.0555272), wk = 0.0625000 extrapolated charge 9.82955, renormalised to 10.00000 total cpu time spent up to now is 22.05 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 total cpu time spent up to now is 22.49 secs total energy = -25.39214935 Ry Harris-Foulkes estimate = -25.26013259 Ry estimated scf accuracy < 0.00003299 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22.84 secs total energy = -25.39221122 Ry Harris-Foulkes estimate = -25.39221585 Ry estimated scf accuracy < 0.00001332 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.08 secs total energy = -25.39220993 Ry Harris-Foulkes estimate = -25.39221151 Ry estimated scf accuracy < 0.00000312 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.35 secs End of self-consistent calculation k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev): -4.7666 8.2783 11.0881 11.0881 13.9073 17.4612 17.4612 18.5371 19.0093 k =-0.1574-0.2727 0.2776 ( 522 PWs) bands (ev): -3.2833 4.0042 8.4571 12.7441 12.7857 14.1325 15.9658 19.4071 20.3096 k = 0.3149 0.5453-0.0555 ( 520 PWs) bands (ev): -1.0426 0.4536 9.3219 10.1070 11.5698 14.7348 16.9262 17.4598 22.4121 k = 0.1574 0.2727 0.0555 ( 525 PWs) bands (ev): -4.0256 6.1388 9.7110 10.4232 12.6161 16.5313 17.5715 18.1364 19.0373 k =-0.3149 0.0000 0.3887 ( 519 PWs) bands (ev): -2.5625 4.5629 7.9216 8.3974 9.1671 16.0432 19.4065 20.3514 20.8514 k = 0.1574 0.8180 0.0555 ( 510 PWs) bands (ev): 0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220 22.9382 k = 0.0000 0.5453 0.1666 ( 521 PWs) bands (ev): -1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301 20.6934 k = 0.6297 0.0000-0.2776 ( 510 PWs) bands (ev): -0.5973 3.7976 4.2516 7.6693 8.4348 15.2884 20.6754 21.7599 24.5232 k = 0.4723-0.2727-0.1666 ( 521 PWs) bands (ev): -1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301 20.6934 k = 0.3149 0.0000-0.0555 ( 525 PWs) bands (ev): -4.0256 6.1388 9.7110 10.4232 12.6161 16.5313 17.5715 18.1364 19.0373 k = 0.3149 0.0000 0.2776 ( 522 PWs) bands (ev): -3.2833 4.0042 8.4571 12.7441 12.7856 14.1324 15.9657 19.4071 20.3096 k = 0.1574-0.2727 0.3887 ( 519 PWs) bands (ev): -2.5625 4.5629 7.9216 8.3974 9.1671 16.0432 19.4065 20.3514 20.8514 k = 0.6297 0.5453 0.0555 ( 510 PWs) bands (ev): 0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220 22.9382 k = 0.4723 0.2727 0.1666 ( 521 PWs) bands (ev): -1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301 20.6933 k = 0.0000 0.0000 0.4997 ( 522 PWs) bands (ev): -2.5407 1.9446 11.4282 11.4282 13.4641 13.4641 14.6910 16.0267 23.5525 k = 0.4723 0.8180 0.1666 ( 520 PWs) bands (ev): -0.3228 0.9178 5.7610 9.3932 10.9732 16.1039 18.8233 21.1880 22.2909 k = 0.3149 0.5453 0.2776 ( 510 PWs) bands (ev): -0.5973 3.7976 4.2516 7.6693 8.4348 15.2884 20.6754 21.7599 24.5232 k = 0.9446 0.0000-0.1666 ( 520 PWs) bands (ev): -0.3228 0.9178 5.7610 9.3932 10.9732 16.1039 18.8233 21.1880 22.2909 k = 0.7871-0.2727-0.0555 ( 510 PWs) bands (ev): 0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220 22.9382 k = 0.6297 0.0000 0.0555 ( 520 PWs) bands (ev): -1.0426 0.4536 9.3219 10.1070 11.5698 14.7348 16.9262 17.4598 22.4121 the Fermi energy is 13.5214 ev ! total energy = -25.39221029 Ry Harris-Foulkes estimate = -25.39221032 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000758 0.00000000 -0.00017082 atom 2 type 1 force = -0.00000758 0.00000000 0.00017082 Total force = 0.000242 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 540.66 0.00373140 0.00000000 0.00000000 548.91 0.00 0.00 0.00000000 0.00373140 0.00000000 0.00 548.91 0.00 0.00000000 0.00000000 0.00356326 0.00 0.00 524.17 Entering Dynamics; it = 11 time = 0.07260 pico-seconds new lattice vectors (alat unit) : 0.532806421 0.000000000 0.751434432 -0.266403939 0.461424625 0.751434612 -0.266403939 -0.461424625 0.751434612 new unit-cell volume = 190.9412 (a.u.)^3 new positions in cryst coord As 0.250011823 0.250013469 0.250013469 As -0.250011823 -0.250013469 -0.250013469 new positions in cart coord (alat unit) As -0.000001241 0.000000000 0.563605041 As 0.000001241 0.000000000 -0.563605041 Ekin = 0.00029610 Ry T = 1719.5 K Etot = -24.75220792 new unit-cell volume = 190.94117 a.u.^3 ( 28.29456 Ang^3 ) CELL_PARAMETERS (alat) 0.532806421 0.000000000 0.751434432 -0.266403939 0.461424625 0.751434612 -0.266403939 -0.461424625 0.751434612 ATOMIC_POSITIONS (crystal) As 0.250011823 0.250013469 0.250013469 As -0.250011823 -0.250013469 -0.250013469 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1663485), wk = 0.0625000 k( 2) = ( -0.1564043 -0.2709001 0.2772474), wk = 0.1250000 k( 3) = ( 0.3128087 0.5418003 -0.0554493), wk = 0.1250000 k( 4) = ( 0.1564044 0.2709001 0.0554496), wk = 0.1250000 k( 5) = ( -0.3128087 0.0000000 0.3881463), wk = 0.0625000 k( 6) = ( 0.1564044 0.8127004 0.0554496), wk = 0.1250000 k( 7) = ( 0.0000000 0.5418003 0.1663485), wk = 0.1250000 k( 8) = ( 0.6256175 0.0000000 -0.2772471), wk = 0.0625000 k( 9) = ( 0.4692131 -0.2709001 -0.1663482), wk = 0.1250000 k( 10) = ( 0.3128087 0.0000000 -0.0554493), wk = 0.0625000 k( 11) = ( 0.3128088 0.0000000 0.2772477), wk = 0.0625000 k( 12) = ( 0.1564045 -0.2709001 0.3881466), wk = 0.1250000 k( 13) = ( 0.6256175 0.5418003 0.0554499), wk = 0.1250000 k( 14) = ( 0.4692132 0.2709001 0.1663488), wk = 0.1250000 k( 15) = ( 0.0000001 0.0000000 0.4990455), wk = 0.0625000 k( 16) = ( 0.4692132 0.8127004 0.1663488), wk = 0.1250000 k( 17) = ( 0.3128088 0.5418003 0.2772477), wk = 0.1250000 k( 18) = ( 0.9384262 0.0000000 -0.1663479), wk = 0.0625000 k( 19) = ( 0.7820219 -0.2709001 -0.0554490), wk = 0.1250000 k( 20) = ( 0.6256175 0.0000000 0.0554499), wk = 0.0625000 extrapolated charge 10.14313, renormalised to 10.00000 total cpu time spent up to now is 23.63 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.2 total cpu time spent up to now is 24.07 secs total energy = -25.40189086 Ry Harris-Foulkes estimate = -25.51244299 Ry estimated scf accuracy < 0.00001970 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24.43 secs total energy = -25.40193478 Ry Harris-Foulkes estimate = -25.40193826 Ry estimated scf accuracy < 0.00001027 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.67 secs total energy = -25.40193360 Ry Harris-Foulkes estimate = -25.40193497 Ry estimated scf accuracy < 0.00000267 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 24.94 secs End of self-consistent calculation k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev): -4.8537 8.0750 10.8181 10.8181 13.5017 17.1621 17.1621 18.1732 18.8094 k =-0.1564-0.2709 0.2772 ( 522 PWs) bands (ev): -3.3866 3.7851 8.3167 12.4998 12.5154 13.8378 15.6015 19.1188 19.9734 k = 0.3128 0.5418-0.0554 ( 520 PWs) bands (ev): -1.1867 0.2986 9.1616 9.8832 11.3086 14.4795 16.6058 17.2125 22.2133 k = 0.1564 0.2709 0.0554 ( 525 PWs) bands (ev): -4.1255 5.8827 9.4750 10.2154 12.3914 16.2125 17.3862 17.8559 18.7059 k =-0.3128 0.0000 0.3881 ( 519 PWs) bands (ev): -2.6713 4.3742 7.7227 8.1731 8.9335 15.8387 19.0568 19.9527 20.3959 k = 0.1564 0.8127 0.0554 ( 510 PWs) bands (ev): 0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898 22.6866 k = 0.0000 0.5418 0.1663 ( 521 PWs) bands (ev): -1.9338 2.2641 6.9569 8.4423 12.2744 14.6695 18.4510 19.3730 20.3255 k = 0.6256 0.0000-0.2772 ( 510 PWs) bands (ev): -0.7540 3.5902 4.1300 7.4600 8.2274 15.1160 20.3482 21.3771 24.1228 k = 0.4692-0.2709-0.1663 ( 521 PWs) bands (ev): -1.9338 2.2641 6.9570 8.4423 12.2744 14.6695 18.4510 19.3729 20.3255 k = 0.3128 0.0000-0.0554 ( 525 PWs) bands (ev): -4.1255 5.8827 9.4750 10.2154 12.3913 16.2125 17.3862 17.8559 18.7059 k = 0.3128 0.0000 0.2772 ( 522 PWs) bands (ev): -3.3866 3.7851 8.3167 12.4998 12.5154 13.8378 15.6015 19.1188 19.9734 k = 0.1564-0.2709 0.3881 ( 519 PWs) bands (ev): -2.6713 4.3742 7.7227 8.1731 8.9335 15.8386 19.0568 19.9527 20.3959 k = 0.6256 0.5418 0.0554 ( 510 PWs) bands (ev): 0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898 22.6866 k = 0.4692 0.2709 0.1663 ( 521 PWs) bands (ev): -1.9338 2.2641 6.9569 8.4423 12.2744 14.6695 18.4510 19.3729 20.3255 k = 0.0000 0.0000 0.4990 ( 522 PWs) bands (ev): -2.6380 1.8166 11.1592 11.1592 13.1869 13.1869 14.3044 15.6488 23.2212 k = 0.4692 0.8127 0.1663 ( 520 PWs) bands (ev): -0.4456 0.7717 5.5915 9.1652 10.6924 15.7834 18.3955 20.9059 21.9202 k = 0.3128 0.5418 0.2772 ( 510 PWs) bands (ev): -0.7540 3.5902 4.1300 7.4600 8.2274 15.1160 20.3482 21.3771 24.1228 k = 0.9384 0.0000-0.1663 ( 520 PWs) bands (ev): -0.4456 0.7717 5.5915 9.1652 10.6924 15.7834 18.3955 20.9059 21.9202 k = 0.7820-0.2709-0.0554 ( 510 PWs) bands (ev): 0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898 22.6866 k = 0.6256 0.0000 0.0554 ( 520 PWs) bands (ev): -1.1867 0.2986 9.1616 9.8832 11.3086 14.4795 16.6058 17.2125 22.2133 the Fermi energy is 13.2441 ev ! total energy = -25.40193391 Ry Harris-Foulkes estimate = -25.40193394 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000186 0.00000000 -0.00005604 atom 2 type 1 force = -0.00000186 0.00000000 0.00005604 Total force = 0.000079 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 497.04 0.00341374 0.00000000 0.00000001 502.18 0.00 0.00 0.00000000 0.00341374 0.00000000 0.00 502.18 0.00 0.00000001 0.00000000 0.00330890 0.00 0.00 486.76 Entering Dynamics; it = 12 time = 0.07986 pico-seconds new lattice vectors (alat unit) : 0.532952488 0.000000000 0.750185180 -0.266476785 0.461551000 0.750185226 -0.266476785 -0.461551000 0.750185226 new unit-cell volume = 190.7281 (a.u.)^3 new positions in cryst coord As 0.249989194 0.249987493 0.249987493 As -0.249989194 -0.249987493 -0.249987493 new positions in cart coord (alat unit) As 0.000000636 0.000000000 0.562612036 As -0.000000636 0.000000000 -0.562612036 Ekin = 0.00000214 Ry T = 1563.2 K Etot = -24.75293583 new unit-cell volume = 190.72814 a.u.^3 ( 28.26299 Ang^3 ) CELL_PARAMETERS (alat) 0.532952488 0.000000000 0.750185180 -0.266476785 0.461551000 0.750185226 -0.266476785 -0.461551000 0.750185226 ATOMIC_POSITIONS (crystal) As 0.249989194 0.249987493 0.249987493 As -0.249989194 -0.249987493 -0.249987493 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1666255), wk = 0.0625000 k( 2) = ( -0.1563615 -0.2708260 0.2777091), wk = 0.1250000 k( 3) = ( 0.3127231 0.5416520 -0.0555417), wk = 0.1250000 k( 4) = ( 0.1563616 0.2708260 0.0555419), wk = 0.1250000 k( 5) = ( -0.3127231 0.0000000 0.3887927), wk = 0.0625000 k( 6) = ( 0.1563616 0.8124779 0.0555419), wk = 0.1250000 k( 7) = ( 0.0000000 0.5416520 0.1666255), wk = 0.1250000 k( 8) = ( 0.6254462 0.0000000 -0.2777089), wk = 0.0625000 k( 9) = ( 0.4690846 -0.2708260 -0.1666253), wk = 0.1250000 k( 10) = ( 0.3127231 0.0000000 -0.0555417), wk = 0.0625000 k( 11) = ( 0.3127231 0.0000000 0.2777093), wk = 0.0625000 k( 12) = ( 0.1563616 -0.2708260 0.3887930), wk = 0.1250000 k( 13) = ( 0.6254462 0.5416520 0.0555421), wk = 0.1250000 k( 14) = ( 0.4690847 0.2708260 0.1666257), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.4998766), wk = 0.0625000 k( 16) = ( 0.4690847 0.8124779 0.1666257), wk = 0.1250000 k( 17) = ( 0.3127231 0.5416520 0.2777093), wk = 0.1250000 k( 18) = ( 0.9381693 0.0000000 -0.1666251), wk = 0.0625000 k( 19) = ( 0.7818077 -0.2708260 -0.0555415), wk = 0.1250000 k( 20) = ( 0.6254462 0.0000000 0.0555421), wk = 0.0625000 extrapolated charge 9.98883, renormalised to 10.00000 total cpu time spent up to now is 25.22 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 2.2 total cpu time spent up to now is 25.81 secs total energy = -25.40123369 Ry Harris-Foulkes estimate = -25.39262214 Ry estimated scf accuracy < 0.00000028 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.12 secs End of self-consistent calculation k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev): -4.8460 8.1180 10.8222 10.8222 13.5249 17.1825 17.1825 18.1863 18.8460 k =-0.1564-0.2708 0.2777 ( 522 PWs) bands (ev): -3.3777 3.7960 8.3501 12.5137 12.5280 13.8500 15.6248 19.1627 19.9743 k = 0.3127 0.5417-0.0555 ( 520 PWs) bands (ev): -1.1808 0.3092 9.1934 9.8923 11.3226 14.5027 16.6331 17.2669 22.2769 k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev): -4.1190 5.8952 9.4799 10.2456 12.4157 16.2554 17.4253 17.8876 18.7334 k =-0.3127 0.0000 0.3888 ( 519 PWs) bands (ev): -2.6598 4.4048 7.7325 8.1731 8.9482 15.8538 19.0711 19.9637 20.4097 k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev): 0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340 22.7293 k = 0.0000 0.5417 0.1666 ( 521 PWs) bands (ev): -1.9269 2.2734 6.9703 8.4617 12.3110 14.7076 18.4738 19.3897 20.3479 k = 0.6254 0.0000-0.2777 ( 510 PWs) bands (ev): -0.7440 3.6103 4.1435 7.4609 8.2479 15.1399 20.3826 21.4076 24.1682 k = 0.4691-0.2708-0.1666 ( 521 PWs) bands (ev): -1.9269 2.2734 6.9703 8.4616 12.3110 14.7076 18.4738 19.3897 20.3479 k = 0.3127 0.0000-0.0555 ( 525 PWs) bands (ev): -4.1190 5.8952 9.4799 10.2456 12.4157 16.2554 17.4253 17.8876 18.7334 k = 0.3127 0.0000 0.2777 ( 522 PWs) bands (ev): -3.3777 3.7960 8.3501 12.5137 12.5280 13.8500 15.6248 19.1627 19.9743 k = 0.1564-0.2708 0.3888 ( 519 PWs) bands (ev): -2.6598 4.4048 7.7325 8.1731 8.9482 15.8538 19.0711 19.9637 20.4097 k = 0.6254 0.5417 0.0555 ( 510 PWs) bands (ev): 0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340 22.7293 k = 0.4691 0.2708 0.1666 ( 521 PWs) bands (ev): -1.9269 2.2734 6.9703 8.4616 12.3110 14.7076 18.4738 19.3897 20.3479 k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev): -2.6229 1.8459 11.1604 11.1604 13.1928 13.1928 14.3051 15.6506 23.2578 k = 0.4691 0.8125 0.1666 ( 520 PWs) bands (ev): -0.4270 0.7934 5.5959 9.1681 10.6981 15.7937 18.4002 20.9334 21.9470 k = 0.3127 0.5417 0.2777 ( 510 PWs) bands (ev): -0.7440 3.6103 4.1435 7.4609 8.2479 15.1399 20.3826 21.4076 24.1682 k = 0.9382 0.0000-0.1666 ( 520 PWs) bands (ev): -0.4270 0.7934 5.5959 9.1681 10.6981 15.7937 18.4002 20.9334 21.9471 k = 0.7818-0.2708-0.0555 ( 510 PWs) bands (ev): 0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340 22.7293 k = 0.6254 0.0000 0.0555 ( 520 PWs) bands (ev): -1.1808 0.3092 9.1934 9.8923 11.3226 14.5027 16.6331 17.2669 22.2770 the Fermi energy is 13.2501 ev ! total energy = -25.40123399 Ry Harris-Foulkes estimate = -25.40123402 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000193 0.00000000 0.00005197 atom 2 type 1 force = 0.00000193 0.00000000 -0.00005197 Total force = 0.000074 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 500.46 0.00342810 0.00000000 0.00000000 504.29 0.00 0.00 0.00000000 0.00342810 0.00000000 0.00 504.29 0.00 0.00000000 0.00000000 0.00334989 0.00 0.00 492.79 Entering Dynamics; it = 13 time = 0.08712 pico-seconds new lattice vectors (alat unit) : 0.533389821 0.000000000 0.748259507 -0.266695168 0.461929543 0.748259351 -0.266695168 -0.461929543 0.748259351 new unit-cell volume = 190.5507 (a.u.)^3 new positions in cryst coord As 0.249989948 0.249988389 0.249988389 As -0.249989948 -0.249988389 -0.249988389 new positions in cart coord (alat unit) As 0.000000703 0.000000000 0.561169655 As -0.000000703 0.000000000 -0.561169655 Ekin = 0.00002902 Ry T = 1433.0 K Etot = -24.75293308 new unit-cell volume = 190.55072 a.u.^3 ( 28.23670 Ang^3 ) CELL_PARAMETERS (alat) 0.533389821 0.000000000 0.748259507 -0.266695168 0.461929543 0.748259351 -0.266695168 -0.461929543 0.748259351 ATOMIC_POSITIONS (crystal) As 0.249989948 0.249988389 0.249988389 As -0.249989948 -0.249988389 -0.249988389 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1670544), wk = 0.0625000 k( 2) = ( -0.1562335 -0.2706040 0.2784239), wk = 0.1250000 k( 3) = ( 0.3124668 0.5412081 -0.0556847), wk = 0.1250000 k( 4) = ( 0.1562334 0.2706040 0.0556848), wk = 0.1250000 k( 5) = ( -0.3124669 0.0000000 0.3897934), wk = 0.0625000 k( 6) = ( 0.1562334 0.8118121 0.0556848), wk = 0.1250000 k( 7) = ( 0.0000000 0.5412081 0.1670544), wk = 0.1250000 k( 8) = ( 0.6249337 0.0000000 -0.2784238), wk = 0.0625000 k( 9) = ( 0.4687002 -0.2706040 -0.1670543), wk = 0.1250000 k( 10) = ( 0.3124668 0.0000000 -0.0556847), wk = 0.0625000 k( 11) = ( 0.3124668 0.0000000 0.2784240), wk = 0.0625000 k( 12) = ( 0.1562333 -0.2706040 0.3897936), wk = 0.1250000 k( 13) = ( 0.6249336 0.5412081 0.0556849), wk = 0.1250000 k( 14) = ( 0.4687002 0.2706040 0.1670545), wk = 0.1250000 k( 15) = ( -0.0000001 0.0000000 0.5011631), wk = 0.0625000 k( 16) = ( 0.4687002 0.8118121 0.1670545), wk = 0.1250000 k( 17) = ( 0.3124668 0.5412081 0.2784240), wk = 0.1250000 k( 18) = ( 0.9374004 0.0000000 -0.1670542), wk = 0.0625000 k( 19) = ( 0.7811670 -0.2706040 -0.0556846), wk = 0.1250000 k( 20) = ( 0.6249336 0.0000000 0.0556849), wk = 0.0625000 extrapolated charge 9.99069, renormalised to 10.00000 total cpu time spent up to now is 26.40 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.00 secs total energy = -25.40065210 Ry Harris-Foulkes estimate = -25.39346927 Ry estimated scf accuracy < 0.00000030 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 2.3 total cpu time spent up to now is 27.30 secs End of self-consistent calculation k = 0.0000 0.0000 0.1671 ( 531 PWs) bands (ev): -4.8389 8.1743 10.8129 10.8129 13.5380 17.1975 17.1975 18.1858 18.8925 k =-0.1562-0.2706 0.2784 ( 522 PWs) bands (ev): -3.3695 3.8003 8.3952 12.5215 12.5323 13.8521 15.6402 19.2157 19.9564 k = 0.3125 0.5412-0.0557 ( 520 PWs) bands (ev): -1.1799 0.3168 9.2348 9.8937 11.3294 14.5247 16.6578 17.3392 22.3671 k = 0.1562 0.2706 0.0557 ( 525 PWs) bands (ev): -4.1145 5.9000 9.4740 10.2809 12.4414 16.3039 17.4776 17.9219 18.7580 k =-0.3125 0.0000 0.3898 ( 519 PWs) bands (ev): -2.6479 4.4423 7.7363 8.1599 8.9581 15.8661 19.0734 19.9576 20.4044 k = 0.1562 0.8118 0.0557 ( 510 PWs) bands (ev): 0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844 22.7831 k = 0.0000 0.5412 0.1671 ( 521 PWs) bands (ev): -1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955 20.3620 k = 0.6249 0.0000-0.2784 ( 510 PWs) bands (ev): -0.7372 3.6301 4.1580 7.4501 8.2683 15.1683 20.4181 21.4333 24.2159 k = 0.4687-0.2706-0.1671 ( 521 PWs) bands (ev): -1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955 20.3620 k = 0.3125 0.0000-0.0557 ( 525 PWs) bands (ev): -4.1145 5.9000 9.4740 10.2809 12.4414 16.3039 17.4776 17.9219 18.7580 k = 0.3125 0.0000 0.2784 ( 522 PWs) bands (ev): -3.3695 3.8003 8.3952 12.5215 12.5323 13.8521 15.6402 19.2157 19.9564 k = 0.1562-0.2706 0.3898 ( 519 PWs) bands (ev): -2.6479 4.4423 7.7363 8.1599 8.9581 15.8661 19.0734 19.9576 20.4044 k = 0.6249 0.5412 0.0557 ( 510 PWs) bands (ev): 0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844 22.7832 k = 0.4687 0.2706 0.1671 ( 521 PWs) bands (ev): -1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955 20.3619 k = 0.0000 0.0000 0.5012 ( 522 PWs) bands (ev): -2.6047 1.8850 11.1464 11.1464 13.1861 13.1861 14.2835 15.6313 23.2965 k = 0.4687 0.8118 0.1671 ( 520 PWs) bands (ev): -0.4045 0.8194 5.5932 9.1593 10.6908 15.7910 18.3822 20.9587 21.9699 k = 0.3125 0.5412 0.2784 ( 510 PWs) bands (ev): -0.7372 3.6301 4.1580 7.4502 8.2683 15.1683 20.4181 21.4333 24.2159 k = 0.9374 0.0000-0.1671 ( 520 PWs) bands (ev): -0.4045 0.8194 5.5932 9.1593 10.6908 15.7910 18.3822 20.9587 21.9699 k = 0.7812-0.2706-0.0557 ( 510 PWs) bands (ev): 0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844 22.7832 k = 0.6249 0.0000 0.0557 ( 520 PWs) bands (ev): -1.1799 0.3168 9.2348 9.8937 11.3294 14.5247 16.6578 17.3392 22.3671 the Fermi energy is 13.2434 ev ! total energy = -25.40065233 Ry Harris-Foulkes estimate = -25.40065235 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000175 0.00000000 0.00004875 atom 2 type 1 force = 0.00000175 0.00000000 -0.00004875 Total force = 0.000069 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 503.47 0.00343359 0.00000000 0.00000000 505.10 0.00 0.00 0.00000000 0.00343358 0.00000000 0.00 505.10 0.00 0.00000000 0.00000000 0.00340035 0.00 0.00 500.21 Entering Dynamics; it = 14 time = 0.09438 pico-seconds new lattice vectors (alat unit) : 0.534175757 0.000000000 0.748343179 -0.267087891 0.462609943 0.748343094 -0.267087891 -0.462609943 0.748343094 new unit-cell volume = 191.1339 (a.u.)^3 new positions in cryst coord As 0.249991642 0.249990359 0.249990359 As -0.249991642 -0.249990359 -0.249990359 new positions in cart coord (alat unit) As 0.000000679 0.000000000 0.561236657 As -0.000000679 0.000000000 -0.561236657 Ekin = 0.00005094 Ry T = 1322.9 K Etot = -24.75293256 new unit-cell volume = 191.13390 a.u.^3 ( 28.32312 Ang^3 ) CELL_PARAMETERS (alat) 0.534175757 0.000000000 0.748343179 -0.267087891 0.462609943 0.748343094 -0.267087891 -0.462609943 0.748343094 ATOMIC_POSITIONS (crystal) As 0.249991642 0.249990359 0.249990359 As -0.249991642 -0.249990359 -0.249990359 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1670357), wk = 0.0625000 k( 2) = ( -0.1560036 -0.2702060 0.2783928), wk = 0.1250000 k( 3) = ( 0.3120072 0.5404121 -0.0556786), wk = 0.1250000 k( 4) = ( 0.1560036 0.2702060 0.0556786), wk = 0.1250000 k( 5) = ( -0.3120072 0.0000000 0.3897499), wk = 0.0625000 k( 6) = ( 0.1560036 0.8106181 0.0556786), wk = 0.1250000 k( 7) = ( 0.0000000 0.5404121 0.1670357), wk = 0.1250000 k( 8) = ( 0.6240144 0.0000000 -0.2783928), wk = 0.0625000 k( 9) = ( 0.4680108 -0.2702060 -0.1670357), wk = 0.1250000 k( 10) = ( 0.3120072 0.0000000 -0.0556786), wk = 0.0625000 k( 11) = ( 0.3120071 0.0000000 0.2783928), wk = 0.0625000 k( 12) = ( 0.1560035 -0.2702060 0.3897499), wk = 0.1250000 k( 13) = ( 0.6240143 0.5404121 0.0556786), wk = 0.1250000 k( 14) = ( 0.4680107 0.2702060 0.1670357), wk = 0.1250000 k( 15) = ( -0.0000001 0.0000000 0.5011070), wk = 0.0625000 k( 16) = ( 0.4680107 0.8106181 0.1670357), wk = 0.1250000 k( 17) = ( 0.3120071 0.5404121 0.2783928), wk = 0.1250000 k( 18) = ( 0.9360215 0.0000000 -0.1670357), wk = 0.0625000 k( 19) = ( 0.7800179 -0.2702060 -0.0556786), wk = 0.1250000 k( 20) = ( 0.6240143 0.0000000 0.0556786), wk = 0.0625000 extrapolated charge 10.03051, renormalised to 10.00000 total cpu time spent up to now is 27.58 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.9 total cpu time spent up to now is 28.13 secs total energy = -25.40264249 Ry Harris-Foulkes estimate = -25.42615612 Ry estimated scf accuracy < 0.00000089 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.48 secs total energy = -25.40263545 Ry Harris-Foulkes estimate = -25.40263561 Ry estimated scf accuracy < 0.00000048 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 28.72 secs total energy = -25.40263539 Ry Harris-Foulkes estimate = -25.40263545 Ry estimated scf accuracy < 0.00000013 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 28.99 secs End of self-consistent calculation k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev): -4.8575 8.1328 10.7541 10.7541 13.4523 17.1341 17.1341 18.1072 18.8524 k =-0.1560-0.2702 0.2784 ( 522 PWs) bands (ev): -3.3915 3.7530 8.3679 12.4693 12.4742 13.7887 15.5620 19.1568 19.8838 k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev): -1.2111 0.2836 9.2030 9.8455 11.2733 14.4711 16.5903 17.2904 22.3304 k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev): -4.1360 5.8448 9.4227 10.2380 12.3947 16.2372 17.4410 17.8636 18.6880 k =-0.3120 0.0000 0.3897 ( 519 PWs) bands (ev): -2.6709 4.4032 7.6937 8.1106 8.9090 15.8232 18.9980 19.8709 20.3056 k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev): -0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149 22.7332 k = 0.0000 0.5404 0.1670 ( 521 PWs) bands (ev): -1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191 20.2834 k = 0.6240 0.0000-0.2784 ( 510 PWs) bands (ev): -0.7708 3.5861 4.1327 7.4043 8.2251 15.1336 20.3493 21.3517 24.1308 k = 0.4680-0.2702-0.1670 ( 521 PWs) bands (ev): -1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191 20.2834 k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev): -4.1360 5.8448 9.4227 10.2380 12.3947 16.2372 17.4410 17.8636 18.6880 k = 0.3120 0.0000 0.2784 ( 522 PWs) bands (ev): -3.3915 3.7530 8.3679 12.4693 12.4742 13.7887 15.5620 19.1568 19.8838 k = 0.1560-0.2702 0.3897 ( 519 PWs) bands (ev): -2.6709 4.4032 7.6937 8.1106 8.9090 15.8232 18.9980 19.8709 20.3056 k = 0.6240 0.5404 0.0557 ( 510 PWs) bands (ev): -0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149 22.7332 k = 0.4680 0.2702 0.1670 ( 521 PWs) bands (ev): -1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191 20.2834 k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev): -2.6247 1.8597 11.0875 11.0875 13.1259 13.1259 14.1989 15.5485 23.2276 k = 0.4680 0.8106 0.1670 ( 520 PWs) bands (ev): -0.4298 0.7892 5.5566 9.1096 10.6298 15.7215 18.2887 20.8955 21.8954 k = 0.3120 0.5404 0.2784 ( 510 PWs) bands (ev): -0.7708 3.5861 4.1327 7.4043 8.2251 15.1336 20.3493 21.3517 24.1308 k = 0.9360 0.0000-0.1670 ( 520 PWs) bands (ev): -0.4298 0.7892 5.5567 9.1096 10.6297 15.7215 18.2887 20.8955 21.8954 k = 0.7800-0.2702-0.0557 ( 510 PWs) bands (ev): -0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149 22.7332 k = 0.6240 0.0000 0.0557 ( 520 PWs) bands (ev): -1.2111 0.2836 9.2030 9.8455 11.2733 14.4711 16.5903 17.2904 22.3304 the Fermi energy is 13.1832 ev ! total energy = -25.40263541 Ry Harris-Foulkes estimate = -25.40263541 Ry estimated scf accuracy < 2.1E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000142 0.00000000 0.00003969 atom 2 type 1 force = 0.00000142 0.00000000 -0.00003969 Total force = 0.000056 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 494.62 0.00336823 0.00000000 0.00000000 495.48 0.00 0.00 0.00000000 0.00336822 0.00000000 0.00 495.48 0.00 0.00000000 0.00000000 0.00335066 0.00 0.00 492.90 Entering Dynamics; it = 15 time = 0.10164 pico-seconds new lattice vectors (alat unit) : 0.533810167 0.000000000 0.747680731 -0.266905270 0.462293413 0.747680690 -0.266905270 -0.462293413 0.747680690 new unit-cell volume = 190.7035 (a.u.)^3 new positions in cryst coord As 0.249994083 0.249993203 0.249993203 As -0.249994083 -0.249993203 -0.249993203 new positions in cart coord (alat unit) As 0.000000377 0.000000000 0.560745940 As -0.000000377 0.000000000 -0.560745940 Ekin = 0.00002048 Ry T = 1228.5 K Etot = -24.75296390 new unit-cell volume = 190.70348 a.u.^3 ( 28.25934 Ang^3 ) CELL_PARAMETERS (alat) 0.533810167 0.000000000 0.747680731 -0.266905270 0.462293413 0.747680690 -0.266905270 -0.462293413 0.747680690 ATOMIC_POSITIONS (crystal) As 0.249994083 0.249993203 0.249993203 As -0.249994083 -0.249993203 -0.249993203 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1671837), wk = 0.0625000 k( 2) = ( -0.1561104 -0.2703910 0.2786394), wk = 0.1250000 k( 3) = ( 0.3122208 0.5407821 -0.0557278), wk = 0.1250000 k( 4) = ( 0.1561104 0.2703910 0.0557279), wk = 0.1250000 k( 5) = ( -0.3122208 0.0000000 0.3900952), wk = 0.0625000 k( 6) = ( 0.1561104 0.8111731 0.0557279), wk = 0.1250000 k( 7) = ( 0.0000000 0.5407821 0.1671837), wk = 0.1250000 k( 8) = ( 0.6244416 0.0000000 -0.2786393), wk = 0.0625000 k( 9) = ( 0.4683312 -0.2703910 -0.1671836), wk = 0.1250000 k( 10) = ( 0.3122208 0.0000000 -0.0557278), wk = 0.0625000 k( 11) = ( 0.3122208 0.0000000 0.2786395), wk = 0.0625000 k( 12) = ( 0.1561104 -0.2703910 0.3900952), wk = 0.1250000 k( 13) = ( 0.6244416 0.5407821 0.0557280), wk = 0.1250000 k( 14) = ( 0.4683312 0.2703910 0.1671837), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5015510), wk = 0.0625000 k( 16) = ( 0.4683312 0.8111731 0.1671837), wk = 0.1250000 k( 17) = ( 0.3122208 0.5407821 0.2786395), wk = 0.1250000 k( 18) = ( 0.9366624 0.0000000 -0.1671835), wk = 0.0625000 k( 19) = ( 0.7805520 -0.2703910 -0.0557278), wk = 0.1250000 k( 20) = ( 0.6244416 0.0000000 0.0557280), wk = 0.0625000 extrapolated charge 9.97743, renormalised to 10.00000 total cpu time spent up to now is 29.27 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 2.1 total cpu time spent up to now is 29.82 secs total energy = -25.40117762 Ry Harris-Foulkes estimate = -25.38377767 Ry estimated scf accuracy < 0.00000062 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30.16 secs total energy = -25.40118784 Ry Harris-Foulkes estimate = -25.40118793 Ry estimated scf accuracy < 0.00000025 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 30.39 secs End of self-consistent calculation k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev): -4.8431 8.1774 10.7891 10.7891 13.5115 17.1797 17.1797 18.1576 18.8928 k =-0.1561-0.2704 0.2786 ( 522 PWs) bands (ev): -3.3747 3.7848 8.3999 12.5055 12.5129 13.8302 15.6171 19.2115 19.9248 k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev): -1.1906 0.3075 9.2367 9.8770 11.3115 14.5127 16.6416 17.3447 22.3826 k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev): -4.1206 5.8820 9.4539 10.2768 12.4330 16.2953 17.4811 17.9120 18.7408 k =-0.3122 0.0000 0.3901 ( 519 PWs) bands (ev): -2.6522 4.4404 7.7224 8.1382 8.9438 15.8546 19.0472 19.9247 20.3674 k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev): 0.0239 1.4983 4.8594 6.2910 11.6940 16.1242 18.0986 21.7756 22.7824 k = 0.0000 0.5408 0.1672 ( 521 PWs) bands (ev): -1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700 20.3384 k = 0.6244 0.0000-0.2786 ( 510 PWs) bands (ev): -0.7469 3.6208 4.1536 7.4304 8.2594 15.1650 20.4048 21.4123 24.2004 k = 0.4683-0.2704-0.1672 ( 521 PWs) bands (ev): -1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700 20.3384 k = 0.3122 0.0000-0.0557 ( 525 PWs) bands (ev): -4.1206 5.8820 9.4539 10.2768 12.4330 16.2953 17.4811 17.9120 18.7408 k = 0.3122 0.0000 0.2786 ( 522 PWs) bands (ev): -3.3747 3.7848 8.3999 12.5055 12.5129 13.8302 15.6171 19.2115 19.9248 k = 0.1561-0.2704 0.3901 ( 519 PWs) bands (ev): -2.6522 4.4404 7.7224 8.1382 8.9438 15.8546 19.0472 19.9247 20.3674 k = 0.6244 0.5408 0.0557 ( 510 PWs) bands (ev): 0.0239 1.4983 4.8594 6.2910 11.6940 16.1242 18.0986 21.7756 22.7824 k = 0.4683 0.2704 0.1672 ( 521 PWs) bands (ev): -1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700 20.3384 k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev): -2.6059 1.8886 11.1210 11.1210 13.1625 13.1625 14.2464 15.5956 23.2840 k = 0.4683 0.8112 0.1672 ( 520 PWs) bands (ev): -0.4062 0.8170 5.5793 9.1388 10.6667 15.7654 18.3431 20.9437 21.9510 k = 0.3122 0.5408 0.2786 ( 510 PWs) bands (ev): -0.7469 3.6208 4.1536 7.4304 8.2594 15.1650 20.4048 21.4123 24.2004 k = 0.9367 0.0000-0.1672 ( 520 PWs) bands (ev): -0.4062 0.8170 5.5793 9.1388 10.6667 15.7654 18.3431 20.9437 21.9510 k = 0.7806-0.2704-0.0557 ( 510 PWs) bands (ev): 0.0239 1.4983 4.8594 6.2910 11.6939 16.1242 18.0986 21.7756 22.7824 k = 0.6244 0.0000 0.0557 ( 520 PWs) bands (ev): -1.1906 0.3075 9.2367 9.8770 11.3115 14.5127 16.6415 17.3447 22.3826 the Fermi energy is 13.4542 ev ! total energy = -25.40118781 Ry Harris-Foulkes estimate = -25.40118784 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000099 0.00000000 0.00002838 atom 2 type 1 force = 0.00000099 0.00000000 -0.00002838 Total force = 0.000040 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 501.13 0.00341114 0.00000000 0.00000000 501.80 0.00 0.00 0.00000000 0.00341113 0.00000000 0.00 501.80 0.00 0.00000000 0.00000000 0.00339751 0.00 0.00 499.79 Entering Dynamics; it = 16 time = 0.10890 pico-seconds new lattice vectors (alat unit) : 0.533931329 0.000000000 0.746998923 -0.266965856 0.462398304 0.746998928 -0.266965856 -0.462398304 0.746998928 new unit-cell volume = 190.6161 (a.u.)^3 new positions in cryst coord As 0.249997076 0.249996674 0.249996674 As -0.249997076 -0.249996674 -0.249996674 new positions in cart coord (alat unit) As 0.000000119 0.000000000 0.560242042 As -0.000000119 0.000000000 -0.560242042 Ekin = 0.00000567 Ry T = 1146.6 K Etot = -24.75299408 new unit-cell volume = 190.61607 a.u.^3 ( 28.24639 Ang^3 ) CELL_PARAMETERS (alat) 0.533931329 0.000000000 0.746998923 -0.266965856 0.462398304 0.746998928 -0.266965856 -0.462398304 0.746998928 ATOMIC_POSITIONS (crystal) As 0.249997076 0.249996674 0.249996674 As -0.249997076 -0.249996674 -0.249996674 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1673363), wk = 0.0625000 k( 2) = ( -0.1560750 -0.2703297 0.2788937), wk = 0.1250000 k( 3) = ( 0.3121499 0.5406594 -0.0557787), wk = 0.1250000 k( 4) = ( 0.1560750 0.2703297 0.0557788), wk = 0.1250000 k( 5) = ( -0.3121499 0.0000000 0.3904512), wk = 0.0625000 k( 6) = ( 0.1560750 0.8109891 0.0557788), wk = 0.1250000 k( 7) = ( 0.0000000 0.5406594 0.1673363), wk = 0.1250000 k( 8) = ( 0.6242999 0.0000000 -0.2788936), wk = 0.0625000 k( 9) = ( 0.4682249 -0.2703297 -0.1673362), wk = 0.1250000 k( 10) = ( 0.3121499 0.0000000 -0.0557787), wk = 0.0625000 k( 11) = ( 0.3121499 0.0000000 0.2788938), wk = 0.0625000 k( 12) = ( 0.1560750 -0.2703297 0.3904513), wk = 0.1250000 k( 13) = ( 0.6242999 0.5406594 0.0557789), wk = 0.1250000 k( 14) = ( 0.4682249 0.2703297 0.1673363), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5020088), wk = 0.0625000 k( 16) = ( 0.4682249 0.8109891 0.1673363), wk = 0.1250000 k( 17) = ( 0.3121499 0.5406594 0.2788938), wk = 0.1250000 k( 18) = ( 0.9364498 0.0000000 -0.1673361), wk = 0.0625000 k( 19) = ( 0.7803748 -0.2703297 -0.0557786), wk = 0.1250000 k( 20) = ( 0.6242999 0.0000000 0.0557789), wk = 0.0625000 extrapolated charge 9.99541, renormalised to 10.00000 total cpu time spent up to now is 30.67 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 3.5 total cpu time spent up to now is 31.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8393 8.1988 10.7885 10.7885 13.5194 17.1882 17.1882 18.1614 18.9130 k =-0.1561-0.2703 0.2789 ( 522 PWs) bands (ev): -3.3703 3.7885 8.4179 12.5112 12.5170 13.8344 15.6261 19.2332 19.9235 k = 0.3121 0.5407-0.0558 ( 520 PWs) bands (ev): -1.1885 0.3120 9.2535 9.8802 11.3170 14.5231 16.6540 17.3729 22.4177 k = 0.1561 0.2703 0.0558 ( 525 PWs) bands (ev): -4.1176 5.8861 9.4545 10.2912 12.4449 16.3149 17.5034 17.9271 18.7530 k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev): -2.6465 4.4552 7.7265 8.1363 8.9499 15.8633 19.0514 19.9265 20.3692 k = 0.1561 0.8110 0.0558 ( 510 PWs) bands (ev): 0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962 22.8054 k = 0.0000 0.5407 0.1673 ( 521 PWs) bands (ev): -1.9298 2.2651 6.9792 8.4844 12.3724 14.7721 18.4885 19.3761 20.3470 k = 0.6243 0.0000-0.2789 ( 510 PWs) bands (ev): -0.7429 3.6297 4.1610 7.4293 8.2689 15.1791 20.4200 21.4246 24.2196 k = 0.4682-0.2703-0.1673 ( 521 PWs) bands (ev): -1.9298 2.2651 6.9792 8.4844 12.3724 14.7721 18.4885 19.3761 20.3470 k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev): -4.1176 5.8861 9.4545 10.2912 12.4449 16.3149 17.5034 17.9271 18.7530 k = 0.3121 0.0000 0.2789 ( 522 PWs) bands (ev): -3.3703 3.7885 8.4179 12.5112 12.5170 13.8344 15.6261 19.2332 19.9235 k = 0.1561-0.2703 0.3905 ( 519 PWs) bands (ev): -2.6465 4.4552 7.7265 8.1363 8.9499 15.8633 19.0514 19.9265 20.3692 k = 0.6243 0.5407 0.0558 ( 510 PWs) bands (ev): 0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962 22.8054 k = 0.4682 0.2703 0.1673 ( 521 PWs) bands (ev): -1.9298 2.2651 6.9792 8.4844 12.3723 14.7721 18.4885 19.3761 20.3470 k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev): -2.5981 1.9038 11.1191 11.1191 13.1633 13.1633 14.2433 15.5933 23.3017 k = 0.4682 0.8110 0.1673 ( 520 PWs) bands (ev): -0.3968 0.8276 5.5810 9.1386 10.6674 15.7674 18.3410 20.9556 21.9637 k = 0.3121 0.5407 0.2789 ( 510 PWs) bands (ev): -0.7429 3.6297 4.1610 7.4293 8.2689 15.1791 20.4200 21.4246 24.2197 k = 0.9364 0.0000-0.1673 ( 520 PWs) bands (ev): -0.3968 0.8276 5.5810 9.1386 10.6674 15.7674 18.3410 20.9556 21.9637 k = 0.7804-0.2703-0.0558 ( 510 PWs) bands (ev): 0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962 22.8054 k = 0.6243 0.0000 0.0558 ( 520 PWs) bands (ev): -1.1885 0.3120 9.2535 9.8802 11.3170 14.5231 16.6540 17.3729 22.4177 the Fermi energy is 13.4622 ev ! total energy = -25.40089037 Ry Harris-Foulkes estimate = -25.39735345 Ry estimated scf accuracy < 0.00000007 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000045 0.00000000 0.00001406 atom 2 type 1 force = 0.00000045 0.00000000 -0.00001406 Total force = 0.000020 Total SCF correction = 0.000002 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 503.28 0.00342092 0.00000000 0.00000000 503.23 0.00 0.00 0.00000000 0.00342091 0.00000000 0.00 503.23 0.00 0.00000000 0.00000000 0.00342188 0.00 0.00 503.38 Entering Dynamics; it = 17 time = 0.11616 pico-seconds new lattice vectors (alat unit) : 0.534270233 0.000000000 0.747641636 -0.267135288 0.462691732 0.747641602 -0.267135288 -0.462691732 0.747641602 new unit-cell volume = 191.0223 (a.u.)^3 new positions in cryst coord As 0.249997168 0.249996778 0.249996778 As -0.249997168 -0.249996778 -0.249996778 new positions in cart coord (alat unit) As 0.000000122 0.000000000 0.560724276 As -0.000000122 0.000000000 -0.560724276 Ekin = 0.00000476 Ry T = 1074.9 K Etot = -24.75299464 new unit-cell volume = 191.02230 a.u.^3 ( 28.30658 Ang^3 ) CELL_PARAMETERS (alat) 0.534270233 0.000000000 0.747641636 -0.267135288 0.462691732 0.747641602 -0.267135288 -0.462691732 0.747641602 ATOMIC_POSITIONS (crystal) As 0.249997168 0.249996778 0.249996778 As -0.249997168 -0.249996778 -0.249996778 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1671924), wk = 0.0625000 k( 2) = ( -0.1559760 -0.2701583 0.2786540), wk = 0.1250000 k( 3) = ( 0.3119519 0.5403165 -0.0557308), wk = 0.1250000 k( 4) = ( 0.1559760 0.2701583 0.0557308), wk = 0.1250000 k( 5) = ( -0.3119519 0.0000000 0.3901156), wk = 0.0625000 k( 6) = ( 0.1559760 0.8104748 0.0557308), wk = 0.1250000 k( 7) = ( 0.0000000 0.5403165 0.1671924), wk = 0.1250000 k( 8) = ( 0.6239039 0.0000000 -0.2786539), wk = 0.0625000 k( 9) = ( 0.4679279 -0.2701583 -0.1671923), wk = 0.1250000 k( 10) = ( 0.3119519 0.0000000 -0.0557308), wk = 0.0625000 k( 11) = ( 0.3119519 0.0000000 0.2786541), wk = 0.0625000 k( 12) = ( 0.1559759 -0.2701583 0.3901156), wk = 0.1250000 k( 13) = ( 0.6239039 0.5403165 0.0557309), wk = 0.1250000 k( 14) = ( 0.4679279 0.2701583 0.1671925), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5015772), wk = 0.0625000 k( 16) = ( 0.4679279 0.8104748 0.1671925), wk = 0.1250000 k( 17) = ( 0.3119519 0.5403165 0.2786541), wk = 0.1250000 k( 18) = ( 0.9358558 0.0000000 -0.1671923), wk = 0.0625000 k( 19) = ( 0.7798798 -0.2701583 -0.0557307), wk = 0.1250000 k( 20) = ( 0.6239039 0.0000000 0.0557309), wk = 0.0625000 extrapolated charge 10.02127, renormalised to 10.00000 total cpu time spent up to now is 31.56 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 32.10 secs total energy = -25.40226890 Ry Harris-Foulkes estimate = -25.41866017 Ry estimated scf accuracy < 0.00000081 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32.43 secs total energy = -25.40227002 Ry Harris-Foulkes estimate = -25.40227010 Ry estimated scf accuracy < 0.00000020 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 32.66 secs End of self-consistent calculation k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev): -4.8537 8.1558 10.7552 10.7552 13.4634 17.1443 17.1443 18.1131 18.8724 k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev): -3.3871 3.7579 8.3862 12.4762 12.4800 13.7943 15.5734 19.1803 19.8833 k = 0.3120 0.5403-0.0557 ( 520 PWs) bands (ev): -1.2086 0.2887 9.2203 9.8497 11.2800 14.4831 16.6044 17.3201 22.3660 k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev): -4.1330 5.8506 9.4244 10.2537 12.4076 16.2593 17.4629 17.8804 18.7023 k =-0.3120 0.0000 0.3901 ( 519 PWs) bands (ev): -2.6650 4.4194 7.6984 8.1096 8.9163 15.8313 19.0045 19.8753 20.3110 k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev): 0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381 22.7567 k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev): -1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270 20.2945 k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev): -0.7660 3.5963 4.1398 7.4039 8.2356 15.1470 20.3671 21.3669 24.1537 k = 0.4679-0.2702-0.1672 ( 521 PWs) bands (ev): -1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270 20.2945 k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev): -4.1330 5.8506 9.4244 10.2537 12.4076 16.2593 17.4629 17.8804 18.7023 k = 0.3120 0.0000 0.2787 ( 522 PWs) bands (ev): -3.3871 3.7579 8.3862 12.4762 12.4800 13.7943 15.5734 19.1803 19.8833 k = 0.1560-0.2702 0.3901 ( 519 PWs) bands (ev): -2.6650 4.4194 7.6984 8.1096 8.9163 15.8313 19.0045 19.8753 20.3110 k = 0.6239 0.5403 0.0557 ( 510 PWs) bands (ev): 0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381 22.7567 k = 0.4679 0.2702 0.1672 ( 521 PWs) bands (ev): -1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270 20.2945 k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev): -2.6168 1.8755 11.0869 11.0869 13.1281 13.1281 14.1978 15.5480 23.2468 k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev): -0.4199 0.8006 5.5585 9.1102 10.6318 15.7257 18.2894 20.9086 21.9103 k = 0.3120 0.5403 0.2787 ( 510 PWs) bands (ev): -0.7660 3.5963 4.1398 7.4039 8.2356 15.1470 20.3671 21.3669 24.1537 k = 0.9359 0.0000-0.1672 ( 520 PWs) bands (ev): -0.4199 0.8006 5.5585 9.1102 10.6318 15.7257 18.2894 20.9086 21.9103 k = 0.7799-0.2702-0.0557 ( 510 PWs) bands (ev): 0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381 22.7567 k = 0.6239 0.0000 0.0557 ( 520 PWs) bands (ev): -1.2086 0.2887 9.2203 9.8497 11.2800 14.4831 16.6044 17.3201 22.3660 the Fermi energy is 13.4061 ev ! total energy = -25.40227000 Ry Harris-Foulkes estimate = -25.40227003 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000043 0.00000000 0.00001339 atom 2 type 1 force = 0.00000043 0.00000000 -0.00001339 Total force = 0.000019 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 496.59 0.00337679 0.00000000 0.00000000 496.74 0.00 0.00 0.00000000 0.00337679 0.00000000 0.00 496.74 0.00 0.00000000 0.00000000 0.00337375 0.00 0.00 496.30 Entering Dynamics; it = 18 time = 0.12342 pico-seconds new lattice vectors (alat unit) : 0.534100522 0.000000000 0.747294857 -0.267050424 0.462544774 0.747294806 -0.267050424 -0.462544774 0.747294806 new unit-cell volume = 190.8124 (a.u.)^3 new positions in cryst coord As 0.249997293 0.249996922 0.249996922 As -0.249997293 -0.249996922 -0.249996922 new positions in cart coord (alat unit) As 0.000000117 0.000000000 0.560464493 As -0.000000117 0.000000000 -0.560464493 Ekin = 0.00000344 Ry T = 1011.7 K Etot = -24.75299485 new unit-cell volume = 190.81242 a.u.^3 ( 28.27548 Ang^3 ) CELL_PARAMETERS (alat) 0.534100522 0.000000000 0.747294857 -0.267050424 0.462544774 0.747294806 -0.267050424 -0.462544774 0.747294806 ATOMIC_POSITIONS (crystal) As 0.249997293 0.249996922 0.249996922 As -0.249997293 -0.249996922 -0.249996922 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1672700), wk = 0.0625000 k( 2) = ( -0.1560255 -0.2702441 0.2787833), wk = 0.1250000 k( 3) = ( 0.3120511 0.5404882 -0.0557566), wk = 0.1250000 k( 4) = ( 0.1560255 0.2702441 0.0557567), wk = 0.1250000 k( 5) = ( -0.3120511 0.0000000 0.3902966), wk = 0.0625000 k( 6) = ( 0.1560255 0.8107323 0.0557567), wk = 0.1250000 k( 7) = ( 0.0000000 0.5404882 0.1672700), wk = 0.1250000 k( 8) = ( 0.6241021 0.0000000 -0.2787832), wk = 0.0625000 k( 9) = ( 0.4680766 -0.2702441 -0.1672699), wk = 0.1250000 k( 10) = ( 0.3120511 0.0000000 -0.0557566), wk = 0.0625000 k( 11) = ( 0.3120510 0.0000000 0.2787834), wk = 0.0625000 k( 12) = ( 0.1560255 -0.2702441 0.3902967), wk = 0.1250000 k( 13) = ( 0.6241021 0.5404882 0.0557568), wk = 0.1250000 k( 14) = ( 0.4680766 0.2702441 0.1672701), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5018100), wk = 0.0625000 k( 16) = ( 0.4680766 0.8107323 0.1672701), wk = 0.1250000 k( 17) = ( 0.3120510 0.5404882 0.2787834), wk = 0.1250000 k( 18) = ( 0.9361532 0.0000000 -0.1672699), wk = 0.0625000 k( 19) = ( 0.7801276 -0.2702441 -0.0557566), wk = 0.1250000 k( 20) = ( 0.6241021 0.0000000 0.0557568), wk = 0.0625000 extrapolated charge 9.98900, renormalised to 10.00000 total cpu time spent up to now is 32.95 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.53 secs total energy = -25.40155918 Ry Harris-Foulkes estimate = -25.39308044 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.87 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8462 8.1788 10.7725 10.7725 13.4928 17.1670 17.1670 18.1379 18.8925 k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev): -3.3784 3.7739 8.4028 12.4942 12.4993 13.8147 15.6007 19.2080 19.9029 k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev): -1.1981 0.3009 9.2375 9.8653 11.2989 14.5040 16.6299 17.3478 22.3926 k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev): -4.1250 5.8692 9.4399 10.2734 12.4268 16.2886 17.4831 17.9048 18.7286 k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev): -2.6553 4.4385 7.7126 8.1232 8.9337 15.8465 19.0288 19.9017 20.3414 k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev): 0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687 22.7814 k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev): -1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520 20.3218 k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev): -0.7538 3.6140 4.1504 7.4167 8.2529 15.1624 20.3950 21.3972 24.1888 k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev): -1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520 20.3218 k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev): -4.1250 5.8692 9.4399 10.2734 12.4268 16.2886 17.4831 17.9048 18.7286 k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev): -3.3784 3.7739 8.4028 12.4942 12.4993 13.8147 15.6007 19.2080 19.9029 k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev): -2.6553 4.4385 7.7126 8.1232 8.9337 15.8465 19.0288 19.9017 20.3414 k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev): 0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687 22.7814 k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev): -1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520 20.3218 k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev): -2.6070 1.8906 11.1034 11.1034 13.1461 13.1461 14.2207 15.5708 23.2748 k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev): -0.4077 0.8150 5.5697 9.1246 10.6498 15.7474 18.3158 20.9325 21.9379 k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev): -0.7538 3.6140 4.1504 7.4167 8.2529 15.1624 20.3950 21.3972 24.1888 k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev): -0.4077 0.8150 5.5697 9.1246 10.6498 15.7474 18.3158 20.9325 21.9379 k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev): 0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687 22.7814 k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev): -1.1981 0.3009 9.2375 9.8653 11.2989 14.5040 16.6299 17.3478 22.3926 the Fermi energy is 13.4355 ev ! total energy = -25.40155943 Ry Harris-Foulkes estimate = -25.40155946 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000041 0.00000000 0.00001291 atom 2 type 1 force = 0.00000041 0.00000000 -0.00001291 Total force = 0.000018 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 499.51 0.00339575 0.00000000 0.00000000 499.53 0.00 0.00 0.00000000 0.00339575 0.00000000 0.00 499.53 0.00 0.00000000 0.00000000 0.00339521 0.00 0.00 499.45 Entering Dynamics; it = 19 time = 0.13068 pico-seconds new lattice vectors (alat unit) : 0.534069316 0.000000000 0.746896605 -0.267034813 0.462517731 0.746896532 -0.267034813 -0.462517731 0.746896532 new unit-cell volume = 190.6884 (a.u.)^3 new positions in cryst coord As 0.249997415 0.249997062 0.249997062 As -0.249997415 -0.249997062 -0.249997062 new positions in cart coord (alat unit) As 0.000000111 0.000000000 0.560166097 As -0.000000111 0.000000000 -0.560166097 Ekin = 0.00000165 Ry T = 955.5 K Etot = -24.75299943 new unit-cell volume = 190.68843 a.u.^3 ( 28.25711 Ang^3 ) CELL_PARAMETERS (alat) 0.534069316 0.000000000 0.746896605 -0.267034813 0.462517731 0.746896532 -0.267034813 -0.462517731 0.746896532 ATOMIC_POSITIONS (crystal) As 0.249997415 0.249997062 0.249997062 As -0.249997415 -0.249997062 -0.249997062 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1673592), wk = 0.0625000 k( 2) = ( -0.1560347 -0.2702599 0.2789320), wk = 0.1250000 k( 3) = ( 0.3120693 0.5405198 -0.0557864), wk = 0.1250000 k( 4) = ( 0.1560346 0.2702599 0.0557864), wk = 0.1250000 k( 5) = ( -0.3120693 0.0000000 0.3905047), wk = 0.0625000 k( 6) = ( 0.1560346 0.8107797 0.0557864), wk = 0.1250000 k( 7) = ( 0.0000000 0.5405198 0.1673592), wk = 0.1250000 k( 8) = ( 0.6241386 0.0000000 -0.2789319), wk = 0.0625000 k( 9) = ( 0.4681040 -0.2702599 -0.1673591), wk = 0.1250000 k( 10) = ( 0.3120693 0.0000000 -0.0557864), wk = 0.0625000 k( 11) = ( 0.3120693 0.0000000 0.2789320), wk = 0.0625000 k( 12) = ( 0.1560346 -0.2702599 0.3905048), wk = 0.1250000 k( 13) = ( 0.6241386 0.5405198 0.0557865), wk = 0.1250000 k( 14) = ( 0.4681039 0.2702599 0.1673593), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5020776), wk = 0.0625000 k( 16) = ( 0.4681039 0.8107797 0.1673593), wk = 0.1250000 k( 17) = ( 0.3120693 0.5405198 0.2789320), wk = 0.1250000 k( 18) = ( 0.9362079 0.0000000 -0.1673591), wk = 0.0625000 k( 19) = ( 0.7801732 -0.2702599 -0.0557863), wk = 0.1250000 k( 20) = ( 0.6241386 0.0000000 0.0557865), wk = 0.0625000 extrapolated charge 9.99350, renormalised to 10.00000 total cpu time spent up to now is 34.15 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.73 secs End of self-consistent calculation k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev): -4.8410 8.1965 10.7800 10.7800 13.5083 17.1805 17.1805 18.1507 18.9108 k =-0.1560-0.2703 0.2789 ( 522 PWs) bands (ev): -3.3725 3.7823 8.4172 12.5047 12.5094 13.8260 15.6163 19.2284 19.9130 k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev): -1.1924 0.3081 9.2519 9.8739 11.3099 14.5172 16.6464 17.3707 22.4186 k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev): -4.1199 5.8788 9.4473 10.2876 12.4403 16.3085 17.5021 17.9213 18.7450 k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev): -2.6486 4.4522 7.7212 8.1290 8.9440 15.8589 19.0412 19.9142 20.3551 k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev): 0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895 22.8023 k = 0.0000 0.5405 0.1674 ( 521 PWs) bands (ev): -1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660 20.3371 k = 0.6241 0.0000-0.2789 ( 510 PWs) bands (ev): -0.7468 3.6249 4.1588 7.4226 8.2644 15.1768 20.4126 21.4148 24.2104 k = 0.4681-0.2703-0.1674 ( 521 PWs) bands (ev): -1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660 20.3371 k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev): -4.1199 5.8788 9.4473 10.2876 12.4403 16.3085 17.5021 17.9213 18.7450 k = 0.3121 0.0000 0.2789 ( 522 PWs) bands (ev): -3.3725 3.7823 8.4172 12.5047 12.5094 13.8260 15.6163 19.2284 19.9130 k = 0.1560-0.2703 0.3905 ( 519 PWs) bands (ev): -2.6486 4.4522 7.7212 8.1290 8.9440 15.8589 19.0412 19.9142 20.3551 k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev): 0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895 22.8023 k = 0.4681 0.2703 0.1674 ( 521 PWs) bands (ev): -1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660 20.3371 k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev): -2.5994 1.9030 11.1103 11.1103 13.1548 13.1548 14.2306 15.5810 23.2948 k = 0.4681 0.8108 0.1674 ( 520 PWs) bands (ev): -0.3986 0.8253 5.5763 9.1314 10.6588 15.7577 18.3271 20.9484 21.9552 k = 0.3121 0.5405 0.2789 ( 510 PWs) bands (ev): -0.7468 3.6249 4.1588 7.4226 8.2644 15.1768 20.4126 21.4148 24.2104 k = 0.9362 0.0000-0.1674 ( 520 PWs) bands (ev): -0.3986 0.8253 5.5763 9.1314 10.6588 15.7577 18.3271 20.9484 21.9552 k = 0.7802-0.2703-0.0558 ( 510 PWs) bands (ev): 0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895 22.8023 k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev): -1.1924 0.3081 9.2519 9.8739 11.3099 14.5172 16.6463 17.3707 22.4186 the Fermi energy is 13.4510 ev ! total energy = -25.40113718 Ry Harris-Foulkes estimate = -25.39612312 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000039 0.00000000 0.00001237 atom 2 type 1 force = 0.00000039 0.00000000 -0.00001237 Total force = 0.000018 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 502.35 0.00341303 0.00000000 0.00000000 502.07 0.00 0.00 0.00000000 0.00341303 0.00000000 0.00 502.07 0.00 0.00000000 0.00000000 0.00341874 0.00 0.00 502.91 Entering Dynamics; it = 20 time = 0.13794 pico-seconds new lattice vectors (alat unit) : 0.534094812 0.000000000 0.747231808 -0.267047566 0.462539823 0.747231748 -0.267047566 -0.462539823 0.747231748 new unit-cell volume = 190.7922 (a.u.)^3 new positions in cryst coord As 0.249997531 0.249997195 0.249997195 As -0.249997531 -0.249997195 -0.249997195 new positions in cart coord (alat unit) As 0.000000099 0.000000000 0.560417790 As -0.000000099 0.000000000 -0.560417790 Ekin = 0.00000092 Ry T = 905.2 K Etot = -24.75299933 new unit-cell volume = 190.79224 a.u.^3 ( 28.27249 Ang^3 ) CELL_PARAMETERS (alat) 0.534094812 0.000000000 0.747231808 -0.267047566 0.462539823 0.747231748 -0.267047566 -0.462539823 0.747231748 ATOMIC_POSITIONS (crystal) As 0.249997531 0.249997195 0.249997195 As -0.249997531 -0.249997195 -0.249997195 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1672841), wk = 0.0625000 k( 2) = ( -0.1560272 -0.2702470 0.2788068), wk = 0.1250000 k( 3) = ( 0.3120544 0.5404940 -0.0557613), wk = 0.1250000 k( 4) = ( 0.1560272 0.2702470 0.0557614), wk = 0.1250000 k( 5) = ( -0.3120544 0.0000000 0.3903295), wk = 0.0625000 k( 6) = ( 0.1560272 0.8107410 0.0557614), wk = 0.1250000 k( 7) = ( 0.0000000 0.5404940 0.1672841), wk = 0.1250000 k( 8) = ( 0.6241088 0.0000000 -0.2788068), wk = 0.0625000 k( 9) = ( 0.4680816 -0.2702470 -0.1672840), wk = 0.1250000 k( 10) = ( 0.3120544 0.0000000 -0.0557613), wk = 0.0625000 k( 11) = ( 0.3120544 0.0000000 0.2788069), wk = 0.0625000 k( 12) = ( 0.1560272 -0.2702470 0.3903296), wk = 0.1250000 k( 13) = ( 0.6241088 0.5404940 0.0557615), wk = 0.1250000 k( 14) = ( 0.4680816 0.2702470 0.1672842), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5018523), wk = 0.0625000 k( 16) = ( 0.4680816 0.8107410 0.1672842), wk = 0.1250000 k( 17) = ( 0.3120544 0.5404940 0.2788069), wk = 0.1250000 k( 18) = ( 0.9361632 0.0000000 -0.1672840), wk = 0.0625000 k( 19) = ( 0.7801360 -0.2702470 -0.0557613), wk = 0.1250000 k( 20) = ( 0.6241088 0.0000000 0.0557615), wk = 0.0625000 extrapolated charge 10.00544, renormalised to 10.00000 total cpu time spent up to now is 35.01 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35.58 secs total energy = -25.40149075 Ry Harris-Foulkes estimate = -25.40568590 Ry estimated scf accuracy < 0.00000019 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.1 total cpu time spent up to now is 35.88 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8460 8.1810 10.7731 10.7731 13.4946 17.1686 17.1686 18.1394 18.8950 k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev): -3.3780 3.7746 8.4045 12.4953 12.5003 13.8160 15.6026 19.2107 19.9041 k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev): -1.1978 0.3014 9.2393 9.8661 11.3001 14.5055 16.6320 17.3509 22.3962 k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev): -4.1248 5.8701 9.4405 10.2751 12.4284 16.2911 17.4857 17.9068 18.7306 k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev): -2.6549 4.4400 7.7134 8.1236 8.9348 15.8481 19.0302 19.9031 20.3429 k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev): 0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714 22.7842 k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev): -1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537 20.3236 k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev): -0.7533 3.6151 4.1512 7.4171 8.2542 15.1643 20.3972 21.3994 24.1915 k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev): -1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537 20.3236 k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev): -4.1248 5.8701 9.4405 10.2751 12.4284 16.2911 17.4857 17.9068 18.7306 k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev): -3.3780 3.7747 8.4045 12.4953 12.5003 13.8160 15.6026 19.2107 19.9041 k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev): -2.6549 4.4400 7.7134 8.1236 8.9348 15.8481 19.0302 19.9031 20.3429 k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev): 0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714 22.7842 k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev): -1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537 20.3236 k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev): -2.6064 1.8919 11.1039 11.1039 13.1469 13.1469 14.2218 15.5719 23.2774 k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev): -0.4069 0.8160 5.5702 9.1251 10.6507 15.7485 18.3171 20.9345 21.9401 k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev): -0.7533 3.6151 4.1512 7.4171 8.2542 15.1643 20.3972 21.3994 24.1915 k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev): -0.4069 0.8160 5.5702 9.1251 10.6507 15.7485 18.3171 20.9345 21.9401 k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev): 0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714 22.7842 k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev): -1.1978 0.3014 9.2393 9.8661 11.3001 14.5055 16.6319 17.3509 22.3962 the Fermi energy is 13.4373 ev ! total energy = -25.40149085 Ry Harris-Foulkes estimate = -25.40149086 Ry estimated scf accuracy < 7.4E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000038 0.00000000 0.00001174 atom 2 type 1 force = 0.00000038 0.00000000 -0.00001174 Total force = 0.000017 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 500.07 0.00339922 0.00000000 0.00000000 500.04 0.00 0.00 0.00000000 0.00339922 0.00000000 0.00 500.04 0.00 0.00000000 0.00000000 0.00339970 0.00 0.00 500.11 Entering Dynamics; it = 21 time = 0.14520 pico-seconds new lattice vectors (alat unit) : 0.534097695 0.000000000 0.747242425 -0.267049003 0.462542303 0.747242362 -0.267049003 -0.462542303 0.747242362 new unit-cell volume = 190.7970 (a.u.)^3 new positions in cryst coord As 0.249997641 0.249997322 0.249997322 As -0.249997641 -0.249997322 -0.249997322 new positions in cart coord (alat unit) As 0.000000093 0.000000000 0.560426022 As -0.000000093 0.000000000 -0.560426022 Ekin = 0.00000000 Ry T = 860.0 K Etot = -24.75300110 new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 ) CELL_PARAMETERS (alat) 0.534097695 0.000000000 0.747242425 -0.267049003 0.462542303 0.747242362 -0.267049003 -0.462542303 0.747242362 ATOMIC_POSITIONS (crystal) As 0.249997641 0.249997322 0.249997322 As -0.249997641 -0.249997322 -0.249997322 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.1672817), wk = 0.0625000 k( 2) = ( -0.1560264 -0.2702456 0.2788029), wk = 0.1250000 k( 3) = ( 0.3120527 0.5404911 -0.0557605), wk = 0.1250000 k( 4) = ( 0.1560264 0.2702456 0.0557606), wk = 0.1250000 k( 5) = ( -0.3120527 0.0000000 0.3903240), wk = 0.0625000 k( 6) = ( 0.1560264 0.8107367 0.0557606), wk = 0.1250000 k( 7) = ( 0.0000000 0.5404911 0.1672817), wk = 0.1250000 k( 8) = ( 0.6241054 0.0000000 -0.2788028), wk = 0.0625000 k( 9) = ( 0.4680791 -0.2702456 -0.1672817), wk = 0.1250000 k( 10) = ( 0.3120527 0.0000000 -0.0557605), wk = 0.0625000 k( 11) = ( 0.3120527 0.0000000 0.2788029), wk = 0.0625000 k( 12) = ( 0.1560263 -0.2702456 0.3903241), wk = 0.1250000 k( 13) = ( 0.6241054 0.5404911 0.0557607), wk = 0.1250000 k( 14) = ( 0.4680791 0.2702456 0.1672818), wk = 0.1250000 k( 15) = ( 0.0000000 0.0000000 0.5018452), wk = 0.0625000 k( 16) = ( 0.4680791 0.8107367 0.1672818), wk = 0.1250000 k( 17) = ( 0.3120527 0.5404911 0.2788029), wk = 0.1250000 k( 18) = ( 0.9361582 0.0000000 -0.1672816), wk = 0.0625000 k( 19) = ( 0.7801318 -0.2702456 -0.0557605), wk = 0.1250000 k( 20) = ( 0.6241054 0.0000000 0.0557607), wk = 0.0625000 extrapolated charge 10.00025, renormalised to 10.00000 total cpu time spent up to now is 36.16 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.13E-12, avg # of iterations = 3.0 total cpu time spent up to now is 36.72 secs End of self-consistent calculation k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev): -4.8461 8.1806 10.7729 10.7729 13.4942 17.1682 17.1682 18.1390 18.8944 k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev): -3.3781 3.7745 8.4042 12.4950 12.5001 13.8156 15.6021 19.2101 19.9036 k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev): -1.1979 0.3013 9.2389 9.8659 11.2998 14.5051 16.6314 17.3503 22.3955 k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev): -4.1249 5.8699 9.4403 10.2748 12.4280 16.2906 17.4851 17.9064 18.7301 k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev): -2.6550 4.4398 7.7132 8.1234 8.9345 15.8476 19.0298 19.9027 20.3425 k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev): 0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708 22.7836 k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev): -1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4683 19.3532 20.3232 k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev): -0.7535 3.6149 4.1510 7.4169 8.2539 15.1637 20.3967 21.3989 24.1910 k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev): -1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4682 19.3532 20.3232 k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev): -4.1249 5.8699 9.4403 10.2748 12.4280 16.2906 17.4851 17.9064 18.7301 k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev): -3.3781 3.7745 8.4042 12.4950 12.5001 13.8156 15.6021 19.2101 19.9036 k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev): -2.6550 4.4398 7.7132 8.1234 8.9345 15.8476 19.0298 19.9027 20.3425 k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev): 0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708 22.7836 k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev): -1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4682 19.3532 20.3231 k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev): -2.6065 1.8917 11.1037 11.1037 13.1467 13.1467 14.2214 15.5715 23.2768 k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev): -0.4071 0.8158 5.5700 9.1249 10.6504 15.7482 18.3167 20.9340 21.9395 k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev): -0.7535 3.6149 4.1510 7.4169 8.2539 15.1637 20.3967 21.3989 24.1910 k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev): -0.4071 0.8158 5.5700 9.1249 10.6504 15.7482 18.3167 20.9340 21.9395 k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev): 0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708 22.7836 k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev): -1.1979 0.3013 9.2389 9.8659 11.2998 14.5051 16.6314 17.3503 22.3955 the Fermi energy is 13.4369 ev ! total energy = -25.40150704 Ry Harris-Foulkes estimate = -25.40169946 Ry estimated scf accuracy < 7.5E-10 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000036 0.00000000 0.00001115 atom 2 type 1 force = 0.00000036 0.00000000 -0.00001115 Total force = 0.000016 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 499.89 0.00339810 0.00000000 0.00000000 499.88 0.00 0.00 0.00000000 0.00339810 0.00000000 0.00 499.88 0.00 0.00000000 0.00000000 0.00339844 0.00 0.00 499.93 Wentzcovitch Damped Dynamics: convergence achieved, Efinal= -25.40150704 ------------------------------------------------------------------------ Final estimate of lattice vectors (input alat units) 0.534097695 0.000000000 0.747242425 -0.267049003 0.462542303 0.747242362 -0.267049003 -0.462542303 0.747242362 final unit-cell volume = 190.7970 (a.u.)^3 input alat = 7.0103 (a.u.) new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 ) CELL_PARAMETERS (alat) 0.534097695 0.000000000 0.747242425 -0.267049003 0.462542303 0.747242362 -0.267049003 -0.462542303 0.747242362 ATOMIC_POSITIONS (crystal) As 0.249997641 0.249997322 0.249997322 As -0.249997641 -0.249997322 -0.249997322 Writing output data file pwscf.save PWSCF : 36.91s CPU time, 37.36s wall time init_run : 0.19s CPU electrons : 30.60s CPU ( 22 calls, 1.391 s avg) update_pot : 1.75s CPU ( 21 calls, 0.083 s avg) forces : 0.82s CPU ( 22 calls, 0.037 s avg) stress : 2.19s CPU ( 22 calls, 0.100 s avg) Called by init_run: wfcinit : 0.09s CPU potinit : 0.03s CPU Called by electrons: c_bands : 25.90s CPU ( 96 calls, 0.270 s avg) sum_band : 4.34s CPU ( 96 calls, 0.045 s avg) v_of_rho : 0.21s CPU ( 107 calls, 0.002 s avg) mix_rho : 0.06s CPU ( 96 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.63s CPU ( 4740 calls, 0.000 s avg) cegterg : 25.45s CPU ( 1920 calls, 0.013 s avg) Called by *egterg: h_psi : 20.97s CPU ( 6566 calls, 0.003 s avg) g_psi : 0.61s CPU ( 4626 calls, 0.000 s avg) cdiaghg : 1.37s CPU ( 5906 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.26s CPU ( 6566 calls, 0.000 s avg) General routines calbec : 0.41s CPU ( 7446 calls, 0.000 s avg) cft3 : 0.16s CPU ( 463 calls, 0.000 s avg) cft3s : 21.62s CPU ( 112054 calls, 0.000 s avg) davcio : 0.01s CPU ( 6660 calls, 0.000 s avg)