Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 174 60 2079 2079 416 Max 175 175 61 2080 2080 417 Sum 349 349 121 4159 4159 833 bravais-lattice index = 0 lattice parameter (alat) = 7.0103 a.u. unit-cell volume = 245.3705 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) nstep = 55 celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.580130 0.000000 0.814524 ) a(2) = ( -0.290065 0.502407 0.814524 ) a(3) = ( -0.290065 -0.502407 0.814524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.149169 0.000000 0.409237 ) b(2) = ( -0.574584 0.995209 0.409237 ) b(3) = ( -0.574584 -0.995209 0.409237 ) PseudoPot. # 1 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential As 5.00 74.90000 As( 1.00) cell mass = 0.00700 AMU/(a.u.)^2 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 ) 2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000 k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000 k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000 k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000 k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000 k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000 k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000 k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000 k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000 k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000 Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.91Mb Estimated total allocated dynamical RAM > 3.83Mb Initial potential from superposition of free atoms starting charge 9.99960, renormalised to 10.00000 Starting wfc are 8 randomized atomic wfcs + 1 random wfc total cpu time spent up to now is 0.2 secs per-process dynamical memory: 5.0 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.3 secs k = 0.0000 0.0000 0.1535 band energies (ev): -7.1053 4.3672 5.8103 5.8103 8.3763 10.9345 11.7163 11.7165 16.4802 k =-0.1436-0.2488 0.2558 band energies (ev): -6.0372 0.2617 5.2399 5.5079 9.2633 10.3987 11.6105 13.5102 15.6325 k = 0.2873 0.4976-0.0512 band energies (ev): -4.4678 -2.5869 4.6602 6.0474 7.8159 10.7318 12.4772 13.7299 17.6612 k = 0.1436 0.2488 0.0512 band energies (ev): -6.4802 1.1693 4.8513 7.0575 8.4284 10.7693 12.3697 13.8791 15.2959 k =-0.2873 0.0000 0.3581 band energies (ev): -5.6571 0.9853 3.4682 4.1709 7.4349 10.3774 13.6201 13.6879 16.8165 k = 0.1436 0.7464 0.0512 band energies (ev): -3.9622 -1.9357 2.2453 4.1429 7.9252 11.5628 13.2833 15.6250 17.2403 k = 0.0000 0.4976 0.1535 band energies (ev): -4.8284 -1.6008 2.9139 6.5815 7.6487 12.2409 12.9988 13.3681 15.9867 k = 0.5746 0.0000-0.2558 band energies (ev): -4.1784 -1.6215 3.5882 3.6242 5.9359 10.0385 15.7915 17.6326 18.3762 k = 0.0000 0.0000 0.4604 band energies (ev): -5.9719 0.7085 5.7288 5.7288 7.3743 10.0049 10.0050 11.9991 17.4354 k = 0.4309 0.7464 0.1535 band energies (ev): -4.9671 -0.1863 2.3479 4.6529 7.4527 11.5755 11.9685 14.4004 17.7483 the Fermi energy is 9.6594 ev total energy = -25.43995582 Ry Harris-Foulkes estimate = -25.44371120 Ry estimated scf accuracy < 0.01555792 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs k = 0.0000 0.0000 0.1535 band energies (ev): -7.0137 4.5096 5.9379 5.9380 8.4239 11.0299 11.7525 11.7528 16.5514 k =-0.1436-0.2488 0.2558 band energies (ev): -5.9433 0.3741 5.3357 5.6223 9.2927 10.5195 11.6920 13.5516 15.7034 k = 0.2873 0.4976-0.0512 band energies (ev): -4.3683 -2.4878 4.7630 6.1415 7.8721 10.8058 12.5735 13.8145 17.7127 k = 0.1436 0.2488 0.0512 band energies (ev): -6.3873 1.2850 4.9604 7.1599 8.5304 10.7970 12.4586 13.9539 15.3364 k =-0.2873 0.0000 0.3581 band energies (ev): -5.5615 1.1092 3.5497 4.2736 7.5078 10.4113 13.6941 13.7628 16.8964 k = 0.1436 0.7464 0.0512 band energies (ev): -3.8591 -1.8288 2.3104 4.2331 8.0395 11.6118 13.3112 15.7095 17.3372 k = 0.0000 0.4976 0.1535 band energies (ev): -4.7309 -1.4914 2.9825 6.6809 7.7626 12.2948 13.0567 13.4188 16.0825 k = 0.5746 0.0000-0.2558 band energies (ev): -4.0733 -1.5260 3.6852 3.7196 6.0134 10.0510 15.9000 17.7084 18.4678 k = 0.0000 0.0000 0.4604 band energies (ev): -5.8779 0.8254 5.8542 5.8542 7.4015 10.0553 10.0553 12.1125 17.3958 k = 0.4309 0.7464 0.1535 band energies (ev): -4.8694 -0.0638 2.4168 4.7578 7.5018 11.6691 12.0525 14.4660 17.7736 the Fermi energy is 9.7511 ev total energy = -25.44012469 Ry Harris-Foulkes estimate = -25.44030751 Ry estimated scf accuracy < 0.00088879 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-06, avg # of iterations = 1.6 total cpu time spent up to now is 0.4 secs k = 0.0000 0.0000 0.1535 band energies (ev): -6.9926 4.5239 5.9707 5.9707 8.4385 11.0430 11.7625 11.7627 16.5646 k =-0.1436-0.2488 0.2558 band energies (ev): -5.9213 0.3955 5.3531 5.6541 9.3020 10.5329 11.7028 13.5658 15.7173 k = 0.2873 0.4976-0.0512 band energies (ev): -4.3451 -2.4670 4.7919 6.1570 7.8813 10.8175 12.5865 13.8275 17.7277 k = 0.1436 0.2488 0.0512 band energies (ev): -6.3660 1.3087 4.9895 7.1746 8.5453 10.8072 12.4732 13.9650 15.3519 k =-0.2873 0.0000 0.3581 band energies (ev): -5.5389 1.1309 3.5673 4.3008 7.5169 10.4233 13.7111 13.7780 16.9055 k = 0.1436 0.7464 0.0512 band energies (ev): -3.8350 -1.8059 2.3287 4.2478 8.0561 11.6231 13.3242 15.7234 17.3518 k = 0.0000 0.4976 0.1535 band energies (ev): -4.7087 -1.4680 3.0039 6.6939 7.7803 12.3055 13.0709 13.4313 16.0978 k = 0.5746 0.0000-0.2558 band energies (ev): -4.0500 -1.5020 3.7113 3.7307 6.0253 10.0602 15.9151 17.7184 18.4808 k = 0.0000 0.0000 0.4604 band energies (ev): -5.8545 0.8380 5.8879 5.8879 7.4146 10.0646 10.0647 12.1206 17.3945 k = 0.4309 0.7464 0.1535 band energies (ev): -4.8449 -0.0465 2.4349 4.7864 7.5101 11.6863 12.0669 14.4792 17.7698 the Fermi energy is 9.7669 ev total energy = -25.44015903 Ry Harris-Foulkes estimate = -25.44016035 Ry estimated scf accuracy < 0.00000501 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.5 secs k = 0.0000 0.0000 0.1535 band energies (ev): -6.9950 4.5221 5.9680 5.9680 8.4361 11.0417 11.7606 11.7606 16.5653 k =-0.1436-0.2488 0.2558 band energies (ev): -5.9239 0.3932 5.3523 5.6512 9.2998 10.5322 11.7019 13.5635 15.7175 k = 0.2873 0.4976-0.0512 band energies (ev): -4.3479 -2.4692 4.7892 6.1566 7.8804 10.8159 12.5863 13.8273 17.7266 k = 0.1436 0.2488 0.0512 band energies (ev): -6.3684 1.3057 4.9870 7.1736 8.5449 10.8050 12.4715 13.9624 15.3511 k =-0.2873 0.0000 0.3581 band energies (ev): -5.5417 1.1282 3.5666 4.2987 7.5170 10.4218 13.7084 13.7757 16.9058 k = 0.1436 0.7464 0.0512 band energies (ev): -3.8382 -1.8087 2.3276 4.2478 8.0555 11.6209 13.3233 15.7214 17.3504 k = 0.0000 0.4976 0.1535 band energies (ev): -4.7113 -1.4709 3.0021 6.6940 7.7793 12.3040 13.0682 13.4309 16.0975 k = 0.5746 0.0000-0.2558 band energies (ev): -4.0530 -1.5051 3.7093 3.7311 6.0253 10.0591 15.9130 17.7163 18.4790 k = 0.0000 0.0000 0.4604 band energies (ev): -5.8576 0.8380 5.8851 5.8851 7.4112 10.0635 10.0635 12.1212 17.3937 k = 0.4309 0.7464 0.1535 band energies (ev): -4.8482 -0.0480 2.4343 4.7840 7.5095 11.6840 12.0654 14.4768 17.7704 the Fermi energy is 9.7648 ev total energy = -25.44016731 Ry Harris-Foulkes estimate = -25.44016767 Ry estimated scf accuracy < 0.00000077 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 1.4 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev): -6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603 16.5646 k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev): -5.9250 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632 15.7167 k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev): -4.3490 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5850 13.8262 17.7262 k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev): -6.3695 1.3043 4.9860 7.1721 8.5435 10.8048 12.4703 13.9613 15.3510 k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev): -5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747 16.9047 k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev): -3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203 17.3490 k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev): -4.7124 -1.4722 3.0016 6.6926 7.7778 12.3034 13.0675 13.4305 16.0962 k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev): -4.0542 -1.5061 3.7085 3.7297 6.0243 10.0592 15.9113 17.7151 18.4776 k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev): -5.8586 0.8362 5.8840 5.8840 7.4111 10.0628 10.0628 12.1193 17.3945 k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev): -4.8493 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760 17.7702 the Fermi energy is 9.7636 ev ! total energy = -25.44016740 Ry Harris-Foulkes estimate = -25.44016741 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.12672086 atom 2 type 1 force = -0.00000000 0.00000000 0.12672086 Total force = 0.179210 Total SCF correction = 0.000017 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 217.55 0.00172500 -0.00000000 -0.00000000 253.76 -0.00 -0.00 -0.00000000 0.00172500 -0.00000000 -0.00 253.76 -0.00 -0.00000000 0.00000000 0.00098671 -0.00 0.00 145.15 Wentzcovitch Damped Cell Dynamics Minimization: convergence thresholds EPSE = 1.00E-05 EPSF = 1.00E-04 Entering Dynamics; it = 1 time = 0.00000 pico-seconds new lattice vectors (alat unit) : 0.589718136 -0.000000000 0.822224975 -0.294858878 0.510710840 0.822224977 -0.294858878 -0.510710840 0.822224977 new unit-cell volume = 255.9458 (a.u.)^3 new positions in cryst coord As 0.288384589 0.288384588 0.288384588 As -0.288384589 -0.288384588 -0.288384588 new positions in cart coord (alat unit) As 0.000000110 0.000000000 0.711351034 As -0.000000110 0.000000000 -0.711351034 Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44016740 new unit-cell volume = 255.94576 a.u.^3 ( 37.92725 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.589718136 -0.000000000 0.822224975 -0.294858878 0.510710840 0.822224977 -0.294858878 -0.510710840 0.822224977 ATOMIC_POSITIONS (crystal) As 0.288384589 0.288384588 0.288384588 As -0.288384589 -0.288384588 -0.288384588 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.41317, renormalised to 10.00000 total cpu time spent up to now is 0.7 secs per-process dynamical memory: 6.0 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 0.8 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1073 3.7290 5.6123 5.6123 7.8022 10.3847 11.1710 11.1710 15.7007 k =-0.1413-0.2448 0.2534 band energies (ev): -6.0614 -0.0513 4.9042 5.3705 8.6076 9.7381 10.8930 12.8691 14.9058 k = 0.2826 0.4895-0.0507 band energies (ev): -4.5428 -2.7624 4.5171 5.6486 7.2004 10.1476 11.7430 12.9852 16.9589 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5078 0.8623 4.6665 6.5581 7.9221 10.2873 11.5762 13.1929 14.6511 k =-0.2826 0.0000 0.3547 band energies (ev): -5.6782 0.6200 3.1808 3.9659 6.8313 9.8694 12.8903 13.0615 15.8794 k = 0.1413 0.7343 0.0507 band energies (ev): -4.0321 -2.1312 2.0216 3.7618 7.4206 10.8685 12.6734 14.9544 16.3809 k = 0.0000 0.4895 0.1520 band energies (ev): -4.9042 -1.7968 2.7385 6.0653 7.2305 11.4929 12.3019 12.7664 15.2354 k = 0.5652 0.0000-0.2534 band energies (ev): -4.2695 -1.7522 3.1341 3.4018 5.4251 9.5832 15.0253 16.7248 17.3691 k = 0.0000 0.0000 0.4561 band energies (ev): -5.9541 0.2669 5.5496 5.5496 6.7370 9.4074 9.4074 11.1723 16.5448 k = 0.4239 0.7343 0.1520 band energies (ev): -4.9660 -0.5763 2.1104 4.4677 6.8255 10.9277 11.3175 13.7714 16.8230 the Fermi energy is 8.9979 ev total energy = -25.45861709 Ry Harris-Foulkes estimate = -25.70454741 Ry estimated scf accuracy < 0.00082435 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 3.1 total cpu time spent up to now is 0.9 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1968 3.6545 5.4706 5.4706 7.7505 10.3660 11.1431 11.1431 15.8492 k =-0.1413-0.2448 0.2534 band energies (ev): -6.1652 -0.1479 4.9212 5.2191 8.5706 9.7591 10.9339 12.8211 15.0177 k = 0.2826 0.4895-0.0507 band energies (ev): -4.6640 -2.8501 4.3956 5.6892 7.2324 10.1290 11.8098 13.0441 17.0034 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5970 0.7190 4.5542 6.5513 7.9546 10.2457 11.5505 13.1532 14.7499 k =-0.2826 0.0000 0.3547 band energies (ev): -5.7976 0.5020 3.2062 3.8837 6.9183 9.8720 12.8004 12.9977 15.9976 k = 0.1413 0.7343 0.0507 band energies (ev): -4.1795 -2.2485 2.0299 3.8296 7.4379 10.8234 12.7230 14.9100 16.3758 k = 0.0000 0.4895 0.1520 band energies (ev): -5.0096 -1.9285 2.6932 6.1473 7.2165 11.4981 12.2211 12.8395 15.2996 k = 0.5652 0.0000-0.2534 band energies (ev): -4.4012 -1.8966 3.2384 3.3270 5.4981 9.6259 14.9634 16.6939 17.3369 k = 0.0000 0.0000 0.4561 band energies (ev): -6.0912 0.3255 5.4103 5.4103 6.6352 9.4297 9.4297 11.2672 16.6906 k = 0.4239 0.7343 0.1520 band energies (ev): -5.1267 -0.6094 2.1473 4.3679 6.8791 10.8488 11.3011 13.7065 16.9808 the Fermi energy is 8.9460 ev total energy = -25.46013239 Ry Harris-Foulkes estimate = -25.46040686 Ry estimated scf accuracy < 0.00067849 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.9 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1658 3.6730 5.5080 5.5080 7.7795 10.3825 11.1672 11.1672 15.8485 k =-0.1413-0.2448 0.2534 band energies (ev): -6.1322 -0.1194 4.9347 5.2591 8.5987 9.7660 10.9429 12.8508 15.0215 k = 0.2826 0.4895-0.0507 band energies (ev): -4.6289 -2.8210 4.4319 5.6988 7.2462 10.1481 11.8146 13.0518 17.0218 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5662 0.7544 4.5885 6.5662 7.9634 10.2746 11.5704 13.1748 14.7610 k =-0.2826 0.0000 0.3547 band energies (ev): -5.7625 0.5319 3.2209 3.9141 6.9213 9.8957 12.8320 13.0239 15.9965 k = 0.1413 0.7343 0.0507 band energies (ev): -4.1411 -2.2155 2.0496 3.8359 7.4478 10.8500 12.7412 14.9325 16.3915 k = 0.0000 0.4895 0.1520 band energies (ev): -4.9768 -1.8936 2.7209 6.1497 7.2310 11.5172 12.2521 12.8505 15.3064 k = 0.5652 0.0000-0.2534 band energies (ev): -4.3655 -1.8579 3.2375 3.3567 5.5039 9.6454 14.9852 16.7167 17.3552 k = 0.0000 0.0000 0.4561 band energies (ev): -6.0531 0.3276 5.4482 5.4482 6.6759 9.4448 9.4448 11.2629 16.6990 k = 0.4239 0.7343 0.1520 band energies (ev): -5.0855 -0.5925 2.1625 4.4010 6.8905 10.8763 11.3191 13.7336 16.9807 the Fermi energy is 8.9686 ev total energy = -25.46011089 Ry Harris-Foulkes estimate = -25.46016215 Ry estimated scf accuracy < 0.00014927 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1533 3.6833 5.5229 5.5229 7.7903 10.3905 11.1767 11.1767 15.8493 k =-0.1413-0.2448 0.2534 band energies (ev): -6.1190 -0.1070 4.9413 5.2747 8.6091 9.7716 10.9483 12.8619 15.0242 k = 0.2826 0.4895-0.0507 band energies (ev): -4.6149 -2.8088 4.4461 5.7041 7.2526 10.1566 11.8186 13.0565 17.0288 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5537 0.7691 4.6020 6.5739 7.9687 10.2851 11.5794 13.1844 14.7650 k =-0.2826 0.0000 0.3547 band energies (ev): -5.7485 0.5452 3.2274 3.9263 6.9244 9.9043 12.8445 13.0349 15.9982 k = 0.1413 0.7343 0.0507 band energies (ev): -4.1259 -2.2019 2.0575 3.8400 7.4539 10.8604 12.7478 14.9424 16.3993 k = 0.0000 0.4895 0.1520 band energies (ev): -4.9636 -1.8794 2.7315 6.1528 7.2386 11.5251 12.2643 12.8553 15.3108 k = 0.5652 0.0000-0.2534 band energies (ev): -4.3511 -1.8427 3.2395 3.3685 5.5077 9.6522 14.9956 16.7266 17.3639 k = 0.0000 0.0000 0.4561 band energies (ev): -6.0382 0.3315 5.4632 5.4632 6.6899 9.4514 9.4515 11.2648 16.7016 k = 0.4239 0.7343 0.1520 band energies (ev): -5.0694 -0.5836 2.1688 4.4141 6.8959 10.8878 11.3274 13.7446 16.9816 the Fermi energy is 8.9786 ev total energy = -25.46009315 Ry Harris-Foulkes estimate = -25.46011707 Ry estimated scf accuracy < 0.00004631 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 2.6 total cpu time spent up to now is 1.0 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1411 3.6936 5.5374 5.5374 7.8005 10.3982 11.1861 11.1861 15.8500 k =-0.1413-0.2448 0.2534 band energies (ev): -6.1062 -0.0949 4.9477 5.2898 8.6192 9.7771 10.9536 12.8726 15.0268 k = 0.2826 0.4895-0.0507 band energies (ev): -4.6013 -2.7970 4.4598 5.7094 7.2588 10.1649 11.8226 13.0612 17.0355 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5416 0.7835 4.6152 6.5814 7.9741 10.2953 11.5883 13.1939 14.7689 k =-0.2826 0.0000 0.3547 band energies (ev): -5.7349 0.5581 3.2338 3.9380 6.9276 9.9126 12.8567 13.0457 16.0001 k = 0.1413 0.7343 0.0507 band energies (ev): -4.1110 -2.1886 2.0652 3.8441 7.4600 10.8704 12.7543 14.9521 16.4071 k = 0.0000 0.4895 0.1520 band energies (ev): -4.9508 -1.8654 2.7418 6.1560 7.2461 11.5328 12.2762 12.8600 15.3153 k = 0.5652 0.0000-0.2534 band energies (ev): -4.3370 -1.8279 3.2417 3.3799 5.5115 9.6588 15.0059 16.7363 17.3726 k = 0.0000 0.0000 0.4561 band energies (ev): -6.0237 0.3355 5.4777 5.4777 6.7033 9.4580 9.4580 11.2670 16.7041 k = 0.4239 0.7343 0.1520 band energies (ev): -5.0538 -0.5749 2.1748 4.4268 6.9011 10.8991 11.3356 13.7554 16.9826 the Fermi energy is 8.9885 ev total energy = -25.46010105 Ry Harris-Foulkes estimate = -25.46010159 Ry estimated scf accuracy < 0.00000104 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1.1 secs k = 0.0000 0.0000 0.1520 band energies (ev): -7.1383 3.6960 5.5407 5.5407 7.8030 10.4001 11.1881 11.1881 15.8503 k =-0.1413-0.2448 0.2534 band energies (ev): -6.1032 -0.0921 4.9493 5.2933 8.6216 9.7785 10.9548 12.8751 15.0275 k = 0.2826 0.4895-0.0507 band energies (ev): -4.5981 -2.7942 4.4629 5.7107 7.2603 10.1669 11.8236 13.0624 17.0370 k = 0.1413 0.2448 0.0507 band energies (ev): -6.5388 0.7868 4.6183 6.5832 7.9754 10.2976 11.5903 13.1960 14.7699 k =-0.2826 0.0000 0.3547 band energies (ev): -5.7318 0.5611 3.2353 3.9407 6.9283 9.9146 12.8595 13.0481 16.0006 k = 0.1413 0.7343 0.0507 band energies (ev): -4.1076 -2.1855 2.0669 3.8451 7.4614 10.8728 12.7558 14.9543 16.4089 k = 0.0000 0.4895 0.1520 band energies (ev): -4.9478 -1.8622 2.7442 6.1568 7.2479 11.5346 12.2789 12.8611 15.3163 k = 0.5652 0.0000-0.2534 band energies (ev): -4.3338 -1.8245 3.2422 3.3825 5.5124 9.6603 15.0082 16.7385 17.3747 k = 0.0000 0.0000 0.4561 band energies (ev): -6.0204 0.3365 5.4810 5.4810 6.7065 9.4595 9.4595 11.2676 16.7047 k = 0.4239 0.7343 0.1520 band energies (ev): -5.0502 -0.5728 2.1763 4.4296 6.9024 10.9017 11.3375 13.7579 16.9828 the Fermi energy is 8.9908 ev total energy = -25.46010129 Ry Harris-Foulkes estimate = -25.46010136 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1520 ( 531 PWs) bands (ev): -7.1388 3.6956 5.5401 5.5401 7.8027 10.4000 11.1877 11.1878 15.8503 k =-0.1413-0.2448 0.2534 ( 522 PWs) bands (ev): -6.1037 -0.0926 4.9491 5.2926 8.6212 9.7784 10.9547 12.8747 15.0275 k = 0.2826 0.4895-0.0507 ( 520 PWs) bands (ev): -4.5986 -2.7947 4.4624 5.7105 7.2601 10.1666 11.8235 13.0623 17.0368 k = 0.1413 0.2448 0.0507 ( 525 PWs) bands (ev): -6.5393 0.7863 4.6177 6.5830 7.9753 10.2973 11.5900 13.1956 14.7697 k =-0.2826 0.0000 0.3547 ( 519 PWs) bands (ev): -5.7323 0.5606 3.2351 3.9403 6.9283 9.9143 12.8591 13.0476 16.0006 k = 0.1413 0.7343 0.0507 ( 510 PWs) bands (ev): -4.1082 -2.1860 2.0667 3.8450 7.4613 10.8724 12.7555 14.9539 16.4086 k = 0.0000 0.4895 0.1520 ( 521 PWs) bands (ev): -4.9483 -1.8627 2.7438 6.1567 7.2477 11.5344 12.2785 12.8610 15.3162 k = 0.5652 0.0000-0.2534 ( 510 PWs) bands (ev): -4.3343 -1.8251 3.2422 3.3821 5.5124 9.6601 15.0078 16.7382 17.3744 k = 0.0000 0.0000 0.4561 ( 522 PWs) bands (ev): -6.0209 0.3364 5.4804 5.4804 6.7060 9.4593 9.4593 11.2677 16.7047 k = 0.4239 0.7343 0.1520 ( 520 PWs) bands (ev): -5.0508 -0.5731 2.1761 4.4291 6.9023 10.9014 11.3372 13.7576 16.9829 the Fermi energy is 8.9905 ev ! total energy = -25.46010129 Ry Harris-Foulkes estimate = -25.46010130 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.10459777 atom 2 type 1 force = 0.00000000 0.00000000 0.10459777 Total force = 0.147924 Total SCF correction = 0.000065 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 142.98 0.00107816 -0.00000000 -0.00000000 158.60 -0.00 -0.00 0.00000000 0.00107816 0.00000000 0.00 158.60 0.00 -0.00000000 0.00000000 0.00075965 -0.00 0.00 111.75 Entering Dynamics; it = 2 time = 0.00726 pico-seconds new lattice vectors (alat unit) : 0.607390302 -0.000000000 0.838867865 -0.303694961 0.526015382 0.838867871 -0.303694961 -0.526015382 0.838867871 new unit-cell volume = 277.0114 (a.u.)^3 new positions in cryst coord As 0.284847404 0.284847401 0.284847401 As -0.284847404 -0.284847401 -0.284847401 new positions in cart coord (alat unit) As 0.000000110 0.000000000 0.716848000 As -0.000000110 0.000000000 -0.716848000 Ekin = 0.02015757 Ry T = 707.3 K Etot = -25.43994372 new unit-cell volume = 277.01135 a.u.^3 ( 41.04885 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.607390302 -0.000000000 0.838867865 -0.303694961 0.526015382 0.838867871 -0.303694961 -0.526015382 0.838867871 ATOMIC_POSITIONS (crystal) As 0.284847404 0.284847401 0.284847401 As -0.284847404 -0.284847401 -0.284847401 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.76043, renormalised to 10.00000 total cpu time spent up to now is 1.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.9 total cpu time spent up to now is 1.4 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.3265 2.2625 4.9399 4.9399 6.7277 9.2853 10.1417 10.1417 14.3202 k =-0.1372-0.2376 0.2484 band energies (ev): -6.3372 -0.8969 4.1530 4.8316 7.4396 8.3889 9.5099 11.6732 13.5741 k = 0.2744 0.4753-0.0497 band energies (ev): -4.9280 -3.3234 4.0082 4.8082 6.0789 8.9825 10.3084 11.4888 15.6965 k = 0.1372 0.2376 0.0497 band energies (ev): -6.7743 -0.0246 4.0756 5.5232 6.8769 9.3960 10.0301 11.8103 13.4692 k =-0.2744 0.0000 0.3477 band energies (ev): -5.9663 -0.3759 2.5884 3.3790 5.7116 8.9934 11.4658 11.7855 14.1571 k = 0.1372 0.7129 0.0497 band energies (ev): -4.4450 -2.7612 1.5244 2.9955 6.3479 9.5797 11.6238 13.5662 14.6664 k = 0.0000 0.4753 0.1490 band energies (ev): -5.2790 -2.4409 2.2871 5.0436 6.2806 10.0768 10.9351 11.6737 13.7759 k = 0.5488 0.0000-0.2484 band energies (ev): -4.7101 -2.2767 2.1989 2.8628 4.4627 8.8390 13.4272 14.9498 15.4216 k = 0.0000 0.0000 0.4470 band energies (ev): -6.1825 -0.7378 4.9268 4.9268 5.6543 8.2986 8.2986 9.6014 15.1959 k = 0.4116 0.7129 0.1490 band energies (ev): -5.2487 -1.5369 1.6268 3.8985 5.7167 9.6199 10.0223 12.5171 15.3063 the Fermi energy is 7.8249 ev total energy = -25.47745488 Ry Harris-Foulkes estimate = -25.91214701 Ry estimated scf accuracy < 0.00268934 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1.5 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.5057 2.0432 4.6878 4.6878 6.6492 9.2064 10.0700 10.0701 14.5820 k =-0.1372-0.2376 0.2484 band energies (ev): -6.5425 -1.1021 4.1435 4.5566 7.3566 8.3920 9.5574 11.5637 13.7837 k = 0.2744 0.4753-0.0497 band energies (ev): -5.1657 -3.5069 3.7898 4.8429 6.1147 8.9226 10.3805 11.5255 15.7763 k = 0.1372 0.2376 0.0497 band energies (ev): -6.9538 -0.3083 3.8744 5.4743 6.8887 9.2810 9.9804 11.7161 13.6750 k =-0.2744 0.0000 0.3477 band energies (ev): -6.1995 -0.6115 2.5941 3.2316 5.8385 8.9533 11.3104 11.6490 14.3638 k = 0.1372 0.7129 0.0497 band energies (ev): -4.7286 -2.9933 1.5421 3.0770 6.3377 9.4794 11.6973 13.4242 14.6506 k = 0.0000 0.4753 0.1490 band energies (ev): -5.4887 -2.6996 2.2055 5.1532 6.2136 10.0714 10.7659 11.7389 13.8997 k = 0.5488 0.0000-0.2484 band energies (ev): -4.9650 -2.5640 2.3520 2.7290 4.5622 8.8989 13.2753 14.8491 15.3535 k = 0.0000 0.0000 0.4470 band energies (ev): -6.4468 -0.7155 4.6774 4.6774 5.4812 8.3203 8.3203 9.7286 15.4680 k = 0.4116 0.7129 0.1490 band energies (ev): -5.5571 -1.6345 1.6675 3.7206 5.7949 9.4530 9.9673 12.3692 15.5869 the Fermi energy is 7.8157 ev total energy = -25.48276145 Ry Harris-Foulkes estimate = -25.48371495 Ry estimated scf accuracy < 0.00243353 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.4480 2.0885 4.7541 4.7541 6.6956 9.2436 10.1152 10.1152 14.5827 k =-0.1372-0.2376 0.2484 band energies (ev): -6.4813 -1.0482 4.1731 4.6286 7.4101 8.4082 9.5767 11.6179 13.7919 k = 0.2744 0.4753-0.0497 band energies (ev): -5.1007 -3.4523 3.8549 4.8648 6.1426 8.9602 10.3950 11.5477 15.8113 k = 0.1372 0.2376 0.0497 band energies (ev): -6.8964 -0.2430 3.9356 5.5075 6.9095 9.3385 10.0158 11.7572 13.6909 k =-0.2744 0.0000 0.3477 band energies (ev): -6.1345 -0.5563 2.6267 3.2861 5.8470 9.0038 11.3641 11.6980 14.3633 k = 0.1372 0.7129 0.0497 band energies (ev): -4.6580 -2.9325 1.5772 3.0941 6.3609 9.5287 11.7333 13.4717 14.6790 k = 0.0000 0.4753 0.1490 band energies (ev): -5.4279 -2.6352 2.2552 5.1626 6.2449 10.1064 10.8237 11.7663 13.9133 k = 0.5488 0.0000-0.2484 band energies (ev): -4.8993 -2.4927 2.3562 2.7821 4.5763 8.9374 13.3196 14.9000 15.3815 k = 0.0000 0.0000 0.4470 band energies (ev): -6.3765 -0.7018 4.7452 4.7452 5.5532 8.3491 8.3491 9.7270 15.4818 k = 0.4116 0.7129 0.1490 band energies (ev): -5.4812 -1.5998 1.6982 3.7800 5.8176 9.5057 10.0022 12.4201 15.5891 the Fermi energy is 7.8584 ev total energy = -25.48267460 Ry Harris-Foulkes estimate = -25.48286068 Ry estimated scf accuracy < 0.00056780 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.4245 2.1117 4.7808 4.7808 6.7138 9.2605 10.1335 10.1336 14.5847 k =-0.1372-0.2376 0.2484 band energies (ev): -6.4565 -1.0245 4.1872 4.6568 7.4301 8.4200 9.5878 11.6390 13.7968 k = 0.2744 0.4753-0.0497 band energies (ev): -5.0744 -3.4291 3.8805 4.8764 6.1553 8.9771 10.4047 11.5598 15.8244 k = 0.1372 0.2376 0.0497 band energies (ev): -6.8729 -0.2153 3.9601 5.5235 6.9215 9.3597 10.0322 11.7758 13.6970 k =-0.2744 0.0000 0.3477 band energies (ev): -6.1083 -0.5314 2.6407 3.3080 5.8541 9.0221 11.3862 11.7190 14.3670 k = 0.1372 0.7129 0.0497 band energies (ev): -4.6296 -2.9070 1.5915 3.1038 6.3740 9.5485 11.7467 13.4926 14.6934 k = 0.0000 0.4753 0.1490 band energies (ev): -5.4031 -2.6083 2.2746 5.1703 6.2608 10.1215 10.8469 11.7785 13.9213 k = 0.5488 0.0000-0.2484 band energies (ev): -4.8724 -2.4640 2.3620 2.8034 4.5849 8.9510 13.3405 14.9219 15.3960 k = 0.0000 0.0000 0.4470 band energies (ev): -6.3486 -0.6905 4.7721 4.7721 5.5780 8.3622 8.3622 9.7330 15.4863 k = 0.4116 0.7129 0.1490 band energies (ev): -5.4512 -1.5819 1.7109 3.8035 5.8283 9.5279 10.0185 12.4416 15.5915 the Fermi energy is 7.8751 ev total energy = -25.48260137 Ry Harris-Foulkes estimate = -25.48269578 Ry estimated scf accuracy < 0.00018831 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 2.2 total cpu time spent up to now is 1.6 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.4004 2.1358 4.8081 4.8081 6.7322 9.2779 10.1524 10.1524 14.5869 k =-0.1372-0.2376 0.2484 band energies (ev): -6.4311 -0.9999 4.2018 4.6856 7.4504 8.4325 9.5994 11.6606 13.8020 k = 0.2744 0.4753-0.0497 band energies (ev): -5.0475 -3.4052 3.9065 4.8885 6.1686 8.9945 10.4150 11.5725 15.8377 k = 0.1372 0.2376 0.0497 band energies (ev): -6.8489 -0.1868 3.9851 5.5402 6.9340 9.3812 10.0493 11.7951 13.7033 k =-0.2744 0.0000 0.3477 band energies (ev): -6.0816 -0.5057 2.6551 3.3303 5.8617 9.0407 11.4089 11.7405 14.3714 k = 0.1372 0.7129 0.0497 band energies (ev): -4.6005 -2.8808 1.6062 3.1138 6.3878 9.5686 11.7602 13.5143 14.7085 k = 0.0000 0.4753 0.1490 band energies (ev): -5.3776 -2.5808 2.2944 5.1786 6.2773 10.1370 10.8707 11.7911 13.9299 k = 0.5488 0.0000-0.2484 band energies (ev): -4.8449 -2.4347 2.3683 2.8252 4.5939 8.9648 13.3622 14.9441 15.4115 k = 0.0000 0.0000 0.4470 band energies (ev): -6.3202 -0.6785 4.7996 4.7996 5.6031 8.3757 8.3757 9.7398 15.4910 k = 0.4116 0.7129 0.1490 band energies (ev): -5.4207 -1.5633 1.7239 3.8276 5.8394 9.5507 10.0354 12.4636 15.5943 the Fermi energy is 7.8921 ev total energy = -25.48262653 Ry Harris-Foulkes estimate = -25.48262997 Ry estimated scf accuracy < 0.00000649 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1.7 secs k = 0.0000 0.0000 0.1490 band energies (ev): -7.3946 2.1415 4.8147 4.8147 6.7368 9.2822 10.1569 10.1569 14.5874 k =-0.1372-0.2376 0.2484 band energies (ev): -6.4251 -0.9941 4.2053 4.6925 7.4554 8.4355 9.6021 11.6658 13.8033 k = 0.2744 0.4753-0.0497 band energies (ev): -5.0411 -3.3995 3.9128 4.8915 6.1718 8.9987 10.4173 11.5754 15.8405 k = 0.1372 0.2376 0.0497 band energies (ev): -6.8431 -0.1800 3.9911 5.5441 6.9371 9.3865 10.0534 11.7996 13.7049 k =-0.2744 0.0000 0.3477 band energies (ev): -6.0751 -0.4996 2.6586 3.3357 5.8635 9.0453 11.4143 11.7456 14.3724 k = 0.1372 0.7129 0.0497 band energies (ev): -4.5935 -2.8745 1.6097 3.1163 6.3911 9.5735 11.7635 13.5194 14.7120 k = 0.0000 0.4753 0.1490 band energies (ev): -5.3715 -2.5742 2.2991 5.1805 6.2812 10.1407 10.8764 11.7941 13.9319 k = 0.5488 0.0000-0.2484 band energies (ev): -4.8383 -2.4276 2.3697 2.8304 4.5961 8.9683 13.3672 14.9493 15.4153 k = 0.0000 0.0000 0.4470 band energies (ev): -6.3133 -0.6758 4.8062 4.8062 5.6094 8.3789 8.3789 9.7414 15.4923 k = 0.4116 0.7129 0.1490 band energies (ev): -5.4133 -1.5589 1.7271 3.8333 5.8421 9.5563 10.0393 12.4689 15.5950 the Fermi energy is 7.8959 ev total energy = -25.48262992 Ry Harris-Foulkes estimate = -25.48263004 Ry estimated scf accuracy < 0.00000043 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.1490 ( 531 PWs) bands (ev): -7.3956 2.1406 4.8134 4.8134 6.7362 9.2817 10.1560 10.1560 14.5874 k =-0.1372-0.2376 0.2484 ( 522 PWs) bands (ev): -6.4261 -0.9951 4.2049 4.6912 7.4545 8.4354 9.6017 11.6648 13.8033 k = 0.2744 0.4753-0.0497 ( 520 PWs) bands (ev): -5.0422 -3.4005 3.9116 4.8912 6.1714 8.9981 10.4170 11.5751 15.8399 k = 0.1372 0.2376 0.0497 ( 525 PWs) bands (ev): -6.8441 -0.1812 3.9899 5.5436 6.9369 9.3856 10.0527 11.7987 13.7047 k =-0.2744 0.0000 0.3477 ( 519 PWs) bands (ev): -6.0763 -0.5006 2.6581 3.3347 5.8635 9.0445 11.4134 11.7446 14.3726 k = 0.1372 0.7129 0.0497 ( 510 PWs) bands (ev): -4.5948 -2.8756 1.6092 3.1160 6.3908 9.5726 11.7630 13.5185 14.7116 k = 0.0000 0.4753 0.1490 ( 521 PWs) bands (ev): -5.3726 -2.5754 2.2982 5.1805 6.2807 10.1401 10.8753 11.7936 13.9318 k = 0.5488 0.0000-0.2484 ( 510 PWs) bands (ev): -4.8394 -2.4289 2.3698 2.8294 4.5960 8.9677 13.3663 14.9485 15.4149 k = 0.0000 0.0000 0.4470 ( 522 PWs) bands (ev): -6.3146 -0.6760 4.8049 4.8049 5.6083 8.3783 8.3783 9.7417 15.4923 k = 0.4116 0.7129 0.1490 ( 520 PWs) bands (ev): -5.4147 -1.5595 1.7266 3.8322 5.8418 9.5554 10.0386 12.4680 15.5951 the Fermi energy is 7.8952 ev ! total energy = -25.48262993 Ry Harris-Foulkes estimate = -25.48262997 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.06496816 atom 2 type 1 force = 0.00000000 0.00000000 0.06496816 Total force = 0.091879 Total SCF correction = 0.000170 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 33.14 0.00014848 0.00000000 -0.00000000 21.84 0.00 -0.00 -0.00000000 0.00014848 -0.00000000 -0.00 21.84 -0.00 -0.00000000 0.00000000 0.00037880 -0.00 0.00 55.72 Entering Dynamics; it = 3 time = 0.01452 pico-seconds new lattice vectors (alat unit) : 0.607379680 -0.000000000 0.860022889 -0.303689649 0.526006183 0.860022899 -0.303689649 -0.526006183 0.860022899 new unit-cell volume = 283.9872 (a.u.)^3 new positions in cryst coord As 0.280292903 0.280292897 0.280292897 As -0.280292903 -0.280292897 -0.280292897 new positions in cart coord (alat unit) As 0.000000110 0.000000000 0.723174932 As -0.000000110 0.000000000 -0.723174932 Ekin = 0.04391188 Ry T = 1124.0 K Etot = -25.43871806 new unit-cell volume = 283.98724 a.u.^3 ( 42.08257 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.607379680 -0.000000000 0.860022889 -0.303689649 0.526006183 0.860022899 -0.303689649 -0.526006183 0.860022899 ATOMIC_POSITIONS (crystal) As 0.280292903 0.280292897 0.280292897 As -0.280292903 -0.280292897 -0.280292897 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.24563, renormalised to 10.00000 total cpu time spent up to now is 1.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.1 total cpu time spent up to now is 2.0 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4201 1.5974 4.8325 4.8325 6.3228 9.0431 9.9035 9.9035 14.1297 k =-0.1372-0.2376 0.2422 band energies (ev): -6.4568 -1.2079 3.8149 4.7502 7.2804 7.9707 9.0520 11.3967 13.2611 k = 0.2744 0.4753-0.0484 band energies (ev): -5.0541 -3.5336 3.9450 4.4589 5.8436 8.6708 9.7509 10.6674 15.4586 k = 0.1372 0.2376 0.0484 band energies (ev): -6.8678 -0.3609 4.0016 5.1344 6.4738 9.2491 9.4262 11.2525 13.1883 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1154 -0.8256 2.4707 3.3577 5.3607 9.0649 11.1664 11.4353 13.6726 k = 0.1372 0.7129 0.0484 band energies (ev): -4.6434 -2.9842 1.4958 2.7490 5.9624 9.3470 11.5982 13.0718 13.9514 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4061 -2.6818 2.2439 4.7363 5.8459 9.5208 10.5804 11.4262 13.3266 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9008 -2.4928 1.9268 2.8496 4.1386 8.8662 12.7517 14.2973 14.6567 k = 0.0000 0.0000 0.4360 band energies (ev): -6.3460 -1.2689 4.8881 4.8881 5.7268 8.0833 8.0833 9.2487 15.0426 k = 0.4116 0.7129 0.1453 band energies (ev): -5.4403 -1.9692 1.6278 3.8701 5.5539 9.4146 9.6778 12.2611 14.9636 the Fermi energy is 7.6365 ev total energy = -25.49248333 Ry Harris-Foulkes estimate = -25.62939439 Ry estimated scf accuracy < 0.00037033 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4685 1.5078 4.7688 4.7688 6.3014 9.0090 9.8874 9.8874 14.2062 k =-0.1372-0.2376 0.2422 band energies (ev): -6.5122 -1.2774 3.8066 4.6853 7.2728 7.9404 9.0525 11.3651 13.3332 k = 0.2744 0.4753-0.0484 band energies (ev): -5.1198 -3.5895 3.8964 4.4563 5.8498 8.6486 9.7527 10.6654 15.5222 k = 0.1372 0.2376 0.0484 band energies (ev): -6.9172 -0.4493 3.9542 5.1121 6.4540 9.2307 9.4128 11.2214 13.2648 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1777 -0.9046 2.4708 3.3244 5.3793 9.0700 11.1200 11.3934 13.7183 k = 0.1372 0.7129 0.0484 band energies (ev): -4.7208 -3.0545 1.5105 2.7626 5.9411 9.3215 11.6310 13.0211 13.9469 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4649 -2.7584 2.2361 4.7481 5.8123 9.5242 10.5366 11.4279 13.3693 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9729 -2.5725 1.9544 2.8211 4.1523 8.9063 12.6964 14.2833 14.6050 k = 0.0000 0.0000 0.4360 band energies (ev): -6.4139 -1.2951 4.8268 4.8268 5.6999 8.0870 8.0870 9.2455 15.1458 k = 0.4116 0.7129 0.1453 band energies (ev): -5.5200 -2.0157 1.6402 3.8305 5.5713 9.3622 9.6527 12.2131 15.0515 the Fermi energy is 7.6616 ev total energy = -25.49296778 Ry Harris-Foulkes estimate = -25.49305279 Ry estimated scf accuracy < 0.00020532 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.1 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4493 1.5245 4.7903 4.7903 6.3156 9.0241 9.9031 9.9031 14.2070 k =-0.1372-0.2376 0.2422 band energies (ev): -6.4919 -1.2591 3.8177 4.7088 7.2902 7.9481 9.0598 11.3829 13.3370 k = 0.2744 0.4753-0.0484 band energies (ev): -5.0982 -3.5712 3.9175 4.4650 5.8598 8.6622 9.7592 10.6742 15.5281 k = 0.1372 0.2376 0.0484 band energies (ev): -6.8981 -0.4273 3.9741 5.1242 6.4630 9.2495 9.4244 11.2352 13.2689 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1562 -0.8865 2.4837 3.3421 5.3835 9.0862 11.1386 11.4104 13.7203 k = 0.1372 0.7129 0.0484 band energies (ev): -4.6974 -3.0343 1.5218 2.7699 5.9508 9.3374 11.6432 13.0385 13.9565 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4446 -2.7369 2.2523 4.7527 5.8245 9.5339 10.5562 11.4403 13.3748 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9510 -2.5488 1.9576 2.8384 4.1586 8.9185 12.7120 14.2955 14.6197 k = 0.0000 0.0000 0.4360 band energies (ev): -6.3907 -1.2880 4.8488 4.8488 5.7224 8.0974 8.0974 9.2481 15.1513 k = 0.4116 0.7129 0.1453 band energies (ev): -5.4948 -2.0041 1.6519 3.8497 5.5794 9.3805 9.6654 12.2312 15.0537 the Fermi energy is 7.6721 ev total energy = -25.49296140 Ry Harris-Foulkes estimate = -25.49297819 Ry estimated scf accuracy < 0.00003596 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 1.5 total cpu time spent up to now is 2.2 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4387 1.5367 4.8019 4.8019 6.3238 9.0328 9.9118 9.9118 14.2084 k =-0.1372-0.2376 0.2422 band energies (ev): -6.4807 -1.2476 3.8248 4.7210 7.2987 7.9556 9.0660 11.3926 13.3397 k = 0.2744 0.4753-0.0484 band energies (ev): -5.0864 -3.5603 3.9285 4.4714 5.8665 8.6706 9.7651 10.6809 15.5313 k = 0.1372 0.2376 0.0484 band energies (ev): -6.8874 -0.4144 3.9847 5.1323 6.4702 9.2584 9.4322 11.2442 13.2711 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1445 -0.8747 2.4908 3.3517 5.3884 9.0937 11.1490 11.4205 13.7239 k = 0.1372 0.7129 0.0484 band energies (ev): -4.6847 -3.0225 1.5282 2.7754 5.9583 9.3463 11.6492 13.0488 13.9636 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4334 -2.7246 2.2607 4.7578 5.8329 9.5405 10.5668 11.4474 13.3789 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9389 -2.5359 1.9619 2.8477 4.1639 8.9239 12.7224 14.3037 14.6295 k = 0.0000 0.0000 0.4360 band energies (ev): -6.3784 -1.2805 4.8604 4.8605 5.7322 8.1041 8.1041 9.2539 15.1538 k = 0.4116 0.7129 0.1453 band energies (ev): -5.4817 -1.9949 1.6581 3.8599 5.5852 9.3909 9.6737 12.2416 15.0560 the Fermi energy is 7.6779 ev total energy = -25.49296383 Ry Harris-Foulkes estimate = -25.49296488 Ry estimated scf accuracy < 0.00000195 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.3 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4352 1.5403 4.8057 4.8057 6.3264 9.0356 9.9146 9.9146 14.2088 k =-0.1372-0.2376 0.2422 band energies (ev): -6.4771 -1.2441 3.8270 4.7250 7.3016 7.9577 9.0678 11.3958 13.3405 k = 0.2744 0.4753-0.0484 band energies (ev): -5.0826 -3.5569 3.9321 4.4733 5.8685 8.6732 9.7668 10.6829 15.5323 k = 0.1372 0.2376 0.0484 band energies (ev): -6.8840 -0.4103 3.9882 5.1348 6.4723 9.2615 9.4346 11.2469 13.2719 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1407 -0.8710 2.4931 3.3548 5.3898 9.0962 11.1524 11.4237 13.7249 k = 0.1372 0.7129 0.0484 band energies (ev): -4.6806 -3.0187 1.5302 2.7770 5.9605 9.3492 11.6513 13.0521 13.9657 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4297 -2.7206 2.2634 4.7592 5.8355 9.5425 10.5703 11.4497 13.3802 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9350 -2.5318 1.9630 2.8507 4.1655 8.9258 12.7256 14.3062 14.6326 k = 0.0000 0.0000 0.4360 band energies (ev): -6.3744 -1.2785 4.8643 4.8643 5.7356 8.1062 8.1062 9.2554 15.1548 k = 0.4116 0.7129 0.1453 band energies (ev): -5.4774 -1.9922 1.6602 3.8632 5.5870 9.3942 9.6763 12.2449 15.0567 the Fermi energy is 7.6798 ev total energy = -25.49296527 Ry Harris-Foulkes estimate = -25.49296530 Ry estimated scf accuracy < 0.00000020 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs k = 0.0000 0.0000 0.1453 band energies (ev): -7.4354 1.5401 4.8055 4.8055 6.3263 9.0355 9.9145 9.9145 14.2088 k =-0.1372-0.2376 0.2422 band energies (ev): -6.4773 -1.2443 3.8269 4.7247 7.3014 7.9576 9.0677 11.3956 13.3405 k = 0.2744 0.4753-0.0484 band energies (ev): -5.0828 -3.5570 3.9319 4.4733 5.8685 8.6731 9.7667 10.6828 15.5323 k = 0.1372 0.2376 0.0484 band energies (ev): -6.8842 -0.4105 3.9880 5.1347 6.4723 9.2613 9.4345 11.2468 13.2719 k =-0.2744 0.0000 0.3391 band energies (ev): -6.1409 -0.8712 2.4930 3.3547 5.3897 9.0961 11.1522 11.4235 13.7249 k = 0.1372 0.7129 0.0484 band energies (ev): -4.6808 -3.0189 1.5302 2.7770 5.9604 9.3490 11.6512 13.0519 13.9656 k = 0.0000 0.4753 0.1453 band energies (ev): -5.4299 -2.7208 2.2633 4.7591 5.8353 9.5424 10.5701 11.4496 13.3802 k = 0.5488 0.0000-0.2422 band energies (ev): -4.9352 -2.5320 1.9630 2.8506 4.1654 8.9257 12.7254 14.3061 14.6324 k = 0.0000 0.0000 0.4360 band energies (ev): -6.3746 -1.2786 4.8641 4.8641 5.7355 8.1061 8.1061 9.2553 15.1549 k = 0.4116 0.7129 0.1453 band energies (ev): -5.4776 -1.9923 1.6601 3.8630 5.5869 9.3941 9.6762 12.2447 15.0567 the Fermi energy is 7.6797 ev total energy = -25.49296521 Ry Harris-Foulkes estimate = -25.49296527 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 1.5 total cpu time spent up to now is 2.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.1453 ( 531 PWs) bands (ev): -7.4360 1.5395 4.8048 4.8048 6.3259 9.0350 9.9139 9.9139 14.2088 k =-0.1372-0.2376 0.2422 ( 522 PWs) bands (ev): -6.4780 -1.2449 3.8265 4.7240 7.3009 7.9573 9.0674 11.3950 13.3404 k = 0.2744 0.4753-0.0484 ( 520 PWs) bands (ev): -5.0835 -3.5576 3.9312 4.4730 5.8681 8.6727 9.7664 10.6825 15.5321 k = 0.1372 0.2376 0.0484 ( 525 PWs) bands (ev): -6.8848 -0.4112 3.9874 5.1343 6.4719 9.2608 9.4341 11.2463 13.2718 k =-0.2744 0.0000 0.3391 ( 519 PWs) bands (ev): -6.1416 -0.8719 2.4926 3.3541 5.3896 9.0956 11.1517 11.4229 13.7248 k = 0.1372 0.7129 0.0484 ( 510 PWs) bands (ev): -4.6815 -3.0196 1.5298 2.7767 5.9601 9.3485 11.6508 13.0513 13.9653 k = 0.0000 0.4753 0.1453 ( 521 PWs) bands (ev): -5.4306 -2.7216 2.2628 4.7589 5.8349 9.5421 10.5695 11.4492 13.3800 k = 0.5488 0.0000-0.2422 ( 510 PWs) bands (ev): -4.9359 -2.5328 1.9629 2.8500 4.1652 8.9254 12.7248 14.3057 14.6319 k = 0.0000 0.0000 0.4360 ( 522 PWs) bands (ev): -6.3754 -1.2789 4.8634 4.8634 5.7349 8.1057 8.1057 9.2552 15.1548 k = 0.4116 0.7129 0.1453 ( 520 PWs) bands (ev): -5.4784 -1.9928 1.6598 3.8624 5.5866 9.3935 9.6757 12.2441 15.0567 the Fermi energy is 7.6793 ev ! total energy = -25.49296522 Ry Harris-Foulkes estimate = -25.49296522 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.03786781 atom 2 type 1 force = 0.00000000 0.00000000 0.03786781 Total force = 0.053553 Total SCF correction = 0.000014 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -1.09 -0.00009215 0.00000000 0.00000000 -13.56 0.00 0.00 0.00000000 -0.00009215 0.00000000 0.00 -13.56 0.00 0.00000000 0.00000000 0.00016204 0.00 0.00 23.84 Entering Dynamics; it = 4 time = 0.02178 pico-seconds new lattice vectors (alat unit) : 0.607126513 -0.000000000 0.884689783 -0.303563065 0.525786934 0.884689796 -0.303563065 -0.525786934 0.884689796 new unit-cell volume = 291.8890 (a.u.)^3 new positions in cryst coord As 0.275309566 0.275309559 0.275309559 As -0.275309566 -0.275309559 -0.275309559 new positions in cart coord (alat unit) As 0.000000110 0.000000000 0.730690676 As -0.000000110 0.000000000 -0.730690676 Ekin = 0.03174596 Ry T = 1120.6 K Etot = -25.46121926 new unit-cell volume = 291.88899 a.u.^3 ( 43.25349 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.607126513 -0.000000000 0.884689783 -0.303563065 0.525786934 0.884689796 -0.303563065 -0.525786934 0.884689796 ATOMIC_POSITIONS (crystal) As 0.275309566 0.275309559 0.275309559 As -0.275309566 -0.275309559 -0.275309559 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.27070, renormalised to 10.00000 total cpu time spent up to now is 2.5 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.3 total cpu time spent up to now is 2.6 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.4498 0.9460 4.8450 4.8450 5.8146 8.8995 9.6276 9.6276 13.7406 k =-0.1373-0.2377 0.2355 band energies (ev): -6.4967 -1.5015 3.4487 4.8263 7.1074 7.4652 8.4572 10.9381 12.9598 k = 0.2745 0.4755-0.0471 band energies (ev): -5.0829 -3.7007 3.9967 4.0208 5.5091 8.3364 9.0554 9.7179 14.7976 k = 0.1373 0.2377 0.0471 band energies (ev): -6.8994 -0.6186 4.0211 4.6933 5.9979 8.6961 9.1671 10.6361 12.6788 k =-0.2745 0.0000 0.3297 band energies (ev): -6.1655 -1.2669 2.3647 3.3941 4.8397 9.1441 10.8490 11.0699 12.9735 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7134 -3.1521 1.4032 2.4108 5.5286 9.0257 11.4775 12.6065 13.1574 k = 0.0000 0.4755 0.1413 band energies (ev): -5.4575 -2.8326 2.2199 4.2807 5.3998 8.7645 10.1813 11.1402 12.8319 k = 0.5490 0.0000-0.2355 band energies (ev): -4.9884 -2.6036 1.5064 2.8878 3.6692 8.8462 12.0515 13.4698 13.8456 k = 0.0000 0.0000 0.4239 band energies (ev): -6.3818 -1.9169 4.9772 4.9772 5.8535 7.7841 7.7841 8.7441 14.6586 k = 0.4118 0.7132 0.1413 band energies (ev): -5.4705 -2.4768 1.5921 3.9212 5.2596 9.2518 9.2746 12.0264 14.3711 the Fermi energy is 7.1700 ev total energy = -25.49636723 Ry Harris-Foulkes estimate = -25.64573313 Ry estimated scf accuracy < 0.00052245 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.7 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.5038 0.8403 4.7782 4.7782 5.7803 8.8600 9.6014 9.6014 13.8266 k =-0.1373-0.2377 0.2355 band energies (ev): -6.5582 -1.5852 3.4386 4.7589 7.0984 7.4196 8.4504 10.8960 13.0426 k = 0.2745 0.4755-0.0471 band energies (ev): -5.1571 -3.7662 3.9476 4.0137 5.5059 8.3094 9.0475 9.7090 14.8907 k = 0.1373 0.2377 0.0471 band energies (ev): -6.9552 -0.7217 3.9722 4.6669 5.9639 8.6750 9.1546 10.5982 12.7710 k =-0.2745 0.0000 0.3297 band energies (ev): -6.2341 -1.3570 2.3589 3.3597 4.8487 9.1558 10.7854 11.0157 13.0160 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7992 -3.2335 1.4202 2.4216 5.4980 8.9917 11.5000 12.5436 13.1637 k = 0.0000 0.4755 0.1413 band energies (ev): -5.5241 -2.9204 2.2141 4.2867 5.3581 8.7665 10.1303 11.1145 12.8946 k = 0.5490 0.0000-0.2355 band energies (ev): -5.0691 -2.6951 1.5319 2.8589 3.6730 8.8989 11.9860 13.4749 13.7563 k = 0.0000 0.0000 0.4239 band energies (ev): -6.4550 -1.9589 4.9130 4.9130 5.8239 7.7797 7.7797 8.7239 14.7676 k = 0.4118 0.7132 0.1413 band energies (ev): -5.5572 -2.5333 1.6006 3.8813 5.2680 9.1905 9.2373 11.9626 14.4666 the Fermi energy is 7.1610 ev total energy = -25.49696036 Ry Harris-Foulkes estimate = -25.49706357 Ry estimated scf accuracy < 0.00024087 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.4824 0.8595 4.8016 4.8016 5.7957 8.8799 9.6193 9.6193 13.8276 k =-0.1373-0.2377 0.2355 band energies (ev): -6.5355 -1.5648 3.4516 4.7852 7.1182 7.4288 8.4582 10.9146 13.0485 k = 0.2745 0.4755-0.0471 band energies (ev): -5.1327 -3.7458 3.9709 4.0240 5.5174 8.3255 9.0553 9.7193 14.8933 k = 0.1373 0.2377 0.0471 band energies (ev): -6.9339 -0.6971 3.9939 4.6805 5.9757 8.6877 9.1756 10.6133 12.7734 k =-0.2745 0.0000 0.3297 band energies (ev): -6.2100 -1.3376 2.3755 3.3790 4.8534 9.1744 10.8067 11.0350 13.0187 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7729 -3.2112 1.4321 2.4306 5.5097 9.0090 11.5153 12.5644 13.1727 k = 0.0000 0.4755 0.1413 band energies (ev): -5.5014 -2.8963 2.2319 4.2922 5.3725 8.7763 10.1508 11.1322 12.9004 k = 0.5490 0.0000-0.2355 band energies (ev): -5.0447 -2.6686 1.5361 2.8778 3.6807 8.9126 12.0036 13.4834 13.7770 k = 0.0000 0.0000 0.4239 band energies (ev): -6.4289 -1.9500 4.9373 4.9373 5.8499 7.7915 7.7915 8.7278 14.7741 k = 0.4118 0.7132 0.1413 band energies (ev): -5.5286 -2.5212 1.6149 3.9023 5.2773 9.2116 9.2518 11.9841 14.4693 the Fermi energy is 7.1809 ev total energy = -25.49695895 Ry Harris-Foulkes estimate = -25.49697471 Ry estimated scf accuracy < 0.00003557 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 1.3 total cpu time spent up to now is 2.8 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.4725 0.8718 4.8121 4.8121 5.8038 8.8884 9.6278 9.6278 13.8290 k =-0.1373-0.2377 0.2355 band energies (ev): -6.5252 -1.5536 3.4585 4.7960 7.1261 7.4370 8.4646 10.9238 13.0511 k = 0.2745 0.4755-0.0471 band energies (ev): -5.1216 -3.7354 3.9806 4.0305 5.5242 8.3336 9.0617 9.7262 14.8951 k = 0.1373 0.2377 0.0471 band energies (ev): -6.9239 -0.6847 4.0034 4.6883 5.9835 8.6954 9.1835 10.6219 12.7751 k =-0.2745 0.0000 0.3297 band energies (ev): -6.1992 -1.3262 2.3825 3.3876 4.8589 9.1810 10.8170 11.0449 13.0228 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7611 -3.2000 1.4379 2.4363 5.5174 9.0175 11.5215 12.5747 13.1789 k = 0.0000 0.4755 0.1413 band energies (ev): -5.4909 -2.8846 2.2393 4.2977 5.3810 8.7826 10.1606 11.1405 12.9039 k = 0.5490 0.0000-0.2355 band energies (ev): -5.0333 -2.6565 1.5407 2.8861 3.6866 8.9171 12.0138 13.4898 13.7885 k = 0.0000 0.0000 0.4239 band energies (ev): -6.4177 -1.9418 4.9477 4.9477 5.8588 7.7983 7.7983 8.7347 14.7766 k = 0.4118 0.7132 0.1413 band energies (ev): -5.5166 -2.5120 1.6210 3.9113 5.2833 9.2216 9.2603 11.9944 14.4715 the Fermi energy is 7.1888 ev total energy = -25.49696079 Ry Harris-Foulkes estimate = -25.49696220 Ry estimated scf accuracy < 0.00000263 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.9 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.4685 0.8761 4.8163 4.8163 5.8069 8.8920 9.6312 9.6312 13.8295 k =-0.1373-0.2377 0.2355 band energies (ev): -6.5210 -1.5494 3.4611 4.8006 7.1295 7.4397 8.4667 10.9275 13.0522 k = 0.2745 0.4755-0.0471 band energies (ev): -5.1172 -3.7314 3.9847 4.0329 5.5267 8.3368 9.0638 9.7286 14.8957 k = 0.1373 0.2377 0.0471 band energies (ev): -6.9199 -0.6798 4.0073 4.6912 5.9863 8.6982 9.1870 10.6251 12.7757 k =-0.2745 0.0000 0.3297 band energies (ev): -6.1948 -1.3220 2.3854 3.3912 4.8605 9.1840 10.8212 11.0487 13.0241 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7563 -3.1956 1.4402 2.4383 5.5202 9.0209 11.5242 12.5788 13.1810 k = 0.0000 0.4755 0.1413 band energies (ev): -5.4866 -2.8800 2.2425 4.2994 5.3841 8.7849 10.1645 11.1439 12.9052 k = 0.5490 0.0000-0.2355 band energies (ev): -5.0287 -2.6516 1.5422 2.8896 3.6886 8.9193 12.0175 13.4920 13.7928 k = 0.0000 0.0000 0.4239 band energies (ev): -6.4131 -1.9392 4.9521 4.9521 5.8629 7.8008 7.8008 8.7367 14.7779 k = 0.4118 0.7132 0.1413 band energies (ev): -5.5115 -2.5089 1.6236 3.9151 5.2855 9.2256 9.2634 11.9986 14.4723 the Fermi energy is 7.1922 ev total energy = -25.49696251 Ry Harris-Foulkes estimate = -25.49696257 Ry estimated scf accuracy < 0.00000028 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs k = 0.0000 0.0000 0.1413 band energies (ev): -7.4688 0.8758 4.8160 4.8160 5.8067 8.8918 9.6309 9.6309 13.8295 k =-0.1373-0.2377 0.2355 band energies (ev): -6.5213 -1.5497 3.4609 4.8002 7.1293 7.4395 8.4666 10.9272 13.0522 k = 0.2745 0.4755-0.0471 band energies (ev): -5.1175 -3.7317 3.9844 4.0327 5.5266 8.3366 9.0636 9.7285 14.8957 k = 0.1373 0.2377 0.0471 band energies (ev): -6.9201 -0.6802 4.0070 4.6910 5.9861 8.6981 9.1867 10.6249 12.7757 k =-0.2745 0.0000 0.3297 band energies (ev): -6.1951 -1.3223 2.3852 3.3909 4.8605 9.1838 10.8209 11.0484 13.0240 k = 0.1373 0.7132 0.0471 band energies (ev): -4.7566 -3.1960 1.4401 2.4382 5.5200 9.0206 11.5240 12.5785 13.1809 k = 0.0000 0.4755 0.1413 band energies (ev): -5.4869 -2.8804 2.2423 4.2993 5.3839 8.7847 10.1642 11.1436 12.9051 k = 0.5490 0.0000-0.2355 band energies (ev): -5.0291 -2.6519 1.5421 2.8893 3.6884 8.9192 12.0172 13.4919 13.7925 k = 0.0000 0.0000 0.4239 band energies (ev): -6.4134 -1.9393 4.9517 4.9517 5.8627 7.8006 7.8006 8.7366 14.7778 k = 0.4118 0.7132 0.1413 band energies (ev): -5.5119 -2.5091 1.6234 3.9148 5.2854 9.2253 9.2631 11.9983 14.4723 the Fermi energy is 7.1920 ev total energy = -25.49696244 Ry Harris-Foulkes estimate = -25.49696252 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.1413 ( 531 PWs) bands (ev): -7.4695 0.8750 4.8152 4.8152 5.8062 8.8912 9.6303 9.6303 13.8295 k =-0.1373-0.2377 0.2355 ( 522 PWs) bands (ev): -6.5220 -1.5504 3.4605 4.7994 7.1287 7.4391 8.4662 10.9266 13.0520 k = 0.2745 0.4755-0.0471 ( 520 PWs) bands (ev): -5.1183 -3.7324 3.9837 4.0324 5.5262 8.3361 9.0633 9.7281 14.8956 k = 0.1373 0.2377 0.0471 ( 525 PWs) bands (ev): -6.9208 -0.6810 4.0063 4.6905 5.9857 8.6976 9.1861 10.6243 12.7756 k =-0.2745 0.0000 0.3297 ( 519 PWs) bands (ev): -6.1959 -1.3231 2.3847 3.3903 4.8602 9.1833 10.8202 11.0477 13.0239 k = 0.1373 0.7132 0.0471 ( 510 PWs) bands (ev): -4.7575 -3.1967 1.4397 2.4379 5.5196 9.0200 11.5236 12.5778 13.1806 k = 0.0000 0.4755 0.1413 ( 521 PWs) bands (ev): -5.4877 -2.8812 2.2417 4.2991 5.3834 8.7844 10.1635 11.1430 12.9049 k = 0.5490 0.0000-0.2355 ( 510 PWs) bands (ev): -5.0299 -2.6528 1.5419 2.8887 3.6882 8.9188 12.0165 13.4916 13.7918 k = 0.0000 0.0000 0.4239 ( 522 PWs) bands (ev): -6.4142 -1.9398 4.9510 4.9510 5.8619 7.8002 7.8002 8.7364 14.7778 k = 0.4118 0.7132 0.1413 ( 520 PWs) bands (ev): -5.5128 -2.5096 1.6230 3.9141 5.2851 9.2247 9.2626 11.9975 14.4722 the Fermi energy is 7.1914 ev ! total energy = -25.49696246 Ry Harris-Foulkes estimate = -25.49696246 Ry estimated scf accuracy < 3.5E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00452773 atom 2 type 1 force = 0.00000000 -0.00000000 0.00452773 Total force = 0.006403 Total SCF correction = 0.000004 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -35.67 -0.00029487 0.00000000 0.00000000 -43.38 0.00 0.00 0.00000000 -0.00029487 -0.00000000 0.00 -43.38 -0.00 0.00000000 -0.00000000 -0.00013760 0.00 -0.00 -20.24 Entering Dynamics; it = 5 time = 0.02904 pico-seconds new lattice vectors (alat unit) : 0.605259468 -0.000000000 0.909941290 -0.302629542 0.524170026 0.909941306 -0.302629542 -0.524170026 0.909941306 new unit-cell volume = 298.3767 (a.u.)^3 new positions in cryst coord As 0.275518788 0.275518781 0.275518781 As -0.275518788 -0.275518781 -0.275518781 new positions in cart coord (alat unit) As 0.000000110 0.000000000 0.752117762 As -0.000000110 0.000000000 -0.752117762 Ekin = 0.03615072 Ry T = 1157.5 K Etot = -25.46081173 new unit-cell volume = 298.37667 a.u.^3 ( 44.21486 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.605259468 -0.000000000 0.909941290 -0.302629542 0.524170026 0.909941306 -0.302629542 -0.524170026 0.909941306 ATOMIC_POSITIONS (crystal) As 0.275518788 0.275518781 0.275518781 As -0.275518788 -0.275518781 -0.275518781 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.21742, renormalised to 10.00000 total cpu time spent up to now is 3.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 total cpu time spent up to now is 3.2 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.5981 0.5050 4.7064 4.7064 5.4397 8.5642 9.3389 9.3389 13.6322 k =-0.1377-0.2385 0.2290 band energies (ev): -6.6696 -1.7393 3.1179 4.5992 6.9330 7.1178 8.2858 10.5322 12.7696 k = 0.2754 0.4769-0.0458 band energies (ev): -5.2576 -3.8800 3.6572 3.7993 5.2877 7.9862 8.8065 9.1700 14.2506 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0385 -0.8960 3.8798 4.3303 5.6021 8.3204 8.8709 10.2605 12.4055 k =-0.2754 0.0000 0.3205 band energies (ev): -6.3720 -1.5819 2.1636 3.3149 4.6428 8.9545 10.5575 10.7751 12.7590 k = 0.1377 0.7154 0.0458 band energies (ev): -4.9515 -3.3503 1.2893 2.1846 5.2229 8.8122 11.2457 12.1660 12.7518 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6179 -3.0497 2.0427 4.0544 4.9605 8.3955 9.8390 10.8232 12.5535 k = 0.5507 0.0000-0.2290 band energies (ev): -5.1925 -2.8731 1.3439 2.8010 3.4148 8.5824 11.6155 13.1091 13.3033 k = 0.0000 0.0000 0.4121 band energies (ev): -6.6336 -2.2092 4.8456 4.8456 5.7571 7.6677 7.6677 8.5227 14.3302 k = 0.4130 0.7154 0.1374 band energies (ev): -5.7557 -2.7038 1.4727 3.7991 5.1354 9.0067 9.0893 11.7213 14.0558 the Fermi energy is 6.9955 ev total energy = -25.49530736 Ry Harris-Foulkes estimate = -25.61150725 Ry estimated scf accuracy < 0.00014094 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3.3 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.6462 0.4421 4.6473 4.6473 5.4177 8.5247 9.3134 9.3134 13.7077 k =-0.1377-0.2385 0.2290 band energies (ev): -6.7245 -1.7981 3.1149 4.5341 6.9106 7.1054 8.2954 10.5015 12.8294 k = 0.2754 0.4769-0.0458 band energies (ev): -5.3235 -3.9306 3.6618 3.7494 5.2894 7.9661 8.8185 9.1809 14.3365 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0873 -0.9748 3.8337 4.3167 5.5878 8.3220 8.8429 10.2391 12.4855 k =-0.2754 0.0000 0.3205 band energies (ev): -6.4336 -1.6388 2.1521 3.2814 4.6676 8.9480 10.5027 10.7325 12.8100 k = 0.1377 0.7154 0.0458 band energies (ev): -5.0267 -3.4135 1.3010 2.2014 5.2123 8.7865 11.2416 12.1204 12.7815 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6754 -3.1209 2.0290 4.0759 4.9390 8.4118 9.8014 10.7913 12.6097 k = 0.5507 0.0000-0.2290 band energies (ev): -5.2610 -2.9508 1.3799 2.7714 3.4303 8.6077 11.5758 13.1188 13.2608 k = 0.0000 0.0000 0.4121 band energies (ev): -6.7024 -2.2164 4.7853 4.7853 5.7089 7.6673 7.6673 8.5296 14.4088 k = 0.4130 0.7154 0.1374 band energies (ev): -5.8364 -2.7276 1.4734 3.7589 5.1484 8.9560 9.0677 11.6666 14.1344 the Fermi energy is 6.9732 ev total energy = -25.49570743 Ry Harris-Foulkes estimate = -25.49578663 Ry estimated scf accuracy < 0.00023062 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3.4 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.6310 0.4537 4.6641 4.6641 5.4273 8.5396 9.3258 9.3258 13.7083 k =-0.1377-0.2385 0.2290 band energies (ev): -6.7084 -1.7847 3.1237 4.5530 6.9251 7.1102 8.3000 10.5135 12.8345 k = 0.2754 0.4769-0.0458 band energies (ev): -5.3061 -3.9166 3.6684 3.7663 5.2968 7.9772 8.8226 9.1864 14.3372 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0721 -0.9583 3.8493 4.3256 5.5952 8.3291 8.8585 10.2488 12.4869 k =-0.2754 0.0000 0.3205 band energies (ev): -6.4165 -1.6267 2.1641 3.2954 4.6696 8.9618 10.5175 10.7457 12.8109 k = 0.1377 0.7154 0.0458 band energies (ev): -5.0081 -3.3983 1.3094 2.2072 5.2195 8.7979 11.2534 12.1345 12.7860 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6594 -3.1043 2.0418 4.0789 4.9482 8.4171 9.8144 10.8046 12.6139 k = 0.5507 0.0000-0.2290 band energies (ev): -5.2439 -2.9324 1.3819 2.7851 3.4346 8.6184 11.5870 13.1255 13.2710 k = 0.0000 0.0000 0.4121 band energies (ev): -6.6837 -2.2121 4.8029 4.8029 5.7282 7.6753 7.6753 8.5310 14.4131 k = 0.4130 0.7154 0.1374 band energies (ev): -5.8161 -2.7206 1.4839 3.7742 5.1541 8.9706 9.0771 11.6818 14.1357 the Fermi energy is 6.9876 ev total energy = -25.49568509 Ry Harris-Foulkes estimate = -25.49571515 Ry estimated scf accuracy < 0.00006854 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.4 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.6185 0.4659 4.6776 4.6776 5.4362 8.5511 9.3362 9.3362 13.7095 k =-0.1377-0.2385 0.2290 band energies (ev): -6.6953 -1.7723 3.1316 4.5675 6.9360 7.1172 8.3059 10.5240 12.8384 k = 0.2754 0.4769-0.0458 band energies (ev): -5.2921 -3.9044 3.6751 3.7794 5.3040 7.9868 8.8283 9.1926 14.3384 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0597 -0.9438 3.8618 4.3340 5.6031 8.3363 8.8698 10.2581 12.4885 k =-0.2754 0.0000 0.3205 band energies (ev): -6.4027 -1.6147 2.1734 3.3066 4.6738 8.9716 10.5300 10.7572 12.8138 k = 0.1377 0.7154 0.0458 band energies (ev): -4.9932 -3.3850 1.3165 2.2132 5.2273 8.8078 11.2627 12.1464 12.7911 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6462 -3.0901 2.0517 4.0836 4.9571 8.4229 9.8256 10.8155 12.6176 k = 0.5507 0.0000-0.2290 band energies (ev): -5.2297 -2.9173 1.3857 2.7960 3.4400 8.6256 11.5978 13.1325 13.2814 k = 0.0000 0.0000 0.4121 band energies (ev): -6.6690 -2.2053 4.8168 4.8168 5.7417 7.6828 7.6828 8.5362 14.4160 k = 0.4130 0.7154 0.1374 band energies (ev): -5.8002 -2.7121 1.4921 3.7862 5.1603 8.9828 9.0862 11.6946 14.1374 the Fermi energy is 6.9984 ev total energy = -25.49568478 Ry Harris-Foulkes estimate = -25.49568972 Ry estimated scf accuracy < 0.00000837 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.5 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.6111 0.4730 4.6856 4.6856 5.4415 8.5579 9.3423 9.3423 13.7102 k =-0.1377-0.2385 0.2290 band energies (ev): -6.6875 -1.7650 3.1363 4.5762 6.9424 7.1213 8.3092 10.5301 12.8408 k = 0.2754 0.4769-0.0458 band energies (ev): -5.2837 -3.8972 3.6791 3.7872 5.3083 7.9925 8.8315 9.1963 14.3390 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0523 -0.9352 3.8692 4.3390 5.6077 8.3406 8.8766 10.2636 12.4894 k =-0.2754 0.0000 0.3205 band energies (ev): -6.3945 -1.6077 2.1790 3.3133 4.6763 8.9774 10.5375 10.7641 12.8154 k = 0.1377 0.7154 0.0458 band energies (ev): -4.9843 -3.3772 1.3207 2.2166 5.2318 8.8136 11.2682 12.1535 12.7941 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6384 -3.0817 2.0576 4.0864 4.9624 8.4263 9.8322 10.8220 12.6199 k = 0.5507 0.0000-0.2290 band energies (ev): -5.2213 -2.9084 1.3879 2.8025 3.4431 8.6300 11.6041 13.1365 13.2876 k = 0.0000 0.0000 0.4121 band energies (ev): -6.6603 -2.2014 4.8250 4.8250 5.7498 7.6872 7.6872 8.5391 14.4179 k = 0.4130 0.7154 0.1374 band energies (ev): -5.7908 -2.7072 1.4970 3.7933 5.1639 8.9900 9.0915 11.7022 14.1385 the Fermi energy is 7.0048 ev total energy = -25.49568754 Ry Harris-Foulkes estimate = -25.49568767 Ry estimated scf accuracy < 0.00000043 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.5 secs k = 0.0000 0.0000 0.1374 band energies (ev): -7.6117 0.4725 4.6849 4.6849 5.4411 8.5574 9.3418 9.3418 13.7102 k =-0.1377-0.2385 0.2290 band energies (ev): -6.6881 -1.7655 3.1359 4.5755 6.9419 7.1210 8.3090 10.5297 12.8406 k = 0.2754 0.4769-0.0458 band energies (ev): -5.2844 -3.8978 3.6788 3.7866 5.3080 7.9920 8.8313 9.1960 14.3390 k = 0.1377 0.2385 0.0458 band energies (ev): -7.0529 -0.9359 3.8686 4.3386 5.6074 8.3403 8.8760 10.2631 12.4893 k =-0.2754 0.0000 0.3205 band energies (ev): -6.3952 -1.6082 2.1786 3.3127 4.6762 8.9770 10.5369 10.7635 12.8154 k = 0.1377 0.7154 0.0458 band energies (ev): -4.9850 -3.3778 1.3204 2.2164 5.2315 8.8132 11.2677 12.1530 12.7939 k = 0.0000 0.4769 0.1374 band energies (ev): -5.6390 -3.0824 2.0571 4.0862 4.9620 8.4261 9.8317 10.8215 12.6198 k = 0.5507 0.0000-0.2290 band energies (ev): -5.2220 -2.9091 1.3878 2.8020 3.4429 8.6296 11.6036 13.1362 13.2871 k = 0.0000 0.0000 0.4121 band energies (ev): -6.6610 -2.2016 4.8244 4.8244 5.7491 7.6869 7.6869 8.5389 14.4178 k = 0.4130 0.7154 0.1374 band energies (ev): -5.7916 -2.7075 1.4967 3.7927 5.1636 8.9895 9.0911 11.7016 14.1385 the Fermi energy is 7.0043 ev total energy = -25.49568746 Ry Harris-Foulkes estimate = -25.49568755 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.1374 ( 531 PWs) bands (ev): -7.6125 0.4718 4.6841 4.6841 5.4406 8.5567 9.3412 9.3412 13.7101 k =-0.1377-0.2385 0.2290 ( 522 PWs) bands (ev): -6.6890 -1.7663 3.1355 4.5745 6.9412 7.1207 8.3087 10.5290 12.8404 k = 0.2754 0.4769-0.0458 ( 520 PWs) bands (ev): -5.2853 -3.8985 3.6785 3.7857 5.3076 7.9915 8.8310 9.1957 14.3390 k = 0.1377 0.2385 0.0458 ( 525 PWs) bands (ev): -7.0536 -0.9368 3.8678 4.3382 5.6070 8.3399 8.8753 10.2625 12.4893 k =-0.2754 0.0000 0.3205 ( 519 PWs) bands (ev): -6.3961 -1.6089 2.1780 3.3120 4.6760 8.9763 10.5361 10.7628 12.8153 k = 0.1377 0.7154 0.0458 ( 510 PWs) bands (ev): -4.9860 -3.3787 1.3200 2.2161 5.2311 8.8126 11.2671 12.1522 12.7936 k = 0.0000 0.4769 0.1374 ( 521 PWs) bands (ev): -5.6398 -3.0833 2.0565 4.0860 4.9615 8.4258 9.8310 10.8208 12.6196 k = 0.5507 0.0000-0.2290 ( 510 PWs) bands (ev): -5.2229 -2.9101 1.3876 2.8013 3.4427 8.6291 11.6029 13.1358 13.2865 k = 0.0000 0.0000 0.4121 ( 522 PWs) bands (ev): -6.6619 -2.2020 4.8234 4.8234 5.7482 7.6864 7.6864 8.5388 14.4177 k = 0.4130 0.7154 0.1374 ( 520 PWs) bands (ev): -5.7926 -2.7079 1.4961 3.7920 5.1633 8.9887 9.0906 11.7007 14.1384 the Fermi energy is 7.0036 ev ! total energy = -25.49568749 Ry Harris-Foulkes estimate = -25.49568749 Ry estimated scf accuracy < 8.1E-10 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00034665 atom 2 type 1 force = 0.00000000 -0.00000000 0.00034665 Total force = 0.000490 Total SCF correction = 0.000029 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -43.98 -0.00030370 0.00000000 0.00000000 -44.68 0.00 0.00 0.00000000 -0.00030370 -0.00000000 0.00 -44.68 -0.00 0.00000000 -0.00000000 -0.00028951 0.00 -0.00 -42.59 Entering Dynamics; it = 6 time = 0.03630 pico-seconds new lattice vectors (alat unit) : 0.601789355 -0.000000000 0.889265106 -0.300894484 0.521164820 0.889265115 -0.300894484 -0.521164820 0.889265115 new unit-cell volume = 288.2628 (a.u.)^3 new positions in cryst coord As 0.275471859 0.275471852 0.275471852 As -0.275471859 -0.275471852 -0.275471852 new positions in cart coord (alat unit) As 0.000000111 0.000000000 0.734902528 As -0.000000111 0.000000000 -0.734902528 Ekin = 0.00968100 Ry T = 994.0 K Etot = -25.48600649 new unit-cell volume = 288.26277 a.u.^3 ( 42.71613 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.601789355 -0.000000000 0.889265106 -0.300894484 0.521164820 0.889265115 -0.300894484 -0.521164820 0.889265115 ATOMIC_POSITIONS (crystal) As 0.275471859 0.275471852 0.275471852 As -0.275471859 -0.275471852 -0.275471852 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.64916, renormalised to 10.00000 total cpu time spent up to now is 3.7 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.2 total cpu time spent up to now is 3.8 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.4664 0.9969 4.9394 4.9394 5.9258 9.0347 9.8064 9.8064 14.1811 k =-0.1385-0.2398 0.2343 band energies (ev): -6.5164 -1.4382 3.5249 4.8673 7.3620 7.6238 8.7209 11.0995 13.3474 k = 0.2770 0.4797-0.0469 band energies (ev): -5.0889 -3.6600 4.0626 4.1159 5.7270 8.5089 9.2929 9.8512 15.0957 k = 0.1385 0.2398 0.0469 band energies (ev): -6.9024 -0.5747 4.1203 4.7839 6.0827 8.8916 9.3408 10.8020 13.0682 k =-0.2770 0.0000 0.3280 band energies (ev): -6.2031 -1.2224 2.4729 3.5319 5.0668 9.3979 11.0475 11.2503 13.3646 k = 0.1385 0.7195 0.0469 band energies (ev): -4.7525 -3.1172 1.5690 2.5531 5.6568 9.2594 11.7663 12.7480 13.4091 k = 0.0000 0.4797 0.1406 band energies (ev): -5.4534 -2.8119 2.3285 4.4762 5.4412 8.9762 10.3658 11.3361 13.1703 k = 0.5539 0.0000-0.2343 band energies (ev): -5.0057 -2.6149 1.7093 3.0194 3.8270 9.0975 12.1906 13.7704 13.9743 k = 0.0000 0.0000 0.4217 band energies (ev): -6.4559 -1.8262 5.0741 5.0741 6.1146 8.0448 8.0448 9.0358 15.0768 k = 0.4154 0.7195 0.1406 band energies (ev): -5.5587 -2.3817 1.7422 4.0373 5.5313 9.4545 9.4974 12.2126 14.7689 the Fermi energy is 7.4247 ev total energy = -25.49684745 Ry Harris-Foulkes estimate = -25.30507535 Ry estimated scf accuracy < 0.00061972 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3.9 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.3854 1.0994 5.0426 5.0426 5.9643 9.0982 9.8522 9.8522 14.0558 k =-0.1385-0.2398 0.2343 band energies (ev): -6.4238 -1.3416 3.5314 4.9835 7.3999 7.6430 8.7028 11.1559 13.2480 k = 0.2770 0.4797-0.0469 band energies (ev): -4.9786 -3.5760 4.1075 4.1519 5.7229 8.5434 9.2720 9.8379 14.9606 k = 0.1385 0.2398 0.0469 band energies (ev): -6.8205 -0.4432 4.2019 4.8065 6.1039 8.8974 9.3899 10.8397 12.9398 k =-0.2770 0.0000 0.3280 band energies (ev): -6.0986 -1.1282 2.4950 3.5912 5.0215 9.4099 11.1403 11.3234 13.2801 k = 0.1385 0.7195 0.0469 band energies (ev): -4.6246 -3.0122 1.5523 2.5250 5.6736 9.3049 11.7631 12.8286 13.3752 k = 0.0000 0.4797 0.1406 band energies (ev): -5.3571 -2.6929 2.3578 4.4353 5.4790 8.9535 10.4355 11.3835 13.0830 k = 0.5539 0.0000-0.2343 band energies (ev): -4.8903 -2.4826 1.6466 3.0724 3.7996 9.0576 12.2597 13.7428 14.0672 k = 0.0000 0.0000 0.4217 band energies (ev): -6.3383 -1.8197 5.1793 5.1793 6.1982 8.0458 8.0458 9.0119 14.9542 k = 0.4154 0.7195 0.1406 band energies (ev): -5.4194 -2.3472 1.7426 4.1085 5.5081 9.5343 9.5393 12.3032 14.6418 the Fermi energy is 7.4625 ev total energy = -25.49795324 Ry Harris-Foulkes estimate = -25.49818001 Ry estimated scf accuracy < 0.00056690 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.4120 1.0810 5.0126 5.0126 5.9469 9.0717 9.8303 9.8303 14.0557 k =-0.1385-0.2398 0.2343 band energies (ev): -6.4522 -1.3642 3.5164 4.9488 7.3744 7.6360 8.6970 11.1343 13.2393 k = 0.2770 0.4797-0.0469 band energies (ev): -5.0092 -3.5999 4.0971 4.1213 5.7108 8.5243 9.2665 9.8287 14.9589 k = 0.1385 0.2398 0.0469 band energies (ev): -6.8469 -0.4720 4.1740 4.7920 6.0923 8.8853 9.3612 10.8237 12.9373 k =-0.2770 0.0000 0.3280 band energies (ev): -6.1289 -1.1481 2.4729 3.5666 5.0204 9.3855 11.1136 11.3005 13.2800 k = 0.1385 0.7195 0.0469 band energies (ev): -4.6578 -3.0384 1.5380 2.5157 5.6622 9.2848 11.7434 12.8040 13.3662 k = 0.0000 0.4797 0.1406 band energies (ev): -5.3851 -2.7221 2.3345 4.4325 5.4634 8.9448 10.4119 11.3604 13.0761 k = 0.5539 0.0000-0.2343 band energies (ev): -4.9205 -2.5158 1.6454 3.0483 3.7931 9.0387 12.2409 13.7362 14.0443 k = 0.0000 0.0000 0.4217 band energies (ev): -6.3718 -1.8244 5.1476 5.1476 6.1614 8.0328 8.0328 9.0139 14.9456 k = 0.4154 0.7195 0.1406 band energies (ev): -5.4566 -2.3564 1.7237 4.0814 5.4991 9.5136 9.5186 12.2765 14.6402 the Fermi energy is 7.4371 ev total energy = -25.49793986 Ry Harris-Foulkes estimate = -25.49798289 Ry estimated scf accuracy < 0.00011450 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.0 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.4247 1.0685 4.9987 4.9988 5.9373 9.0600 9.8197 9.8197 14.0545 k =-0.1385-0.2398 0.2343 band energies (ev): -6.4655 -1.3770 3.5083 4.9338 7.3637 7.6283 8.6910 11.1233 13.2356 k = 0.2770 0.4797-0.0469 band energies (ev): -5.0235 -3.6123 4.0902 4.1079 5.7034 8.5146 9.2607 9.8220 14.9574 k = 0.1385 0.2398 0.0469 band energies (ev): -6.8596 -0.4870 4.1613 4.7834 6.0841 8.8774 9.3498 10.8141 12.9354 k =-0.2770 0.0000 0.3280 band energies (ev): -6.1430 -1.1604 2.4632 3.5551 5.0161 9.3759 11.1004 11.2886 13.2769 k = 0.1385 0.7195 0.0469 band energies (ev): -4.6732 -3.0520 1.5308 2.5097 5.6541 9.2745 11.7350 12.7916 13.3598 k = 0.0000 0.4797 0.1406 band energies (ev): -5.3985 -2.7366 2.3244 4.4278 5.4540 8.9386 10.4001 11.3496 13.0721 k = 0.5539 0.0000-0.2343 band energies (ev): -4.9350 -2.5313 1.6417 3.0371 3.7875 9.0318 12.2297 13.7303 14.0313 k = 0.0000 0.0000 0.4217 band energies (ev): -6.3868 -1.8314 5.1334 5.1334 6.1474 8.0253 8.0253 9.0090 14.9427 k = 0.4154 0.7195 0.1406 band energies (ev): -5.4729 -2.3650 1.7153 4.0691 5.4929 9.5010 9.5092 12.2635 14.6385 the Fermi energy is 7.4264 ev total energy = -25.49793038 Ry Harris-Foulkes estimate = -25.49794575 Ry estimated scf accuracy < 0.00002620 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4.1 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.4369 1.0565 4.9853 4.9853 5.9282 9.0488 9.8095 9.8095 14.0535 k =-0.1385-0.2398 0.2343 band energies (ev): -6.4784 -1.3892 3.5005 4.9191 7.3533 7.6213 8.6855 11.1128 13.2320 k = 0.2770 0.4797-0.0469 band energies (ev): -5.0374 -3.6243 4.0836 4.0948 5.6964 8.5052 9.2553 9.8157 14.9561 k = 0.1385 0.2398 0.0469 band energies (ev): -6.8718 -0.5015 4.1489 4.7752 6.0764 8.8700 9.3387 10.8050 12.9337 k =-0.2770 0.0000 0.3280 band energies (ev): -6.1566 -1.1723 2.4539 3.5440 5.0123 9.3666 11.0878 11.2772 13.2740 k = 0.1385 0.7195 0.0469 band energies (ev): -4.6881 -3.0651 1.5239 2.5040 5.6465 9.2646 11.7268 12.7797 13.3539 k = 0.0000 0.4797 0.1406 band energies (ev): -5.4115 -2.7506 2.3146 4.4234 5.4451 8.9327 10.3887 11.3392 13.0683 k = 0.5539 0.0000-0.2343 band energies (ev): -4.9490 -2.5464 1.6383 3.0263 3.7823 9.0250 12.2189 13.7248 14.0189 k = 0.0000 0.0000 0.4217 band energies (ev): -6.4014 -1.8378 5.1195 5.1195 6.1338 8.0181 8.0181 9.0047 14.9397 k = 0.4154 0.7195 0.1406 band energies (ev): -5.4887 -2.3731 1.7072 4.0572 5.4870 9.4888 9.5002 12.2510 14.6369 the Fermi energy is 7.4159 ev total energy = -25.49793823 Ry Harris-Foulkes estimate = -25.49793843 Ry estimated scf accuracy < 0.00000095 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 4.1 secs k = 0.0000-0.0000 0.1406 band energies (ev): -7.4364 1.0570 4.9859 4.9859 5.9285 9.0492 9.8100 9.8100 14.0535 k =-0.1385-0.2398 0.2343 band energies (ev): -6.4779 -1.3887 3.5008 4.9197 7.3537 7.6215 8.6857 11.1132 13.2321 k = 0.2770 0.4797-0.0469 band energies (ev): -5.0368 -3.6238 4.0839 4.0954 5.6966 8.5055 9.2555 9.8159 14.9561 k = 0.1385 0.2398 0.0469 band energies (ev): -6.8713 -0.5009 4.1494 4.7755 6.0766 8.8703 9.3391 10.8054 12.9337 k =-0.2770 0.0000 0.3280 band energies (ev): -6.1561 -1.1718 2.4543 3.5445 5.0124 9.3670 11.0883 11.2777 13.2741 k = 0.1385 0.7195 0.0469 band energies (ev): -4.6875 -3.0646 1.5242 2.5042 5.6468 9.2650 11.7271 12.7802 13.3541 k = 0.0000 0.4797 0.1406 band energies (ev): -5.4110 -2.7500 2.3150 4.4236 5.4454 8.9329 10.3892 11.3396 13.0684 k = 0.5539 0.0000-0.2343 band energies (ev): -4.9485 -2.5458 1.6384 3.0268 3.7824 9.0253 12.2194 13.7250 14.0194 k = 0.0000 0.0000 0.4217 band energies (ev): -6.4008 -1.8375 5.1201 5.1201 6.1343 8.0184 8.0184 9.0047 14.9397 k = 0.4154 0.7195 0.1406 band energies (ev): -5.4881 -2.3728 1.7075 4.0577 5.4872 9.4893 9.5006 12.2515 14.6369 the Fermi energy is 7.4164 ev total energy = -25.49793797 Ry Harris-Foulkes estimate = -25.49793825 Ry estimated scf accuracy < 0.00000050 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs End of self-consistent calculation k = 0.0000-0.0000 0.1406 ( 531 PWs) bands (ev): -7.4350 1.0583 4.9875 4.9875 5.9294 9.0505 9.8112 9.8112 14.0536 k =-0.1385-0.2398 0.2343 ( 522 PWs) bands (ev): -6.4764 -1.3873 3.5017 4.9215 7.3549 7.6221 8.6863 11.1145 13.2324 k = 0.2770 0.4797-0.0469 ( 520 PWs) bands (ev): -5.0352 -3.6224 4.0845 4.0969 5.6973 8.5065 9.2561 9.8166 14.9562 k = 0.1385 0.2398 0.0469 ( 525 PWs) bands (ev): -6.8699 -0.4992 4.1509 4.7763 6.0774 8.8711 9.3404 10.8065 12.9339 k =-0.2770 0.0000 0.3280 ( 519 PWs) bands (ev): -6.1544 -1.1704 2.4553 3.5458 5.0126 9.3681 11.0897 11.2791 13.2743 k = 0.1385 0.7195 0.0469 ( 510 PWs) bands (ev): -4.6857 -3.0630 1.5249 2.5047 5.6475 9.2662 11.7281 12.7816 13.3547 k = 0.0000 0.4797 0.1406 ( 521 PWs) bands (ev): -5.4095 -2.7484 2.3161 4.4239 5.4463 8.9335 10.3905 11.3409 13.0688 k = 0.5539 0.0000-0.2343 ( 510 PWs) bands (ev): -4.9468 -2.5440 1.6386 3.0281 3.7829 9.0261 12.2207 13.7255 14.0208 k = 0.0000 0.0000 0.4217 ( 522 PWs) bands (ev): -6.3990 -1.8369 5.1218 5.1218 6.1359 8.0192 8.0192 9.0050 14.9399 k = 0.4154 0.7195 0.1406 ( 520 PWs) bands (ev): -5.4862 -2.3720 1.7084 4.0591 5.4878 9.4907 9.5017 12.2530 14.6370 the Fermi energy is 7.4176 ev ! total energy = -25.49793805 Ry Harris-Foulkes estimate = -25.49793805 Ry estimated scf accuracy < 1.3E-09 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00759697 atom 2 type 1 force = 0.00000000 0.00000000 0.00759697 Total force = 0.010744 Total SCF correction = 0.000033 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -23.49 -0.00017615 0.00000000 0.00000000 -25.91 0.00 0.00 -0.00000000 -0.00017615 0.00000000 -0.00 -25.91 0.00 0.00000000 0.00000000 -0.00012670 0.00 0.00 -18.64 Entering Dynamics; it = 7 time = 0.04356 pico-seconds new lattice vectors (alat unit) : 0.596989429 -0.000000000 0.887961191 -0.298494520 0.517007962 0.887961199 -0.298494520 -0.517007962 0.887961199 new unit-cell volume = 283.2667 (a.u.)^3 new positions in cryst coord As 0.275290955 0.275290948 0.275290948 As -0.275290955 -0.275290948 -0.275290948 new positions in cart coord (alat unit) As 0.000000111 0.000000000 0.733343046 As -0.000000111 0.000000000 -0.733343046 Ekin = 0.00114945 Ry T = 835.0 K Etot = -25.49678860 new unit-cell volume = 283.26673 a.u.^3 ( 41.97580 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.596989429 -0.000000000 0.887961191 -0.298494520 0.517007962 0.887961199 -0.298494520 -0.517007962 0.887961199 ATOMIC_POSITIONS (crystal) As 0.275290955 0.275290948 0.275290948 As -0.275290955 -0.275290948 -0.275290948 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.82363, renormalised to 10.00000 total cpu time spent up to now is 4.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.7 total cpu time spent up to now is 4.4 secs k = 0.0000-0.0000 0.1408 band energies (ev): -7.3761 1.2930 5.1792 5.1792 6.1349 9.2996 10.0627 10.0627 14.3635 k =-0.1396-0.2418 0.2346 band energies (ev): -6.4040 -1.2022 3.6354 5.0907 7.6324 7.8774 8.9431 11.3840 13.5333 k = 0.2792 0.4836-0.0469 band energies (ev): -4.9314 -3.4907 4.2372 4.2576 5.9320 8.7659 9.5038 10.0312 15.2132 k = 0.1396 0.2418 0.0469 band energies (ev): -6.7980 -0.2937 4.3258 4.9472 6.2611 9.1160 9.5944 11.0643 13.2245 k =-0.2792 0.0000 0.3285 band energies (ev): -6.0813 -0.9830 2.5939 3.7230 5.2244 9.6363 11.4058 11.5620 13.5987 k = 0.1396 0.7253 0.0469 band energies (ev): -4.5836 -2.9115 1.6650 2.6476 5.8467 9.5515 12.0202 13.0707 13.6353 k = 0.0000 0.4836 0.1408 band energies (ev): -5.3111 -2.5952 2.4522 4.6183 5.6107 9.1694 10.6763 11.6232 13.3526 k = 0.5584 0.0000-0.2346 band energies (ev): -4.8406 -2.4020 1.7994 3.1942 3.9501 9.2590 12.4959 14.0441 14.3250 k = 0.0000 0.0000 0.4223 band energies (ev): -6.3418 -1.6848 5.3149 5.3149 6.4457 8.2725 8.2725 9.3266 15.2572 k = 0.4188 0.7253 0.1408 band energies (ev): -5.4154 -2.2065 1.8496 4.2354 5.7361 9.7706 9.8019 12.5658 14.9398 the Fermi energy is 7.6951 ev total energy = -25.49828297 Ry Harris-Foulkes estimate = -25.40005836 Ry estimated scf accuracy < 0.00019031 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 4.5 secs k = 0.0000-0.0000 0.1408 band energies (ev): -7.3337 1.3411 5.2344 5.2344 6.1560 9.3340 10.0875 10.0875 14.2997 k =-0.1396-0.2418 0.2346 band energies (ev): -6.3555 -1.1539 3.6384 5.1534 7.6525 7.8868 8.9317 11.4122 13.4862 k = 0.2792 0.4836-0.0469 band energies (ev): -4.8736 -3.4479 4.2316 4.3061 5.9300 8.7840 9.4907 10.0220 15.1433 k = 0.1396 0.2418 0.0469 band energies (ev): -6.7552 -0.2263 4.3698 4.9577 6.2710 9.1166 9.6213 11.0823 13.1605 k =-0.2792 0.0000 0.3285 band energies (ev): -6.0265 -0.9375 2.6082 3.7552 5.1990 9.6408 11.4570 11.6002 13.5574 k = 0.1396 0.7253 0.0469 band energies (ev): -4.5165 -2.8577 1.6573 2.6323 5.8541 9.5751 12.0176 13.1109 13.6208 k = 0.0000 0.4836 0.1408 band energies (ev): -5.2609 -2.5337 2.4695 4.5947 5.6294 9.1553 10.7114 11.6496 13.3107 k = 0.5584 0.0000-0.2346 band energies (ev): -4.7802 -2.3330 1.7652 3.2233 3.9351 9.2390 12.5299 14.0262 14.3752 k = 0.0000 0.0000 0.4223 band energies (ev): -6.2797 -1.6864 5.3715 5.3715 6.4935 8.2732 8.2732 9.3109 15.1990 k = 0.4188 0.7253 0.1408 band energies (ev): -5.3416 -2.1934 1.8523 4.2741 5.7241 9.7893 9.8462 12.6134 14.8761 the Fermi energy is 7.7152 ev total energy = -25.49857725 Ry Harris-Foulkes estimate = -25.49864174 Ry estimated scf accuracy < 0.00015415 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4.5 secs k = 0.0000-0.0000 0.1408 band energies (ev): -7.3477 1.3327 5.2184 5.2184 6.1471 9.3196 10.0759 10.0759 14.3001 k =-0.1396-0.2418 0.2346 band energies (ev): -6.3704 -1.1652 3.6309 5.1347 7.6392 7.8838 8.9295 11.4012 13.4814 k = 0.2792 0.4836-0.0469 band energies (ev): -4.8898 -3.4602 4.2268 4.2896 5.9241 8.7742 9.4887 10.0180 15.1429 k = 0.1396 0.2418 0.0469 band energies (ev): -6.7691 -0.2412 4.3549 4.9508 6.2655 9.1110 9.6058 11.0744 13.1594 k =-0.2792 0.0000 0.3285 band energies (ev): -6.0426 -0.9471 2.5962 3.7422 5.1995 9.6279 11.4428 11.5883 13.5579 k = 0.1396 0.7253 0.0469 band energies (ev): -4.5341 -2.8712 1.6499 2.6280 5.8489 9.5648 12.0072 13.0982 13.6164 k = 0.0000 0.4836 0.1408 band energies (ev): -5.2756 -2.5489 2.4570 4.5943 5.6217 9.1516 10.6995 11.6370 13.3072 k = 0.5584 0.0000-0.2346 band energies (ev): -4.7962 -2.3506 1.7655 3.2105 3.9324 9.2288 12.5206 14.0236 14.3637 k = 0.0000 0.0000 0.4223 band energies (ev): -6.2976 -1.6875 5.3545 5.3545 6.4732 8.2667 8.2667 9.3134 15.1943 k = 0.4188 0.7253 0.1408 band energies (ev): -5.3615 -2.1969 1.8421 4.2596 5.7199 9.7815 9.8328 12.5993 14.8757 the Fermi energy is 7.7018 ev total energy = -25.49857749 Ry Harris-Foulkes estimate = -25.49858675 Ry estimated scf accuracy < 0.00002667 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4.6 secs k = 0.0000-0.0000 0.1408 band energies (ev): -7.3532 1.3275 5.2124 5.2124 6.1430 9.3145 10.0714 10.0714 14.2996 k =-0.1396-0.2418 0.2346 band energies (ev): -6.3762 -1.1707 3.6275 5.1282 7.6347 7.8806 8.9270 11.3966 13.4797 k = 0.2792 0.4836-0.0469 band energies (ev): -4.8959 -3.4655 4.2239 4.2839 5.9210 8.7700 9.4863 10.0152 15.1424 k = 0.1396 0.2418 0.0469 band energies (ev): -6.7745 -0.2476 4.3495 4.9472 6.2621 9.1078 9.6009 11.0704 13.1586 k =-0.2792 0.0000 0.3285 band energies (ev): -6.0486 -0.9522 2.5920 3.7372 5.1978 9.6240 11.4370 11.5832 13.5566 k = 0.1396 0.7253 0.0469 band energies (ev): -4.5407 -2.8770 1.6469 2.6255 5.8455 9.5604 12.0037 13.0930 13.6136 k = 0.0000 0.4836 0.1408 band energies (ev): -5.2814 -2.5551 2.4527 4.5924 5.6178 9.1490 10.6945 11.6323 13.3055 k = 0.5584 0.0000-0.2346 band energies (ev): -4.8024 -2.3573 1.7641 3.2057 3.9301 9.2259 12.5159 14.0212 14.3582 k = 0.0000 0.0000 0.4223 band energies (ev): -6.3041 -1.6902 5.3484 5.3484 6.4670 8.2635 8.2635 9.3115 15.1930 k = 0.4188 0.7253 0.1408 band energies (ev): -5.3686 -2.2004 1.8385 4.2544 5.7173 9.7775 9.8274 12.5937 14.8751 the Fermi energy is 7.6973 ev total energy = -25.49857458 Ry Harris-Foulkes estimate = -25.49857875 Ry estimated scf accuracy < 0.00000753 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 2.7 total cpu time spent up to now is 4.7 secs End of self-consistent calculation k = 0.0000-0.0000 0.1408 ( 531 PWs) bands (ev): -7.3588 1.3222 5.2062 5.2062 6.1388 9.3093 10.0667 10.0667 14.2992 k =-0.1396-0.2418 0.2346 ( 522 PWs) bands (ev): -6.3821 -1.1762 3.6240 5.1214 7.6299 7.8773 8.9246 11.3918 13.4780 k = 0.2792 0.4836-0.0469 ( 520 PWs) bands (ev): -4.9023 -3.4709 4.2210 4.2778 5.9178 8.7657 9.4839 10.0124 15.1419 k = 0.1396 0.2418 0.0469 ( 525 PWs) bands (ev): -6.7802 -0.2543 4.3437 4.9435 6.2586 9.1045 9.5958 11.0663 13.1578 k =-0.2792 0.0000 0.3285 ( 519 PWs) bands (ev): -6.0549 -0.9576 2.5877 3.7321 5.1961 9.6198 11.4310 11.5780 13.5553 k = 0.1396 0.7253 0.0469 ( 510 PWs) bands (ev): -4.5476 -2.8830 1.6437 2.6230 5.8421 9.5559 12.0000 13.0876 13.6109 k = 0.0000 0.4836 0.1408 ( 521 PWs) bands (ev): -5.2874 -2.5616 2.4482 4.5905 5.6137 9.1465 10.6894 11.6274 13.3037 k = 0.5584 0.0000-0.2346 ( 510 PWs) bands (ev): -4.8089 -2.3643 1.7627 3.2007 3.9278 9.2229 12.5110 14.0188 14.3524 k = 0.0000 0.0000 0.4223 ( 522 PWs) bands (ev): -6.3108 -1.6930 5.3420 5.3420 6.4606 8.2602 8.2602 9.3097 15.1917 k = 0.4188 0.7253 0.1408 ( 520 PWs) bands (ev): -5.3759 -2.2039 1.8347 4.2488 5.7147 9.7734 9.8218 12.5879 14.8745 the Fermi energy is 7.6926 ev ! total energy = -25.49857642 Ry Harris-Foulkes estimate = -25.49857643 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01021286 atom 2 type 1 force = 0.00000000 -0.00000000 0.01021286 Total force = 0.014443 Total SCF correction = 0.000076 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -9.45 -0.00005562 -0.00000000 0.00000000 -8.18 -0.00 0.00 0.00000000 -0.00005562 0.00000000 0.00 -8.18 0.00 0.00000000 0.00000000 -0.00008156 0.00 0.00 -12.00 Entering Dynamics; it = 8 time = 0.05082 pico-seconds new lattice vectors (alat unit) : 0.591712653 -0.000000000 0.885832763 -0.295856131 0.512438140 0.885832771 -0.295856131 -0.512438140 0.885832771 new unit-cell volume = 277.6142 (a.u.)^3 new positions in cryst coord As 0.274928740 0.274928733 0.274928733 As -0.274928740 -0.274928733 -0.274928733 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.730622648 As -0.000000112 0.000000000 -0.730622648 Ekin = 0.00183347 Ry T = 724.9 K Etot = -25.49674295 new unit-cell volume = 277.61425 a.u.^3 ( 41.13819 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.591712653 -0.000000000 0.885832763 -0.295856131 0.512438140 0.885832771 -0.295856131 -0.512438140 0.885832771 ATOMIC_POSITIONS (crystal) As 0.274928740 0.274928733 0.274928733 As -0.274928740 -0.274928733 -0.274928733 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.79640, renormalised to 10.00000 total cpu time spent up to now is 4.8 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.8 total cpu time spent up to now is 4.9 secs k = 0.0000-0.0000 0.1411 band energies (ev): -7.2809 1.5936 5.4391 5.4391 6.3861 9.6147 10.3665 10.3665 14.6529 k =-0.1408-0.2439 0.2352 band energies (ev): -6.2877 -0.9584 3.7889 5.3356 7.9547 8.1791 9.2136 11.7081 13.8361 k = 0.2817 0.4879-0.0470 band energies (ev): -4.7715 -3.3127 4.4069 4.4797 6.1920 9.0765 9.7640 10.2629 15.4457 k = 0.1408 0.2439 0.0470 band energies (ev): -6.6880 -0.0093 4.5577 5.1483 6.4811 9.3836 9.9068 11.3674 13.4959 k =-0.2817 0.0000 0.3293 band energies (ev): -5.9580 -0.7381 2.7598 3.9454 5.4386 9.9416 11.8041 11.9106 13.9222 k = 0.1408 0.7318 0.0470 band energies (ev): -4.4163 -2.7010 1.8117 2.7931 6.0786 9.8853 12.3467 13.4310 13.9363 k = 0.0000 0.4879 0.1411 band energies (ev): -5.1643 -2.3758 2.6176 4.8156 5.8171 9.4150 11.0215 11.9675 13.6376 k = 0.5633 0.0000-0.2352 band energies (ev): -4.6752 -2.1884 1.9479 3.4018 4.1230 9.5080 12.8317 14.3804 14.7049 k = 0.0000 0.0000 0.4233 band energies (ev): -6.2290 -1.5218 5.5783 5.5783 6.8310 8.5516 8.5516 9.6804 15.5639 k = 0.4225 0.7318 0.1411 band energies (ev): -5.2765 -2.0164 2.0071 4.4641 6.0009 10.0826 10.1906 12.9598 15.2251 the Fermi energy is 8.0174 ev total energy = -25.49832741 Ry Harris-Foulkes estimate = -25.38301822 Ry estimated scf accuracy < 0.00024105 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5.0 secs k = 0.0000-0.0000 0.1411 band energies (ev): -7.2356 1.6416 5.5000 5.5000 6.4094 9.6526 10.3920 10.3921 14.5781 k =-0.1408-0.2439 0.2352 band energies (ev): -6.2355 -0.9077 3.7891 5.4054 7.9729 8.1894 9.1967 11.7358 13.7832 k = 0.2817 0.4879-0.0470 band energies (ev): -4.7085 -3.2678 4.3970 4.5330 6.1873 9.0945 9.7450 10.2482 15.3627 k = 0.1408 0.2439 0.0470 band energies (ev): -6.6424 0.0640 4.6057 5.1566 6.4896 9.3795 9.9341 11.3837 13.4218 k =-0.2817 0.0000 0.3293 band energies (ev): -5.8986 -0.6920 2.7757 3.9799 5.4060 9.9406 11.8627 11.9515 13.8752 k = 0.1408 0.7318 0.0470 band energies (ev): -4.3424 -2.6432 1.8004 2.7723 6.0837 9.9090 12.3392 13.4718 13.9201 k = 0.0000 0.4879 0.1411 band energies (ev): -5.1103 -2.3088 2.6353 4.7847 5.8352 9.3943 11.0566 11.9972 13.5892 k = 0.5633 0.0000-0.2352 band energies (ev): -4.6093 -2.1126 1.9049 3.4328 4.1033 9.4809 12.8662 14.3565 14.7596 k = 0.0000 0.0000 0.4233 band energies (ev): -6.1610 -1.5298 5.6410 5.6410 6.8856 8.5495 8.5495 9.6588 15.4974 k = 0.4225 0.7318 0.1411 band energies (ev): -5.1948 -2.0081 2.0091 4.5060 5.9849 10.1012 10.2385 13.0121 15.1504 the Fermi energy is 8.0355 ev total energy = -25.49870513 Ry Harris-Foulkes estimate = -25.49879485 Ry estimated scf accuracy < 0.00021533 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5.0 secs k = 0.0000-0.0000 0.1411 band energies (ev): -7.2513 1.6335 5.4818 5.4818 6.3998 9.6358 10.3789 10.3789 14.5790 k =-0.1408-0.2439 0.2352 band energies (ev): -6.2524 -0.9199 3.7809 5.3838 7.9584 8.1862 9.1951 11.7240 13.7772 k = 0.2817 0.4879-0.0470 band energies (ev): -4.7268 -3.2814 4.3923 4.5140 6.1812 9.0835 9.7437 10.2444 15.3629 k = 0.1408 0.2439 0.0470 band energies (ev): -6.6579 0.0474 4.5887 5.1495 6.4841 9.3739 9.9162 11.3754 13.4210 k =-0.2817 0.0000 0.3293 band energies (ev): -5.9168 -0.7017 2.7617 3.9650 5.4076 9.9262 11.8463 11.9382 13.8763 k = 0.1408 0.7318 0.0470 band energies (ev): -4.3626 -2.6582 1.7921 2.7680 6.0785 9.8978 12.3275 13.4579 13.9153 k = 0.0000 0.4879 0.1411 band energies (ev): -5.1269 -2.3259 2.6209 4.7853 5.8271 9.3909 11.0439 11.9822 13.5853 k = 0.5633 0.0000-0.2352 band energies (ev): -4.6273 -2.1327 1.9064 3.4181 4.1010 9.4692 12.8564 14.3544 14.7472 k = 0.0000 0.0000 0.4233 band energies (ev): -6.1815 -1.5295 5.6216 5.6216 6.8619 8.5425 8.5425 9.6631 15.4916 k = 0.4225 0.7318 0.1411 band energies (ev): -5.2178 -2.0105 1.9974 4.4894 5.9807 10.0928 10.2235 12.9959 15.1504 the Fermi energy is 8.0211 ev total energy = -25.49870766 Ry Harris-Foulkes estimate = -25.49871944 Ry estimated scf accuracy < 0.00003584 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 5.1 secs k = 0.0000-0.0000 0.1411 band energies (ev): -7.2572 1.6279 5.4753 5.4753 6.3951 9.6302 10.3740 10.3740 14.5784 k =-0.1408-0.2439 0.2352 band energies (ev): -6.2586 -0.9257 3.7772 5.3767 7.9537 8.1824 9.1924 11.7190 13.7753 k = 0.2817 0.4879-0.0470 band energies (ev): -4.7335 -3.2871 4.3892 4.5078 6.1777 9.0790 9.7411 10.2414 15.3624 k = 0.1408 0.2439 0.0470 band energies (ev): -6.6638 0.0405 4.5827 5.1456 6.4803 9.3704 9.9110 11.3711 13.4201 k =-0.2817 0.0000 0.3293 band energies (ev): -5.9233 -0.7073 2.7571 3.9597 5.4057 9.9222 11.8399 11.9327 13.8747 k = 0.1408 0.7318 0.0470 band energies (ev): -4.3697 -2.6645 1.7889 2.7653 6.0748 9.8931 12.3238 13.4523 13.9121 k = 0.0000 0.4879 0.1411 band energies (ev): -5.1331 -2.3326 2.6162 4.7832 5.8228 9.3882 11.0386 11.9770 13.5834 k = 0.5633 0.0000-0.2352 band energies (ev): -4.6341 -2.1400 1.9048 3.4129 4.0984 9.4663 12.8513 14.3517 14.7411 k = 0.0000 0.0000 0.4233 band energies (ev): -6.1884 -1.5325 5.6149 5.6149 6.8552 8.5390 8.5390 9.6609 15.4903 k = 0.4225 0.7318 0.1411 band energies (ev): -5.2254 -2.0142 1.9934 4.4837 5.9778 10.0884 10.2176 12.9898 15.1497 the Fermi energy is 8.0164 ev total energy = -25.49870296 Ry Harris-Foulkes estimate = -25.49870920 Ry estimated scf accuracy < 0.00001123 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.7 total cpu time spent up to now is 5.1 secs End of self-consistent calculation k = 0.0000-0.0000 0.1411 ( 531 PWs) bands (ev): -7.2640 1.6217 5.4677 5.4677 6.3900 9.6238 10.3683 10.3683 14.5780 k =-0.1408-0.2439 0.2352 ( 522 PWs) bands (ev): -6.2658 -0.9324 3.7731 5.3684 7.9481 8.1784 9.1896 11.7134 13.7731 k = 0.2817 0.4879-0.0470 ( 520 PWs) bands (ev): -4.7413 -3.2936 4.3857 4.5004 6.1740 9.0738 9.7383 10.2382 15.3620 k = 0.1408 0.2439 0.0470 ( 525 PWs) bands (ev): -6.6706 0.0324 4.5757 5.1413 6.4761 9.3666 9.9048 11.3662 13.4192 k =-0.2817 0.0000 0.3293 ( 519 PWs) bands (ev): -5.9309 -0.7135 2.7516 3.9535 5.4039 9.9174 11.8325 11.9263 13.8731 k = 0.1408 0.7318 0.0470 ( 510 PWs) bands (ev): -4.3781 -2.6717 1.7851 2.7624 6.0707 9.8877 12.3194 13.4459 13.9087 k = 0.0000 0.4879 0.1411 ( 521 PWs) bands (ev): -5.1403 -2.3404 2.6107 4.7811 5.8180 9.3853 11.0325 11.9710 13.5812 k = 0.5633 0.0000-0.2352 ( 510 PWs) bands (ev): -4.6419 -2.1485 1.9033 3.4069 4.0957 9.4627 12.8455 14.3489 14.7342 k = 0.0000 0.0000 0.4233 ( 522 PWs) bands (ev): -6.1966 -1.5356 5.6070 5.6070 6.8472 8.5351 8.5351 9.6588 15.4887 k = 0.4225 0.7318 0.1411 ( 520 PWs) bands (ev): -5.2344 -2.0181 1.9887 4.4770 5.9747 10.0835 10.2109 12.9827 15.1491 the Fermi energy is 8.0108 ev ! total energy = -25.49870559 Ry Harris-Foulkes estimate = -25.49870562 Ry estimated scf accuracy < 0.00000007 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.01269629 atom 2 type 1 force = 0.00000000 0.00000000 0.01269629 Total force = 0.017955 Total SCF correction = 0.000109 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 6.88 0.00008346 0.00000000 -0.00000000 12.28 0.00 -0.00 -0.00000000 0.00008346 0.00000000 -0.00 12.28 0.00 -0.00000000 -0.00000000 -0.00002668 -0.00 -0.00 -3.93 Entering Dynamics; it = 9 time = 0.05808 pico-seconds new lattice vectors (alat unit) : 0.594560248 -0.000000000 0.883476176 -0.297279929 0.514904229 0.883476183 -0.297279929 -0.514904229 0.883476183 new unit-cell volume = 279.5470 (a.u.)^3 new positions in cryst coord As 0.274339437 0.274339429 0.274339429 As -0.274339437 -0.274339429 -0.274339429 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.727117059 As -0.000000112 0.000000000 -0.727117059 Ekin = 0.00197545 Ry T = 643.0 K Etot = -25.49673014 new unit-cell volume = 279.54703 a.u.^3 ( 41.42460 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.594560248 -0.000000000 0.883476176 -0.297279929 0.514904229 0.883476183 -0.297279929 -0.514904229 0.883476183 ATOMIC_POSITIONS (crystal) As 0.274339437 0.274339429 0.274339429 As -0.274339437 -0.274339429 -0.274339429 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.06914, renormalised to 10.00000 total cpu time spent up to now is 5.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 5.4 secs k = 0.0000-0.0000 0.1415 band energies (ev): -7.2622 1.5241 5.4008 5.4008 6.3022 9.5741 10.2746 10.2746 14.4094 k =-0.1402-0.2428 0.2358 band energies (ev): -6.2666 -1.0157 3.7495 5.3480 7.8267 8.0667 9.0214 11.6023 13.6559 k = 0.2803 0.4855-0.0472 band energies (ev): -4.7587 -3.3421 4.3474 4.4743 6.0650 8.9893 9.5854 10.1549 15.2868 k = 0.1402 0.2428 0.0472 band energies (ev): -6.6789 -0.0468 4.5220 5.0880 6.4246 9.2478 9.8397 11.2467 13.2790 k =-0.2803 0.0000 0.3301 band energies (ev): -5.9247 -0.7968 2.7273 3.8853 5.2765 9.8460 11.6874 11.8008 13.6776 k = 0.1402 0.7283 0.0472 band energies (ev): -4.3827 -2.7300 1.7338 2.7100 5.9915 9.7415 12.2108 13.3518 13.7814 k = 0.0000 0.4855 0.1415 band energies (ev): -5.1609 -2.3909 2.5872 4.6810 5.7914 9.2609 10.9089 11.8707 13.4648 k = 0.5606-0.0000-0.2358 band energies (ev): -4.6609 -2.1718 1.8122 3.3477 4.0154 9.4202 12.7199 14.1669 14.6081 k = 0.0000 0.0000 0.4245 band energies (ev): -6.1675 -1.6230 5.5482 5.5482 6.7190 8.3946 8.3946 9.4815 15.3761 k = 0.4205 0.7283 0.1415 band energies (ev): -5.2028 -2.1193 1.9478 4.4222 5.8388 9.9343 10.0864 12.8628 15.0080 the Fermi energy is 7.8894 ev total energy = -25.49901709 Ry Harris-Foulkes estimate = -25.53840213 Ry estimated scf accuracy < 0.00003743 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 5.5 secs k = 0.0000-0.0000 0.1415 band energies (ev): -7.2784 1.5018 5.3796 5.3796 6.2922 9.5619 10.2648 10.2648 14.4333 k =-0.1402-0.2428 0.2358 band energies (ev): -6.2850 -1.0363 3.7475 5.3246 7.8210 8.0584 9.0231 11.5910 13.6746 k = 0.2803 0.4855-0.0472 band energies (ev): -4.7807 -3.3594 4.3478 4.4565 6.0643 8.9818 9.5874 10.1559 15.3135 k = 0.1402 0.2428 0.0472 band energies (ev): -6.6953 -0.0743 4.5054 5.0824 6.4180 9.2453 9.8323 11.2380 13.3035 k =-0.2803 0.0000 0.3301 band energies (ev): -5.9454 -0.8170 2.7220 3.8732 5.2831 9.8481 11.6662 11.7848 13.6899 k = 0.1402 0.7283 0.0472 band energies (ev): -4.4084 -2.7518 1.7370 2.7145 5.9859 9.7316 12.2145 13.3358 13.7833 k = 0.0000 0.4855 0.1415 band energies (ev): -5.1803 -2.4153 2.5816 4.6874 5.7819 9.2645 10.8946 11.8606 13.4802 k = 0.5606-0.0000-0.2358 band energies (ev): -4.6843 -2.1986 1.8229 3.3369 4.0187 9.4317 12.7042 14.1712 14.5851 k = 0.0000 0.0000 0.4245 band energies (ev): -6.1906 -1.6266 5.5269 5.5269 6.7037 8.3931 8.3931 9.4830 15.3995 k = 0.4205 0.7283 0.1415 band energies (ev): -5.2303 -2.1277 1.9472 4.4080 5.8417 9.9248 10.0689 12.8439 15.0321 the Fermi energy is 7.8837 ev total energy = -25.49906083 Ry Harris-Foulkes estimate = -25.49906974 Ry estimated scf accuracy < 0.00001984 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 5.5 secs k = 0.0000-0.0000 0.1415 band energies (ev): -7.2729 1.5052 5.3858 5.3858 6.2958 9.5677 10.2694 10.2694 14.4332 k =-0.1402-0.2428 0.2358 band energies (ev): -6.2791 -1.0319 3.7505 5.3319 7.8262 8.0598 9.0240 11.5953 13.6765 k = 0.2803 0.4855-0.0472 band energies (ev): -4.7743 -3.3546 4.3497 4.4629 6.0666 8.9857 9.5882 10.1576 15.3136 k = 0.1402 0.2428 0.0472 band energies (ev): -6.6899 -0.0683 4.5112 5.0851 6.4202 9.2475 9.8384 11.2411 13.3038 k =-0.2803 0.0000 0.3301 band energies (ev): -5.9391 -0.8132 2.7268 3.8783 5.2829 9.8530 11.6719 11.7895 13.6897 k = 0.1402 0.7283 0.0472 band energies (ev): -4.4014 -2.7464 1.7398 2.7162 5.9880 9.7357 12.2185 13.3408 13.7851 k = 0.0000 0.4855 0.1415 band energies (ev): -5.1745 -2.4093 2.5865 4.6875 5.7850 9.2660 10.8993 11.8657 13.4816 k = 0.5606-0.0000-0.2358 band energies (ev): -4.6781 -2.1916 1.8227 3.3419 4.0198 9.4356 12.7079 14.1723 14.5898 k = 0.0000 0.0000 0.4245 band energies (ev): -6.1835 -1.6261 5.5335 5.5335 6.7118 8.3956 8.3956 9.4820 15.4014 k = 0.4205 0.7283 0.1415 band energies (ev): -5.2224 -2.1263 1.9512 4.4136 5.8434 9.9279 10.0742 12.8495 15.0323 the Fermi energy is 7.8888 ev total energy = -25.49906136 Ry Harris-Foulkes estimate = -25.49906237 Ry estimated scf accuracy < 0.00000250 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5.6 secs k = 0.0000-0.0000 0.1415 band energies (ev): -7.2708 1.5076 5.3881 5.3881 6.2976 9.5696 10.2711 10.2711 14.4334 k =-0.1402-0.2428 0.2358 band energies (ev): -6.2769 -1.0296 3.7519 5.3343 7.8278 8.0614 9.0251 11.5971 13.6771 k = 0.2803 0.4855-0.0472 band energies (ev): -4.7720 -3.3524 4.3509 4.4651 6.0680 8.9874 9.5893 10.1589 15.3138 k = 0.1402 0.2428 0.0472 band energies (ev): -6.6877 -0.0657 4.5133 5.0867 6.4218 9.2490 9.8402 11.2428 13.3041 k =-0.2803 0.0000 0.3301 band energies (ev): -5.9368 -0.8110 2.7284 3.8801 5.2839 9.8544 11.6743 11.7915 13.6905 k = 0.1402 0.7283 0.0472 band energies (ev): -4.3989 -2.7441 1.7410 2.7173 5.9895 9.7375 12.2198 13.3429 13.7864 k = 0.0000 0.4855 0.1415 band energies (ev): -5.1722 -2.4068 2.5880 4.6885 5.7867 9.2672 10.9013 11.8675 13.4823 k = 0.5606-0.0000-0.2358 band energies (ev): -4.6756 -2.1890 1.8235 3.3436 4.0209 9.4365 12.7099 14.1735 14.5922 k = 0.0000 0.0000 0.4245 band energies (ev): -6.1811 -1.6247 5.5358 5.5358 6.7140 8.3970 8.3970 9.4832 15.4019 k = 0.4205 0.7283 0.1415 band energies (ev): -5.2198 -2.1247 1.9526 4.4155 5.8446 9.9296 10.0764 12.8517 15.0326 the Fermi energy is 7.8905 ev total energy = -25.49906132 Ry Harris-Foulkes estimate = -25.49906154 Ry estimated scf accuracy < 0.00000041 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.6 secs End of self-consistent calculation k = 0.0000-0.0000 0.1415 ( 531 PWs) bands (ev): -7.2695 1.5088 5.3895 5.3895 6.2986 9.5708 10.2722 10.2722 14.4335 k =-0.1402-0.2428 0.2358 ( 522 PWs) bands (ev): -6.2756 -1.0283 3.7527 5.3358 7.8289 8.0622 9.0257 11.5982 13.6775 k = 0.2803 0.4855-0.0472 ( 520 PWs) bands (ev): -4.7705 -3.3512 4.3516 4.4664 6.0687 8.9884 9.5899 10.1596 15.3139 k = 0.1402 0.2428 0.0472 ( 525 PWs) bands (ev): -6.6865 -0.0642 4.5145 5.0875 6.4226 9.2498 9.8413 11.2437 13.3043 k =-0.2803 0.0000 0.3301 ( 519 PWs) bands (ev): -5.9354 -0.8098 2.7294 3.8812 5.2843 9.8553 11.6756 11.7927 13.6908 k = 0.1402 0.7283 0.0472 ( 510 PWs) bands (ev): -4.3973 -2.7428 1.7417 2.7179 5.9903 9.7385 12.2206 13.3441 13.7871 k = 0.0000 0.4855 0.1415 ( 521 PWs) bands (ev): -5.1709 -2.4054 2.5891 4.6889 5.7876 9.2678 10.9025 11.8686 13.4827 k = 0.5606-0.0000-0.2358 ( 510 PWs) bands (ev): -4.6742 -2.1874 1.8239 3.3447 4.0215 9.4371 12.7110 14.1741 14.5936 k = 0.0000 0.0000 0.4245 ( 522 PWs) bands (ev): -6.1796 -1.6241 5.5372 5.5372 6.7154 8.3977 8.3977 9.4837 15.4022 k = 0.4205 0.7283 0.1415 ( 520 PWs) bands (ev): -5.2181 -2.1239 1.9534 4.4168 5.8452 9.9306 10.0777 12.8531 15.0327 the Fermi energy is 7.8916 ev ! total energy = -25.49906146 Ry Harris-Foulkes estimate = -25.49906146 Ry estimated scf accuracy < 5.1E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00765307 atom 2 type 1 force = 0.00000000 0.00000000 0.00765307 Total force = 0.010823 Total SCF correction = 0.000049 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -3.22 -0.00000563 0.00000000 0.00000000 -0.83 0.00 0.00 -0.00000000 -0.00000563 -0.00000000 -0.00 -0.83 -0.00 0.00000000 0.00000000 -0.00005446 0.00 0.00 -8.01 Entering Dynamics; it = 10 time = 0.06534 pico-seconds new lattice vectors (alat unit) : 0.594523030 -0.000000000 0.880550258 -0.297261320 0.514871998 0.880550265 -0.297261320 -0.514871998 0.880550265 new unit-cell volume = 278.5863 (a.u.)^3 new positions in cryst coord As 0.273610438 0.273610430 0.273610430 As -0.273610438 -0.273610430 -0.273610430 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.722783215 As -0.000000112 0.000000000 -0.722783215 Ekin = 0.00057026 Ry T = 573.8 K Etot = -25.49849120 new unit-cell volume = 278.58634 a.u.^3 ( 41.28224 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.594523030 -0.000000000 0.880550258 -0.297261320 0.514871998 0.880550265 -0.297261320 -0.514871998 0.880550265 ATOMIC_POSITIONS (crystal) As 0.273610438 0.273610430 0.273610430 As -0.273610438 -0.273610430 -0.273610430 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.96552, renormalised to 10.00000 total cpu time spent up to now is 5.8 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.4 total cpu time spent up to now is 5.9 secs k = 0.0000 0.0000 0.1420 band energies (ev): -7.2305 1.5498 5.4439 5.4439 6.3391 9.6756 10.3330 10.3330 14.4534 k =-0.1402-0.2428 0.2366 band energies (ev): -6.2308 -0.9979 3.8094 5.4234 7.8771 8.1085 9.0129 11.6501 13.7469 k = 0.2803 0.4856-0.0473 band energies (ev): -4.7223 -3.3184 4.4054 4.5421 6.1033 9.0625 9.5864 10.2016 15.3883 k = 0.1402 0.2428 0.0473 band energies (ev): -6.6494 -0.0165 4.5712 5.1358 6.4843 9.2713 9.9379 11.2807 13.3388 k =-0.2803 0.0000 0.3312 band energies (ev): -5.8832 -0.7798 2.7917 3.9247 5.2859 9.9486 11.7276 11.8413 13.6909 k = 0.1402 0.7283 0.0473 band energies (ev): -4.3377 -2.7069 1.7767 2.7519 6.0331 9.7666 12.2923 13.4238 13.8275 k = 0.0000 0.4856 0.1420 band energies (ev): -5.1297 -2.3604 2.6502 4.7064 5.8610 9.2822 10.9508 11.9448 13.5384 k = 0.5607-0.0000-0.2366 band energies (ev): -4.6263 -2.1232 1.8304 3.3902 4.0427 9.5376 12.7518 14.1816 14.6483 k = 0.0000 0.0000 0.4259 band energies (ev): -6.1141 -1.6227 5.6013 5.6013 6.7838 8.4126 8.4126 9.5048 15.4796 k = 0.4205 0.7283 0.1420 band energies (ev): -5.1413 -2.1263 2.0009 4.4733 5.8622 9.9466 10.1461 12.9265 15.0746 the Fermi energy is 7.9397 ev total energy = -25.49926138 Ry Harris-Foulkes estimate = -25.47952947 Ry estimated scf accuracy < 0.00001028 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.7 total cpu time spent up to now is 6.0 secs k = 0.0000 0.0000 0.1420 band energies (ev): -7.2247 1.5535 5.4522 5.4522 6.3409 9.6817 10.3359 10.3359 14.4395 k =-0.1402-0.2428 0.2366 band energies (ev): -6.2238 -0.9927 3.8078 5.4344 7.8799 8.1058 9.0064 11.6529 13.7377 k = 0.2803 0.4856-0.0473 band energies (ev): -4.7135 -3.3134 4.4012 4.5500 6.1003 9.0638 9.5799 10.1970 15.3739 k = 0.1402 0.2428 0.0473 band energies (ev): -6.6436 -0.0071 4.5776 5.1346 6.4827 9.2685 9.9432 11.2805 13.3250 k =-0.2803 0.0000 0.3312 band energies (ev): -5.8749 -0.7760 2.7942 3.9289 5.2766 9.9492 11.7353 11.8457 13.6799 k = 0.1402 0.7283 0.0473 band energies (ev): -4.3269 -2.7000 1.7733 2.7464 6.0309 9.7688 12.2906 13.4290 13.8228 k = 0.0000 0.4856 0.1420 band energies (ev): -5.1225 -2.3516 2.6526 4.6976 5.8615 9.2767 10.9549 11.9487 13.5289 k = 0.5607-0.0000-0.2366 band energies (ev): -4.6174 -2.1120 1.8199 3.3938 4.0367 9.5339 12.7544 14.1748 14.6549 k = 0.0000 0.0000 0.4259 band energies (ev): -6.1039 -1.6284 5.6103 5.6103 6.7944 8.4100 8.4100 9.4951 15.4695 k = 0.4205 0.7283 0.1420 band energies (ev): -5.1283 -2.1297 2.0006 4.4788 5.8571 9.9468 10.1524 12.9334 15.0611 the Fermi energy is 7.9426 ev total energy = -25.49927224 Ry Harris-Foulkes estimate = -25.49927575 Ry estimated scf accuracy < 0.00000821 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6.0 secs k = 0.0000 0.0000 0.1420 band energies (ev): -7.2277 1.5520 5.4487 5.4487 6.3391 9.6785 10.3334 10.3334 14.4397 k =-0.1402-0.2428 0.2366 band energies (ev): -6.2270 -0.9949 3.8062 5.4301 7.8771 8.1054 9.0063 11.6506 13.7366 k = 0.2803 0.4856-0.0473 band energies (ev): -4.7171 -3.3159 4.4004 4.5463 6.0991 9.0617 9.5797 10.1963 15.3739 k = 0.1402 0.2428 0.0473 band energies (ev): -6.6465 -0.0102 4.5744 5.1333 6.4817 9.2674 9.9397 11.2790 13.3250 k =-0.2803 0.0000 0.3312 band energies (ev): -5.8783 -0.7777 2.7914 3.9260 5.2771 9.9463 11.7322 11.8432 13.6803 k = 0.1402 0.7283 0.0473 band energies (ev): -4.3308 -2.7028 1.7718 2.7456 6.0299 9.7667 12.2883 13.4263 13.8219 k = 0.0000 0.4856 0.1420 band energies (ev): -5.1257 -2.3548 2.6498 4.6979 5.8600 9.2760 10.9524 11.9459 13.5282 k = 0.5607-0.0000-0.2366 band energies (ev): -4.6208 -2.1159 1.8203 3.3910 4.0364 9.5316 12.7525 14.1745 14.6525 k = 0.0000 0.0000 0.4259 band energies (ev): -6.1078 -1.6282 5.6065 5.6065 6.7897 8.4087 8.4087 9.4963 15.4684 k = 0.4205 0.7283 0.1420 band energies (ev): -5.1328 -2.1300 1.9983 4.4756 5.8564 9.9453 10.1495 12.9304 15.0611 the Fermi energy is 7.9398 ev total energy = -25.49927210 Ry Harris-Foulkes estimate = -25.49927285 Ry estimated scf accuracy < 0.00000121 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.2 total cpu time spent up to now is 6.1 secs k = 0.0000 0.0000 0.1420 band energies (ev): -7.2308 1.5492 5.4453 5.4453 6.3368 9.6755 10.3308 10.3308 14.4395 k =-0.1402-0.2428 0.2366 band energies (ev): -6.2302 -0.9979 3.8043 5.4262 7.8746 8.1036 9.0051 11.6481 13.7356 k = 0.2803 0.4856-0.0473 band energies (ev): -4.7206 -3.3189 4.3988 4.5429 6.0975 9.0594 9.5785 10.1948 15.3737 k = 0.1402 0.2428 0.0473 band energies (ev): -6.6496 -0.0138 4.5712 5.1314 6.4798 9.2657 9.9368 11.2768 13.3247 k =-0.2803 0.0000 0.3312 band energies (ev): -5.8818 -0.7805 2.7888 3.9232 5.2764 9.9440 11.7289 11.8403 13.6798 k = 0.1402 0.7283 0.0473 band energies (ev): -4.3346 -2.7061 1.7701 2.7442 6.0281 9.7643 12.2863 13.4233 13.8204 k = 0.0000 0.4856 0.1420 band energies (ev): -5.1290 -2.3584 2.6473 4.6970 5.8577 9.2747 10.9497 11.9431 13.5273 k = 0.5607-0.0000-0.2366 band energies (ev): -4.6243 -2.1198 1.8197 3.3883 4.0352 9.5299 12.7499 14.1733 14.6493 k = 0.0000 0.0000 0.4259 band energies (ev): -6.1116 -1.6295 5.6029 5.6029 6.7860 8.4070 8.4070 9.4956 15.4677 k = 0.4205 0.7283 0.1420 band energies (ev): -5.1370 -2.1316 1.9961 4.4726 5.8551 9.9431 10.1464 12.9272 15.0608 the Fermi energy is 7.9372 ev total energy = -25.49927238 Ry Harris-Foulkes estimate = -25.49927249 Ry estimated scf accuracy < 0.00000021 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 1.7 total cpu time spent up to now is 6.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1420 ( 531 PWs) bands (ev): -7.2300 1.5499 5.4462 5.4462 6.3374 9.6763 10.3314 10.3314 14.4396 k =-0.1402-0.2428 0.2366 ( 522 PWs) bands (ev): -6.2294 -0.9972 3.8047 5.4272 7.8753 8.1040 9.0054 11.6487 13.7359 k = 0.2803 0.4856-0.0473 ( 520 PWs) bands (ev): -4.7197 -3.3181 4.3992 4.5438 6.0979 9.0600 9.5788 10.1951 15.3737 k = 0.1402 0.2428 0.0473 ( 525 PWs) bands (ev): -6.6488 -0.0129 4.5720 5.1318 6.4802 9.2661 9.9376 11.2773 13.3248 k =-0.2803 0.0000 0.3312 ( 519 PWs) bands (ev): -5.8809 -0.7798 2.7895 3.9239 5.2765 9.9447 11.7297 11.8411 13.6799 k = 0.1402 0.7283 0.0473 ( 510 PWs) bands (ev): -4.3336 -2.7052 1.7705 2.7446 6.0285 9.7649 12.2869 13.4241 13.8207 k = 0.0000 0.4856 0.1420 ( 521 PWs) bands (ev): -5.1281 -2.3575 2.6479 4.6972 5.8583 9.2750 10.9504 11.9438 13.5275 k = 0.5607-0.0000-0.2366 ( 510 PWs) bands (ev): -4.6234 -2.1188 1.8198 3.3890 4.0354 9.5304 12.7505 14.1736 14.6501 k = 0.0000 0.0000 0.4259 ( 522 PWs) bands (ev): -6.1106 -1.6292 5.6038 5.6038 6.7870 8.4074 8.4074 9.4957 15.4679 k = 0.4205 0.7283 0.1420 ( 520 PWs) bands (ev): -5.1359 -2.1312 1.9967 4.4734 5.8554 9.9436 10.1472 12.9280 15.0609 the Fermi energy is 7.9379 ev ! total energy = -25.49927240 Ry Harris-Foulkes estimate = -25.49927240 Ry estimated scf accuracy < 5.0E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00429010 atom 2 type 1 force = 0.00000000 0.00000000 0.00429010 Total force = 0.006067 Total SCF correction = 0.000065 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.13 -0.00001622 -0.00000000 0.00000000 -2.39 -0.00 0.00 0.00000000 -0.00001622 0.00000000 0.00 -2.39 0.00 0.00000000 0.00000000 -0.00005179 0.00 0.00 -7.62 Entering Dynamics; it = 11 time = 0.07260 pico-seconds new lattice vectors (alat unit) : 0.594370973 -0.000000000 0.877095896 -0.297185291 0.514740313 0.877095903 -0.297185291 -0.514740313 0.877095903 new unit-cell volume = 277.3515 (a.u.)^3 new positions in cryst coord As 0.272799426 0.272799417 0.272799417 As -0.272799426 -0.272799417 -0.272799417 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.717813759 As -0.000000112 0.000000000 -0.717813759 Ekin = 0.00077791 Ry T = 519.1 K Etot = -25.49849450 new unit-cell volume = 277.35153 a.u.^3 ( 41.09926 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.594370973 -0.000000000 0.877095896 -0.297185291 0.514740313 0.877095903 -0.297185291 -0.514740313 0.877095903 ATOMIC_POSITIONS (crystal) As 0.272799426 0.272799417 0.272799417 As -0.272799426 -0.272799417 -0.272799417 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.95548, renormalised to 10.00000 total cpu time spent up to now is 6.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.5 total cpu time spent up to now is 6.4 secs k = 0.0000 0.0000 0.1425 band energies (ev): -7.1842 1.6061 5.5123 5.5123 6.3921 9.8026 10.4086 10.4086 14.4720 k =-0.1402-0.2428 0.2375 band energies (ev): -6.1768 -0.9563 3.8745 5.5315 7.9375 8.1661 8.9996 11.7182 13.8230 k = 0.2804 0.4857-0.0475 band energies (ev): -4.6624 -3.2770 4.4667 4.6336 6.1447 9.1522 9.5850 10.2545 15.4693 k = 0.1402 0.2428 0.0475 band energies (ev): -6.6049 0.0478 4.6401 5.1925 6.5591 9.2989 10.0573 11.3296 13.3722 k =-0.2804 0.0000 0.3325 band energies (ev): -5.8198 -0.7385 2.8652 3.9771 5.2858 10.0579 11.7988 11.9056 13.6906 k = 0.1402 0.7285 0.0475 band energies (ev): -4.2630 -2.6602 1.8140 2.7887 6.0847 9.8062 12.3768 13.5240 13.8782 k = 0.0000 0.4857 0.1425 band energies (ev): -5.0788 -2.3019 2.7211 4.7238 5.9492 9.3018 11.0156 12.0391 13.5995 k = 0.5608-0.0000-0.2375 band energies (ev): -4.5662 -2.0413 1.8333 3.4441 4.0667 9.6512 12.8081 14.1935 14.7256 k = 0.0000 0.0000 0.4275 band energies (ev): -6.0346 -1.6201 5.6809 5.6809 6.8724 8.4317 8.4317 9.5291 15.5668 k = 0.4206 0.7285 0.1425 band energies (ev): -5.0459 -2.1279 2.0543 4.5413 5.8826 9.9709 10.2334 13.0203 15.1205 the Fermi energy is 8.0001 ev total energy = -25.49938883 Ry Harris-Foulkes estimate = -25.47370616 Ry estimated scf accuracy < 0.00001302 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6.5 secs k = 0.0000 0.0000 0.1425 band energies (ev): -7.1775 1.6119 5.5221 5.5221 6.3946 9.8096 10.4118 10.4118 14.4544 k =-0.1402-0.2428 0.2375 band energies (ev): -6.1686 -0.9495 3.8723 5.5444 7.9400 8.1639 8.9919 11.7216 13.8107 k = 0.2804 0.4857-0.0475 band energies (ev): -4.6519 -3.2709 4.4618 4.6426 6.1410 9.1536 9.5776 10.2494 15.4511 k = 0.1402 0.2428 0.0475 band energies (ev): -6.5982 0.0596 4.6475 5.1911 6.5576 9.2961 10.0627 11.3296 13.3543 k =-0.2804 0.0000 0.3325 band energies (ev): -5.8099 -0.7331 2.8679 3.9816 5.2748 10.0574 11.8083 11.9111 13.6774 k = 0.1402 0.7285 0.0475 band energies (ev): -4.2500 -2.6517 1.8092 2.7819 6.0825 9.8089 12.3737 13.5303 13.8731 k = 0.0000 0.4857 0.1425 band energies (ev): -5.0704 -2.2912 2.7233 4.7134 5.9502 9.2953 11.0208 12.0436 13.5870 k = 0.5608-0.0000-0.2375 band energies (ev): -4.5554 -2.0278 1.8207 3.4479 4.0598 9.6449 12.8119 14.1857 14.7345 k = 0.0000 0.0000 0.4275 band energies (ev): -6.0225 -1.6260 5.6914 5.6914 6.8843 8.4284 8.4284 9.5181 15.5534 k = 0.4206 0.7285 0.1425 band energies (ev): -5.0303 -2.1314 2.0534 4.5475 5.8764 9.9716 10.2411 13.0287 15.1032 the Fermi energy is 8.0026 ev total energy = -25.49940541 Ry Harris-Foulkes estimate = -25.49941055 Ry estimated scf accuracy < 0.00001250 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 6.6 secs k = 0.0000 0.0000 0.1425 band energies (ev): -7.1809 1.6101 5.5180 5.5180 6.3925 9.8058 10.4088 10.4088 14.4547 k =-0.1402-0.2428 0.2375 band energies (ev): -6.1723 -0.9521 3.8705 5.5394 7.9368 8.1633 8.9918 11.7190 13.8094 k = 0.2804 0.4857-0.0475 band energies (ev): -4.6560 -3.2738 4.4608 4.6383 6.1397 9.1512 9.5774 10.2485 15.4510 k = 0.1402 0.2428 0.0475 band energies (ev): -6.6016 0.0559 4.6437 5.1896 6.5563 9.2948 10.0586 11.3278 13.3544 k =-0.2804 0.0000 0.3325 band energies (ev): -5.8140 -0.7352 2.8646 3.9784 5.2754 10.0540 11.8047 11.9081 13.6779 k = 0.1402 0.7285 0.0475 band energies (ev): -4.2545 -2.6550 1.8075 2.7810 6.0813 9.8064 12.3710 13.5272 13.8720 k = 0.0000 0.4857 0.1425 band energies (ev): -5.0740 -2.2949 2.7200 4.7137 5.9483 9.2945 11.0179 12.0403 13.5863 k = 0.5608-0.0000-0.2375 band energies (ev): -4.5594 -2.0323 1.8211 3.4447 4.0593 9.6423 12.8097 14.1854 14.7316 k = 0.0000 0.0000 0.4275 band energies (ev): -6.0271 -1.6259 5.6870 5.6870 6.8788 8.4269 8.4269 9.5195 15.5521 k = 0.4206 0.7285 0.1425 band energies (ev): -5.0356 -2.1317 2.0507 4.5438 5.8755 9.9697 10.2377 13.0252 15.1032 the Fermi energy is 7.9995 ev total energy = -25.49940503 Ry Harris-Foulkes estimate = -25.49940626 Ry estimated scf accuracy < 0.00000209 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.1425 ( 531 PWs) bands (ev): -7.1843 1.6069 5.5142 5.5142 6.3899 9.8025 10.4059 10.4059 14.4545 k =-0.1402-0.2428 0.2375 ( 522 PWs) bands (ev): -6.1759 -0.9554 3.8683 5.5351 7.9340 8.1613 8.9904 11.7161 13.8083 k = 0.2804 0.4857-0.0475 ( 520 PWs) bands (ev): -4.6599 -3.2771 4.4590 4.6346 6.1379 9.1486 9.5760 10.2467 15.4507 k = 0.1402 0.2428 0.0475 ( 525 PWs) bands (ev): -6.6049 0.0519 4.6402 5.1874 6.5542 9.2928 10.0555 11.3253 13.3541 k =-0.2804 0.0000 0.3325 ( 519 PWs) bands (ev): -5.8178 -0.7383 2.8617 3.9753 5.2745 10.0515 11.8010 11.9049 13.6772 k = 0.1402 0.7285 0.0475 ( 510 PWs) bands (ev): -4.2587 -2.6585 1.8057 2.7795 6.0792 9.8037 12.3689 13.5239 13.8701 k = 0.0000 0.4857 0.1425 ( 521 PWs) bands (ev): -5.0776 -2.2988 2.7173 4.7127 5.9458 9.2930 11.0148 12.0372 13.5853 k = 0.5608-0.0000-0.2375 ( 510 PWs) bands (ev): -4.5633 -2.0366 1.8204 3.4417 4.0579 9.6405 12.8067 14.1840 14.7280 k = 0.0000 0.0000 0.4275 ( 522 PWs) bands (ev): -6.0312 -1.6275 5.6831 5.6831 6.8748 8.4250 8.4250 9.5187 15.5513 k = 0.4206 0.7285 0.1425 ( 520 PWs) bands (ev): -5.0402 -2.1336 2.0483 4.5405 5.8740 9.9672 10.2343 13.0217 15.1029 the Fermi energy is 7.9967 ev ! total energy = -25.49940546 Ry Harris-Foulkes estimate = -25.49940552 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00080220 atom 2 type 1 force = 0.00000000 0.00000000 0.00080220 Total force = 0.001134 Total SCF correction = 0.000240 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.46 -0.00002303 0.00000000 0.00000000 -3.39 0.00 0.00 -0.00000000 -0.00002303 0.00000000 -0.00 -3.39 0.00 0.00000000 0.00000000 -0.00004485 0.00 0.00 -6.60 Entering Dynamics; it = 12 time = 0.07986 pico-seconds new lattice vectors (alat unit) : 0.594053413 -0.000000000 0.873193455 -0.297026511 0.514465297 0.873193461 -0.297026511 -0.514465297 0.873193461 new unit-cell volume = 275.8225 (a.u.)^3 new positions in cryst coord As 0.271967078 0.271967069 0.271967069 As -0.271967078 -0.271967069 -0.271967069 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.712439604 As -0.000000112 0.000000000 -0.712439604 Ekin = 0.00091068 Ry T = 474.8 K Etot = -25.49849478 new unit-cell volume = 275.82254 a.u.^3 ( 40.87268 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.594053413 -0.000000000 0.873193455 -0.297026511 0.514465297 0.873193461 -0.297026511 -0.514465297 0.873193461 ATOMIC_POSITIONS (crystal) As 0.271967078 0.271967069 0.271967069 As -0.271967078 -0.271967069 -0.271967069 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.94457, renormalised to 10.00000 total cpu time spent up to now is 6.8 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 6.9 secs k = 0.0000 0.0000 0.1432 band energies (ev): -7.1330 1.6817 5.5914 5.5914 6.4617 9.9476 10.5004 10.5004 14.5037 k =-0.1403-0.2430 0.2386 band energies (ev): -6.1167 -0.9021 3.9509 5.6531 8.0118 8.2417 8.9980 11.8064 13.9133 k = 0.2806 0.4859-0.0477 band energies (ev): -4.5946 -3.2269 4.5409 4.7360 6.1994 9.2593 9.5981 10.3277 15.5697 k = 0.1403 0.2430 0.0477 band energies (ev): -6.5552 0.1267 4.7189 5.2616 6.6508 9.3425 10.1960 11.3965 13.4183 k =-0.2806 0.0000 0.3340 band energies (ev): -5.7493 -0.6830 2.9496 4.0379 5.2961 10.1826 11.8898 11.9877 13.7051 k = 0.1403 0.7289 0.0477 band energies (ev): -4.1786 -2.6035 1.8580 2.8350 6.1507 9.8620 12.4772 13.6446 13.9491 k = 0.0000 0.4859 0.1432 band energies (ev): -5.0209 -2.2326 2.8010 4.7517 6.0537 9.3374 11.1001 12.1519 13.6751 k = 0.5611-0.0000-0.2386 band energies (ev): -4.4976 -1.9470 1.8441 3.5059 4.1023 9.7790 12.8852 14.2235 14.8280 k = 0.0000 0.0000 0.4295 band energies (ev): -5.9473 -1.6061 5.7717 5.7717 6.9771 8.4624 8.4624 9.5688 15.6729 k = 0.4208 0.7289 0.1432 band energies (ev): -4.9400 -2.1201 2.1156 4.6187 5.9148 10.0101 10.3390 13.1334 15.1843 the Fermi energy is 8.0745 ev total energy = -25.49941470 Ry Harris-Foulkes estimate = -25.46715169 Ry estimated scf accuracy < 0.00001510 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7.0 secs k = 0.0000 0.0000 0.1432 band energies (ev): -7.1256 1.6899 5.6024 5.6024 6.4651 9.9553 10.5038 10.5038 14.4821 k =-0.1403-0.2430 0.2386 band energies (ev): -6.1075 -0.8935 3.9483 5.6676 8.0135 8.2405 8.9893 11.8103 13.8974 k = 0.2806 0.4859-0.0477 band energies (ev): -4.5827 -3.2197 4.5353 4.7457 6.1951 9.2608 9.5901 10.3224 15.5474 k = 0.1403 0.2430 0.0477 band energies (ev): -6.5476 0.1410 4.7269 5.2602 6.6496 9.3399 10.2011 11.3968 13.3961 k =-0.2806 0.0000 0.3340 band energies (ev): -5.7382 -0.6758 2.9521 4.0425 5.2836 10.1801 11.9011 11.9942 13.6900 k = 0.1403 0.7289 0.0477 band energies (ev): -4.1637 -2.5935 1.8516 2.8269 6.1487 9.8651 12.4719 13.6519 13.9442 k = 0.0000 0.4859 0.1432 band energies (ev): -5.0113 -2.2200 2.8027 4.7398 6.0554 9.3302 11.1063 12.1567 13.6595 k = 0.5611-0.0000-0.2386 band energies (ev): -4.4851 -1.9311 1.8295 3.5097 4.0946 9.7694 12.8903 14.2152 14.8397 k = 0.0000 0.0000 0.4295 band energies (ev): -5.9337 -1.6117 5.7834 5.7834 6.9898 8.4583 8.4583 9.5569 15.6557 k = 0.4208 0.7289 0.1432 band energies (ev): -4.9221 -2.1233 2.1135 4.6251 5.9076 10.0113 10.3479 13.1434 15.1630 the Fermi energy is 8.0762 ev total energy = -25.49943827 Ry Harris-Foulkes estimate = -25.49944506 Ry estimated scf accuracy < 0.00001723 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 7.0 secs k = 0.0000 0.0000 0.1432 band energies (ev): -7.1294 1.6878 5.5980 5.5980 6.4627 9.9510 10.5005 10.5005 14.4824 k =-0.1403-0.2430 0.2386 band energies (ev): -6.1116 -0.8965 3.9462 5.6621 8.0101 8.2396 8.9891 11.8074 13.8959 k = 0.2806 0.4859-0.0477 band energies (ev): -4.5872 -3.2230 4.5341 4.7410 6.1936 9.2581 9.5898 10.3213 15.5474 k = 0.1403 0.2430 0.0477 band energies (ev): -6.5514 0.1369 4.7227 5.2585 6.6481 9.3384 10.1965 11.3948 13.3963 k =-0.2806 0.0000 0.3340 band energies (ev): -5.7427 -0.6781 2.9484 4.0389 5.2843 10.1764 11.8971 11.9909 13.6905 k = 0.1403 0.7289 0.0477 band energies (ev): -4.1687 -2.5970 1.8497 2.8258 6.1473 9.8623 12.4690 13.6484 13.9428 k = 0.0000 0.4859 0.1432 band energies (ev): -5.0153 -2.2241 2.7990 4.7401 6.0532 9.3293 11.1031 12.1530 13.6587 k = 0.5611-0.0000-0.2386 band energies (ev): -4.4895 -1.9362 1.8299 3.5062 4.0939 9.7666 12.8877 14.2147 14.8363 k = 0.0000 0.0000 0.4295 band energies (ev): -5.9388 -1.6116 5.7786 5.7786 6.9837 8.4567 8.4567 9.5583 15.6543 k = 0.4208 0.7289 0.1432 band energies (ev): -4.9280 -2.1236 2.1106 4.6211 5.9066 10.0092 10.3442 13.1395 15.1629 the Fermi energy is 8.0728 ev total energy = -25.49943774 Ry Harris-Foulkes estimate = -25.49943933 Ry estimated scf accuracy < 0.00000325 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 1.4 total cpu time spent up to now is 7.1 secs k = 0.0000 0.0000 0.1432 band energies (ev): -7.1323 1.6849 5.5947 5.5947 6.4604 9.9482 10.4980 10.4980 14.4822 k =-0.1403-0.2430 0.2386 band energies (ev): -6.1147 -0.8994 3.9443 5.6584 8.0078 8.2377 8.9879 11.8048 13.8950 k = 0.2806 0.4859-0.0477 band energies (ev): -4.5905 -3.2258 4.5325 4.7378 6.1919 9.2559 9.5885 10.3196 15.5471 k = 0.1403 0.2430 0.0477 band energies (ev): -6.5543 0.1334 4.7198 5.2566 6.6461 9.3365 10.1938 11.3926 13.3961 k =-0.2806 0.0000 0.3340 band energies (ev): -5.7460 -0.6809 2.9459 4.0362 5.2834 10.1744 11.8938 11.9881 13.6898 k = 0.1403 0.7289 0.0477 band energies (ev): -4.1723 -2.6001 1.8481 2.8244 6.1454 9.8599 12.4672 13.6456 13.9410 k = 0.0000 0.4859 0.1432 band energies (ev): -5.0184 -2.2275 2.7967 4.7391 6.0509 9.3278 11.1003 12.1503 13.6578 k = 0.5611-0.0000-0.2386 band energies (ev): -4.4928 -1.9399 1.8292 3.5036 4.0926 9.7652 12.8851 14.2134 14.8331 k = 0.0000 0.0000 0.4295 band energies (ev): -5.9424 -1.6131 5.7752 5.7752 6.9803 8.4550 8.4550 9.5575 15.6536 k = 0.4208 0.7289 0.1432 band energies (ev): -4.9320 -2.1254 2.1086 4.6183 5.9052 10.0070 10.3412 13.1364 15.1627 the Fermi energy is 8.0704 ev total energy = -25.49943800 Ry Harris-Foulkes estimate = -25.49943808 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1432 ( 531 PWs) bands (ev): -7.1332 1.6841 5.5937 5.5937 6.4597 9.9473 10.4972 10.4972 14.4822 k =-0.1403-0.2430 0.2386 ( 522 PWs) bands (ev): -6.1156 -0.9003 3.9438 5.6573 8.0071 8.2372 8.9876 11.8041 13.8948 k = 0.2806 0.4859-0.0477 ( 520 PWs) bands (ev): -4.5915 -3.2266 4.5321 4.7369 6.1914 9.2552 9.5881 10.3192 15.5470 k = 0.1403 0.2430 0.0477 ( 525 PWs) bands (ev): -6.5552 0.1323 4.7189 5.2561 6.6456 9.3360 10.1930 11.3920 13.3960 k =-0.2806 0.0000 0.3340 ( 519 PWs) bands (ev): -5.7469 -0.6817 2.9452 4.0354 5.2833 10.1737 11.8929 11.9873 13.6897 k = 0.1403 0.7289 0.0477 ( 510 PWs) bands (ev): -4.1734 -2.6011 1.8476 2.8240 6.1449 9.8592 12.4666 13.6447 13.9405 k = 0.0000 0.4859 0.1432 ( 521 PWs) bands (ev): -5.0194 -2.2285 2.7959 4.7389 6.0503 9.3275 11.0995 12.1495 13.6575 k = 0.5611-0.0000-0.2386 ( 510 PWs) bands (ev): -4.4938 -1.9411 1.8290 3.5028 4.0923 9.7647 12.8843 14.2130 14.8322 k = 0.0000 0.0000 0.4295 ( 522 PWs) bands (ev): -5.9434 -1.6135 5.7742 5.7742 6.9792 8.4545 8.4545 9.5573 15.6533 k = 0.4208 0.7289 0.1432 ( 520 PWs) bands (ev): -4.9332 -2.1258 2.1080 4.6174 5.9048 10.0064 10.3403 13.1355 15.1626 the Fermi energy is 8.0698 ev ! total energy = -25.49943809 Ry Harris-Foulkes estimate = -25.49943811 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00242122 atom 2 type 1 force = -0.00000000 0.00000000 -0.00242122 Total force = 0.003424 Total SCF correction = 0.000142 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -4.07 -0.00002463 -0.00000000 0.00000000 -3.62 -0.00 0.00 -0.00000000 -0.00002463 0.00000000 -0.00 -3.62 0.00 0.00000000 0.00000000 -0.00003382 0.00 0.00 -4.97 Entering Dynamics; it = 13 time = 0.08712 pico-seconds new lattice vectors (alat unit) : 0.593557723 -0.000000000 0.868959381 -0.296778666 0.514036017 0.868959387 -0.296778666 -0.514036017 0.868959387 new unit-cell volume = 274.0272 (a.u.)^3 new positions in cryst coord As 0.271994460 0.271994451 0.271994451 As -0.271994460 -0.271994451 -0.271994451 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.709056401 As -0.000000112 0.000000000 -0.709056401 Ekin = 0.00094111 Ry T = 438.0 K Etot = -25.49849698 new unit-cell volume = 274.02721 a.u.^3 ( 40.60664 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593557723 -0.000000000 0.868959381 -0.296778666 0.514036017 0.868959387 -0.296778666 -0.514036017 0.868959387 ATOMIC_POSITIONS (crystal) As 0.271994460 0.271994451 0.271994451 As -0.271994460 -0.271994451 -0.271994451 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 9.93449, renormalised to 10.00000 total cpu time spent up to now is 7.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 7.4 secs k = 0.0000-0.0000 0.1439 band energies (ev): -7.1000 1.7977 5.6456 5.6456 6.5651 10.0439 10.5933 10.5933 14.5718 k =-0.1404-0.2432 0.2398 band energies (ev): -6.0769 -0.8320 4.0292 5.7194 8.0906 8.3421 9.0705 11.9282 13.9903 k = 0.2808 0.4863-0.0480 band energies (ev): -4.5494 -3.1758 4.6258 4.7949 6.2762 9.3632 9.6833 10.4644 15.7099 k = 0.1404 0.2432 0.0480 band energies (ev): -6.5216 0.2077 4.7704 5.3519 6.7464 9.4545 10.2925 11.5064 13.5148 k =-0.2808 0.0000 0.3357 band energies (ev): -5.7033 -0.5972 3.0065 4.0788 5.3624 10.2577 11.9962 12.0864 13.7976 k = 0.1404 0.7295 0.0480 band energies (ev): -4.1212 -2.5457 1.8989 2.8954 6.2340 9.9504 12.5608 13.7726 14.0702 k = 0.0000 0.4863 0.1439 band energies (ev): -4.9790 -2.1711 2.8538 4.8186 6.1548 9.4456 11.2140 12.2523 13.7672 k = 0.5616-0.0000-0.2398 band energies (ev): -4.4460 -1.8763 1.8949 3.5461 4.1734 9.8604 13.0087 14.3429 14.9795 k = 0.0000 0.0000 0.4316 band energies (ev): -5.8955 -1.5324 5.8244 5.8244 7.0505 8.5245 8.5245 9.6518 15.7878 k = 0.4212 0.7295 0.1439 band energies (ev): -4.8787 -2.0562 2.1574 4.6668 5.9769 10.0875 10.4328 13.2385 15.2915 the Fermi energy is 8.1533 ev total energy = -25.49942959 Ry Harris-Foulkes estimate = -25.46106847 Ry estimated scf accuracy < 0.00001520 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7.5 secs k = 0.0000-0.0000 0.1439 band energies (ev): -7.0909 1.8127 5.6588 5.6588 6.5711 10.0514 10.5976 10.5976 14.5478 k =-0.1404-0.2432 0.2398 band energies (ev): -6.0660 -0.8189 4.0274 5.7350 8.0914 8.3458 9.0648 11.9343 13.9706 k = 0.2808 0.4863-0.0480 band energies (ev): -4.5353 -3.1656 4.6218 4.8052 6.2732 9.3659 9.6783 10.4615 15.6848 k = 0.1404 0.2432 0.0480 band energies (ev): -6.5122 0.2265 4.7796 5.3528 6.7483 9.4548 10.2953 11.5096 13.4903 k =-0.2808 0.0000 0.3357 band energies (ev): -5.6904 -0.5844 3.0082 4.0842 5.3527 10.2517 12.0105 12.0955 13.7841 k = 0.1404 0.7295 0.0480 band energies (ev): -4.1038 -2.5320 1.8919 2.8880 6.2352 9.9554 12.5521 13.7828 14.0677 k = 0.0000 0.4863 0.1439 band energies (ev): -4.9672 -2.1550 2.8545 4.8091 6.1595 9.4400 11.2228 12.2571 13.7500 k = 0.5616-0.0000-0.2398 band energies (ev): -4.4308 -1.8576 1.8818 3.5505 4.1675 9.8461 13.0181 14.3371 14.9966 k = 0.0000 0.0000 0.4316 band energies (ev): -5.8805 -1.5329 5.8375 5.8375 7.0609 8.5216 8.5216 9.6449 15.7656 k = 0.4212 0.7295 0.1439 band energies (ev): -4.8593 -2.0540 2.1543 4.6739 5.9708 10.0918 10.4439 13.2509 15.2670 the Fermi energy is 8.1541 ev total energy = -25.49946014 Ry Harris-Foulkes estimate = -25.49946654 Ry estimated scf accuracy < 0.00001647 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 7.5 secs k = 0.0000-0.0000 0.1439 band energies (ev): -7.0948 1.8100 5.6543 5.6543 6.5684 10.0472 10.5942 10.5942 14.5480 k =-0.1404-0.2432 0.2398 band energies (ev): -6.0702 -0.8223 4.0252 5.7295 8.0880 8.3444 9.0643 11.9311 13.9692 k = 0.2808 0.4863-0.0480 band energies (ev): -4.5399 -3.1691 4.6203 4.8005 6.2714 9.3631 9.6776 10.4600 15.6846 k = 0.1404 0.2432 0.0480 band energies (ev): -6.5161 0.2222 4.7754 5.3508 6.7465 9.4529 10.2909 11.5073 13.4903 k =-0.2808 0.0000 0.3357 band energies (ev): -5.6949 -0.5872 3.0045 4.0806 5.3528 10.2481 12.0062 12.0921 13.7842 k = 0.1404 0.7295 0.0480 band energies (ev): -4.1089 -2.5358 1.8899 2.8867 6.2335 9.9524 12.5493 13.7791 14.0660 k = 0.0000 0.4863 0.1439 band energies (ev): -4.9714 -2.1593 2.8509 4.8090 6.1570 9.4387 11.2193 12.2534 13.7490 k = 0.5616-0.0000-0.2398 band energies (ev): -4.4353 -1.8628 1.8819 3.5469 4.1666 9.8434 13.0152 14.3362 14.9929 k = 0.0000 0.0000 0.4316 band energies (ev): -5.8856 -1.5334 5.8327 5.8327 7.0550 8.5198 8.5198 9.6457 15.7641 k = 0.4212 0.7295 0.1439 band energies (ev): -4.8651 -2.0549 2.1514 4.6698 5.9695 10.0894 10.4400 13.2469 15.2668 the Fermi energy is 8.1506 ev total energy = -25.49945989 Ry Harris-Foulkes estimate = -25.49946105 Ry estimated scf accuracy < 0.00000340 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 7.6 secs k = 0.0000-0.0000 0.1439 band energies (ev): -7.0967 1.8080 5.6522 5.6522 6.5668 10.0454 10.5926 10.5926 14.5478 k =-0.1404-0.2432 0.2398 band energies (ev): -6.0721 -0.8243 4.0239 5.7273 8.0865 8.3429 9.0633 11.9295 13.9686 k = 0.2808 0.4863-0.0480 band energies (ev): -4.5421 -3.1710 4.6192 4.7986 6.2702 9.3615 9.6766 10.4588 15.6844 k = 0.1404 0.2432 0.0480 band energies (ev): -6.5180 0.2198 4.7736 5.3494 6.7451 9.4516 10.2893 11.5058 13.4900 k =-0.2808 0.0000 0.3357 band energies (ev): -5.6970 -0.5892 3.0030 4.0789 5.3521 10.2470 12.0041 12.0902 13.7835 k = 0.1404 0.7295 0.0480 band energies (ev): -4.1112 -2.5379 1.8889 2.8857 6.2321 9.9508 12.5483 13.7772 14.0647 k = 0.0000 0.4863 0.1439 band energies (ev): -4.9734 -2.1615 2.8495 4.8082 6.1555 9.4377 11.2175 12.2517 13.7484 k = 0.5616-0.0000-0.2398 band energies (ev): -4.4375 -1.8652 1.8812 3.5453 4.1656 9.8426 13.0134 14.3351 14.9907 k = 0.0000 0.0000 0.4316 band energies (ev): -5.8878 -1.5346 5.8306 5.8306 7.0530 8.5186 8.5187 9.6448 15.7636 k = 0.4212 0.7295 0.1439 band energies (ev): -4.8676 -2.0562 2.1501 4.6681 5.9685 10.0879 10.4380 13.2449 15.2666 the Fermi energy is 8.1492 ev total energy = -25.49945947 Ry Harris-Foulkes estimate = -25.49946003 Ry estimated scf accuracy < 0.00000095 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs End of self-consistent calculation k = 0.0000-0.0000 0.1439 ( 531 PWs) bands (ev): -7.0989 1.8057 5.6498 5.6498 6.5650 10.0433 10.5907 10.5907 14.5476 k =-0.1404-0.2432 0.2398 ( 522 PWs) bands (ev): -6.0745 -0.8265 4.0225 5.7245 8.0847 8.3414 9.0623 11.9275 13.9679 k = 0.2808 0.4863-0.0480 ( 520 PWs) bands (ev): -4.5446 -3.1732 4.6180 4.7962 6.2689 9.3598 9.6756 10.4575 15.6841 k = 0.1404 0.2432 0.0480 ( 525 PWs) bands (ev): -6.5202 0.2171 4.7713 5.3480 6.7436 9.4501 10.2873 11.5041 13.4898 k =-0.2808 0.0000 0.3357 ( 519 PWs) bands (ev): -5.6995 -0.5914 3.0011 4.0769 5.3514 10.2454 12.0016 12.0881 13.7829 k = 0.1404 0.7295 0.0480 ( 510 PWs) bands (ev): -4.1140 -2.5402 1.8876 2.8847 6.2306 9.9489 12.5469 13.7749 14.0633 k = 0.0000 0.4863 0.1439 ( 521 PWs) bands (ev): -4.9757 -2.1641 2.8477 4.8075 6.1537 9.4365 11.2153 12.2497 13.7477 k = 0.5616-0.0000-0.2398 ( 510 PWs) bands (ev): -4.4401 -1.8680 1.8807 3.5434 4.1645 9.8415 13.0114 14.3340 14.9881 k = 0.0000 0.0000 0.4316 ( 522 PWs) bands (ev): -5.8905 -1.5358 5.8281 5.8281 7.0503 8.5173 8.5173 9.6441 15.7630 k = 0.4212 0.7295 0.1439 ( 520 PWs) bands (ev): -4.8706 -2.0576 2.1486 4.6659 5.9674 10.0862 10.4357 13.2425 15.2663 the Fermi energy is 8.1474 ev ! total energy = -25.49945971 Ry Harris-Foulkes estimate = -25.49945973 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00072369 atom 2 type 1 force = -0.00000000 0.00000000 -0.00072369 Total force = 0.001023 Total SCF correction = 0.000137 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 1.09 0.00000429 0.00000000 -0.00000000 0.63 0.00 -0.00 -0.00000000 0.00000429 -0.00000000 -0.00 0.63 -0.00 -0.00000000 -0.00000000 0.00001371 -0.00 -0.00 2.02 Entering Dynamics; it = 14 time = 0.09438 pico-seconds new lattice vectors (alat unit) : 0.593651357 -0.000000000 0.870216702 -0.296825483 0.514117107 0.870216707 -0.296825483 -0.514117107 0.870216707 new unit-cell volume = 274.5103 (a.u.)^3 new positions in cryst coord As 0.272035264 0.272035254 0.272035254 As -0.272035264 -0.272035254 -0.272035254 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.710188876 As -0.000000112 0.000000000 -0.710188876 Ekin = 0.00027106 Ry T = 405.0 K Etot = -25.49918865 new unit-cell volume = 274.51030 a.u.^3 ( 40.67823 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593651357 -0.000000000 0.870216702 -0.296825483 0.514117107 0.870216707 -0.296825483 -0.514117107 0.870216707 ATOMIC_POSITIONS (crystal) As 0.272035264 0.272035254 0.272035254 As -0.272035264 -0.272035254 -0.272035254 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.01760, renormalised to 10.00000 total cpu time spent up to now is 7.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs k = 0.0000 0.0000 0.1436 band energies (ev): -7.1087 1.7761 5.6353 5.6353 6.5373 10.0142 10.5646 10.5646 14.5258 k =-0.1404-0.2431 0.2394 band energies (ev): -6.0859 -0.8439 3.9983 5.7049 8.0630 8.3138 9.0442 11.8948 13.9415 k = 0.2807 0.4863-0.0479 band energies (ev): -4.5569 -3.1866 4.5918 4.7784 6.2471 9.3298 9.6534 10.4192 15.6393 k = 0.1404 0.2431 0.0479 band energies (ev): -6.5299 0.1971 4.7566 5.3221 6.7153 9.4208 10.2575 11.4747 13.4597 k =-0.2807 0.0000 0.3352 band energies (ev): -5.7126 -0.6131 2.9828 4.0651 5.3328 10.2202 11.9750 12.0624 13.7580 k = 0.1404 0.7294 0.0479 band energies (ev): -4.1296 -2.5548 1.8738 2.8655 6.2068 9.9265 12.5210 13.7399 14.0297 k = 0.0000 0.4863 0.1436 band energies (ev): -4.9872 -2.1797 2.8305 4.7875 6.1237 9.4073 11.1856 12.2212 13.7185 k = 0.5615-0.0000-0.2394 band energies (ev): -4.4538 -1.8869 1.8647 3.5314 4.1438 9.8125 12.9794 14.3030 14.9497 k = 0.0000 0.0000 0.4309 band energies (ev): -5.9057 -1.5555 5.8134 5.8134 7.0309 8.5009 8.5009 9.6213 15.7260 k = 0.4211 0.7294 0.1436 band energies (ev): -4.8882 -2.0737 2.1345 4.6518 5.9500 10.0669 10.4108 13.2145 15.2327 the Fermi energy is 8.1256 ev total energy = -25.49946121 Ry Harris-Foulkes estimate = -25.50976480 Ry estimated scf accuracy < 0.00000127 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8.1 secs k = 0.0000 0.0000 0.1436 band energies (ev): -7.1113 1.7723 5.6315 5.6315 6.5357 10.0118 10.5633 10.5633 14.5323 k =-0.1404-0.2431 0.2394 band energies (ev): -6.0891 -0.8474 3.9987 5.7003 8.0625 8.3131 9.0460 11.8931 13.9467 k = 0.2807 0.4863-0.0479 band energies (ev): -4.5609 -3.1894 4.5930 4.7753 6.2480 9.3290 9.6550 10.4201 15.6462 k = 0.1404 0.2431 0.0479 band energies (ev): -6.5326 0.1920 4.7539 5.3219 6.7149 9.4208 10.2563 11.4739 13.4663 k =-0.2807 0.0000 0.3352 band energies (ev): -5.7164 -0.6163 2.9821 4.0635 5.3358 10.2215 11.9710 12.0598 13.7620 k = 0.1404 0.7294 0.0479 band energies (ev): -4.1345 -2.5586 1.8756 2.8675 6.2066 9.9250 12.5230 13.7370 14.0305 k = 0.0000 0.4863 0.1436 band energies (ev): -4.9906 -2.1842 2.8300 4.7904 6.1225 9.4090 11.1831 12.2197 13.7231 k = 0.5615-0.0000-0.2394 band energies (ev): -4.4581 -1.8922 1.8685 3.5300 4.1455 9.8160 12.9769 14.3048 14.9452 k = 0.0000 0.0000 0.4309 band energies (ev): -5.9101 -1.5550 5.8096 5.8096 7.0275 8.5017 8.5017 9.6237 15.7317 k = 0.4211 0.7294 0.1436 band energies (ev): -4.8938 -2.0739 2.1351 4.6496 5.9518 10.0658 10.4076 13.2110 15.2393 the Fermi energy is 8.1251 ev total energy = -25.49946359 Ry Harris-Foulkes estimate = -25.49946413 Ry estimated scf accuracy < 0.00000137 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.1 secs k = 0.0000 0.0000 0.1436 band energies (ev): -7.1102 1.7730 5.6328 5.6328 6.5365 10.0131 10.5643 10.5643 14.5323 k =-0.1404-0.2431 0.2394 band energies (ev): -6.0879 -0.8465 3.9993 5.7019 8.0635 8.3134 9.0462 11.8940 13.9471 k = 0.2807 0.4863-0.0479 band energies (ev): -4.5596 -3.1885 4.5934 4.7767 6.2485 9.3298 9.6552 10.4205 15.6462 k = 0.1404 0.2431 0.0479 band energies (ev): -6.5315 0.1932 4.7551 5.3224 6.7154 9.4213 10.2576 11.4745 13.4663 k =-0.2807 0.0000 0.3352 band energies (ev): -5.7151 -0.6156 2.9832 4.0645 5.3357 10.2225 11.9722 12.0608 13.7619 k = 0.1404 0.7294 0.0479 band energies (ev): -4.1331 -2.5575 1.8761 2.8679 6.2071 9.9259 12.5238 13.7381 14.0309 k = 0.0000 0.4863 0.1436 band energies (ev): -4.9894 -2.1830 2.8311 4.7904 6.1231 9.4093 11.1841 12.2207 13.7234 k = 0.5615-0.0000-0.2394 band energies (ev): -4.4568 -1.8907 1.8684 3.5310 4.1458 9.8168 12.9777 14.3050 14.9462 k = 0.0000 0.0000 0.4309 band energies (ev): -5.9086 -1.5549 5.8110 5.8110 7.0292 8.5022 8.5022 9.6234 15.7322 k = 0.4211 0.7294 0.1436 band energies (ev): -4.8921 -2.0737 2.1359 4.6508 5.9521 10.0664 10.4087 13.2121 15.2393 the Fermi energy is 8.1261 ev total energy = -25.49946358 Ry Harris-Foulkes estimate = -25.49946367 Ry estimated scf accuracy < 0.00000027 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 8.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1436 ( 531 PWs) bands (ev): -7.1098 1.7735 5.6333 5.6333 6.5369 10.0135 10.5647 10.5647 14.5323 k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev): -6.0874 -0.8460 3.9996 5.7025 8.0639 8.3138 9.0464 11.8944 13.9472 k = 0.2807 0.4863-0.0479 ( 520 PWs) bands (ev): -4.5590 -3.1880 4.5937 4.7772 6.2487 9.3302 9.6554 10.4208 15.6462 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5310 0.1938 4.7556 5.3228 6.7157 9.4217 10.2580 11.4749 13.4664 k =-0.2807 0.0000 0.3352 ( 519 PWs) bands (ev): -5.7145 -0.6151 2.9835 4.0649 5.3358 10.2228 11.9727 12.0612 13.7620 k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev): -4.1325 -2.5570 1.8764 2.8681 6.2074 9.9263 12.5241 13.7386 14.0312 k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev): -4.9889 -2.1824 2.8314 4.7906 6.1235 9.4095 11.1846 12.2212 13.7235 k = 0.5615-0.0000-0.2394 ( 510 PWs) bands (ev): -4.4562 -1.8901 1.8686 3.5314 4.1460 9.8170 12.9782 14.3053 14.9467 k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev): -5.9081 -1.5546 5.8115 5.8115 7.0297 8.5024 8.5024 9.6236 15.7323 k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev): -4.8915 -2.0734 2.1362 4.6512 5.9524 10.0668 10.4092 13.2126 15.2394 the Fermi energy is 8.1265 ev ! total energy = -25.49946354 Ry Harris-Foulkes estimate = -25.49946359 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00095875 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00095875 Total force = 0.001356 Total SCF correction = 0.000212 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.02 -0.00000115 -0.00000000 0.00000000 -0.17 -0.00 0.00 0.00000000 -0.00000115 -0.00000000 0.00 -0.17 -0.00 0.00000000 0.00000000 0.00000267 0.00 0.00 0.39 Entering Dynamics; it = 15 time = 0.10164 pico-seconds new lattice vectors (alat unit) : 0.593642561 -0.000000000 0.870246727 -0.296821085 0.514109489 0.870246733 -0.296821085 -0.514109489 0.870246733 new unit-cell volume = 274.5116 (a.u.)^3 new positions in cryst coord As 0.272093332 0.272093322 0.272093322 As -0.272093332 -0.272093322 -0.272093322 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.710364981 As -0.000000112 0.000000000 -0.710364981 Ekin = 0.00000242 Ry T = 376.1 K Etot = -25.49946111 new unit-cell volume = 274.51163 a.u.^3 ( 40.67843 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593642561 -0.000000000 0.870246727 -0.296821085 0.514109489 0.870246733 -0.296821085 -0.514109489 0.870246733 ATOMIC_POSITIONS (crystal) As 0.272093332 0.272093322 0.272093322 As -0.272093332 -0.272093322 -0.272093322 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00005, renormalised to 10.00000 total cpu time spent up to now is 8.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.2 total cpu time spent up to now is 8.4 secs k = 0.0000-0.0000 0.1436 band energies (ev): -7.1105 1.7755 5.6321 5.6321 6.5385 10.0100 10.5644 10.5644 14.5341 k =-0.1404-0.2431 0.2394 band energies (ev): -6.0883 -0.8450 3.9993 5.6991 8.0641 8.3146 9.0508 11.8959 13.9459 k = 0.2808 0.4863-0.0479 band energies (ev): -4.5600 -3.1877 4.5937 4.7746 6.2498 9.3294 9.6595 10.4237 15.6472 k = 0.1404 0.2431 0.0479 band energies (ev): -6.5316 0.1940 4.7541 5.3236 6.7152 9.4254 10.2549 11.4770 13.4688 k =-0.2808-0.0000 0.3352 band energies (ev): -5.7157 -0.6134 2.9818 4.0640 5.3390 10.2194 11.9735 12.0620 13.7664 k = 0.1404 0.7294 0.0479 band energies (ev): -4.1339 -2.5567 1.8762 2.8687 6.2080 9.9282 12.5227 13.7384 14.0336 k = 0.0000 0.4863 0.1436 band energies (ev): -4.9895 -2.1827 2.8298 4.7926 6.1226 9.4134 11.1860 12.2200 13.7240 k = 0.5615 0.0000-0.2394 band energies (ev): -4.4570 -1.8914 1.8708 3.5304 4.1478 9.8135 12.9805 14.3102 14.9491 k = 0.0000 0.0000 0.4309 band energies (ev): -5.9100 -1.5513 5.8094 5.8094 7.0281 8.5044 8.5044 9.6257 15.7318 k = 0.4211 0.7294 0.1436 band energies (ev): -4.8940 -2.0700 2.1351 4.6496 5.9540 10.0691 10.4083 13.2118 15.2411 the Fermi energy is 8.1268 ev total energy = -25.49946518 Ry Harris-Foulkes estimate = -25.49949373 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8.5 secs End of self-consistent calculation k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev): -7.1108 1.7757 5.6317 5.6317 6.5384 10.0096 10.5641 10.5641 14.5342 k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev): -6.0886 -0.8450 3.9993 5.6985 8.0637 8.3150 9.0512 11.8957 13.9457 k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev): -4.5604 -3.1879 4.5938 4.7741 6.2499 9.3292 9.6598 10.4239 15.6473 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5319 0.1938 4.7537 5.3237 6.7154 9.4255 10.2543 11.4771 13.4689 k =-0.2808-0.0000 0.3352 ( 519 PWs) bands (ev): -5.7161 -0.6133 2.9814 4.0637 5.3394 10.2189 11.9732 12.0619 13.7668 k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev): -4.1343 -2.5568 1.8761 2.8688 6.2082 9.9280 12.5223 13.7382 14.0337 k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev): -4.9898 -2.1830 2.8294 4.7930 6.1226 9.4136 11.1858 12.2196 13.7240 k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev): -4.4573 -1.8919 1.8712 3.5301 4.1480 9.8131 12.9805 14.3105 14.9490 k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev): -5.9105 -1.5508 5.8090 5.8090 7.0272 8.5044 8.5044 9.6264 15.7316 k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev): -4.8947 -2.0696 2.1348 4.6493 5.9542 10.0691 10.4080 13.2115 15.2412 the Fermi energy is 8.1264 ev ! total energy = -25.49946520 Ry Harris-Foulkes estimate = -25.49946522 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00060429 atom 2 type 1 force = -0.00000000 0.00000000 -0.00060429 Total force = 0.000855 Total SCF correction = 0.000141 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.08 -0.00000056 -0.00000000 0.00000000 -0.08 -0.00 0.00 0.00000000 -0.00000056 -0.00000000 0.00 -0.08 -0.00 0.00000000 -0.00000000 0.00000270 0.00 -0.00 0.40 Entering Dynamics; it = 16 time = 0.10890 pico-seconds new lattice vectors (alat unit) : 0.593629490 -0.000000000 0.870307232 -0.296814550 0.514098170 0.870307238 -0.296814550 -0.514098170 0.870307238 new unit-cell volume = 274.5186 (a.u.)^3 new positions in cryst coord As 0.272162275 0.272162266 0.272162266 As -0.272162275 -0.272162266 -0.272162266 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.710594376 As -0.000000112 0.000000000 -0.710594376 Ekin = 0.00000427 Ry T = 351.1 K Etot = -25.49946093 new unit-cell volume = 274.51863 a.u.^3 ( 40.67946 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593629490 -0.000000000 0.870307232 -0.296814550 0.514098170 0.870307238 -0.296814550 -0.514098170 0.870307238 ATOMIC_POSITIONS (crystal) As 0.272162275 0.272162266 0.272162266 As -0.272162275 -0.272162266 -0.272162266 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00025, renormalised to 10.00000 total cpu time spent up to now is 8.7 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 3.6 total cpu time spent up to now is 8.8 secs End of self-consistent calculation k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev): -7.1126 1.7767 5.6292 5.6292 6.5393 10.0043 10.5628 10.5628 14.5361 k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev): -6.0907 -0.8449 3.9979 5.6934 8.0632 8.3150 9.0559 11.8963 13.9436 k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev): -4.5627 -3.1885 4.5930 4.7700 6.2504 9.3273 9.6640 10.4261 15.6477 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5336 0.1927 4.7511 5.3237 6.7138 9.4290 10.2495 11.4786 13.4713 k =-0.2808-0.0000 0.3351 ( 519 PWs) bands (ev): -5.7186 -0.6125 2.9784 4.0618 5.3426 10.2141 11.9730 12.0617 13.7714 k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev): -4.1372 -2.5576 1.8753 2.8688 6.2080 9.9293 12.5199 13.7367 14.0355 k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev): -4.9915 -2.1844 2.8266 4.7947 6.1204 9.4173 11.1863 12.2171 13.7239 k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev): -4.4593 -1.8947 1.8733 3.5280 4.1494 9.8082 12.9821 14.3155 14.9503 k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev): -5.9140 -1.5478 5.8055 5.8055 7.0242 8.5061 8.5061 9.6283 15.7304 k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev): -4.8990 -2.0664 2.1328 4.6465 5.9556 10.0710 10.4058 13.2094 15.2427 the Fermi energy is 8.1258 ev ! total energy = -25.49946630 Ry Harris-Foulkes estimate = -25.49961545 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00023942 atom 2 type 1 force = -0.00000000 0.00000000 -0.00023942 Total force = 0.000339 Total SCF correction = 0.000301 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.34 0.00000180 0.00000000 -0.00000000 0.26 0.00 -0.00 0.00000000 0.00000180 -0.00000000 0.00 0.26 -0.00 -0.00000000 -0.00000000 0.00000337 -0.00 -0.00 0.50 Entering Dynamics; it = 17 time = 0.11616 pico-seconds new lattice vectors (alat unit) : 0.593639454 -0.000000000 0.870405845 -0.296819532 0.514106798 0.870405850 -0.296819532 -0.514106798 0.870405850 new unit-cell volume = 274.5590 (a.u.)^3 new positions in cryst coord As 0.272235517 0.272235507 0.272235507 As -0.272235517 -0.272235507 -0.272235507 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.710866141 As -0.000000112 0.000000000 -0.710866141 Ekin = 0.00000539 Ry T = 329.1 K Etot = -25.49946091 new unit-cell volume = 274.55895 a.u.^3 ( 40.68544 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593639454 -0.000000000 0.870405845 -0.296819532 0.514106798 0.870405850 -0.296819532 -0.514106798 0.870405850 ATOMIC_POSITIONS (crystal) As 0.272235517 0.272235507 0.272235507 As -0.272235517 -0.272235507 -0.272235507 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00147, renormalised to 10.00000 total cpu time spent up to now is 9.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 9.1 secs End of self-consistent calculation k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev): -7.1154 1.7766 5.6249 5.6249 6.5386 9.9963 10.5594 10.5594 14.5365 k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev): -6.0940 -0.8459 3.9954 5.6858 8.0603 8.3140 9.0599 11.8948 13.9393 k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev): -4.5664 -3.1902 4.5911 4.7638 6.2495 9.3232 9.6674 10.4271 15.6461 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5362 0.1901 4.7466 5.3226 6.7110 9.4311 10.2417 11.4785 13.4721 k =-0.2808 0.0000 0.3351 ( 519 PWs) bands (ev): -5.7224 -0.6125 2.9736 4.0583 5.3454 10.2064 11.9703 12.0595 13.7749 k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev): -4.1417 -2.5595 1.8734 2.8679 6.2068 9.9288 12.5149 13.7327 14.0356 k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev): -4.9945 -2.1873 2.8220 4.7961 6.1168 9.4199 11.1847 12.2121 13.7219 k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev): -4.4627 -1.8995 1.8753 3.5244 4.1502 9.8007 12.9819 14.3191 14.9494 k = 0.0000 0.0000 0.4308 ( 522 PWs) bands (ev): -5.9190 -1.5446 5.7999 5.7999 7.0178 8.5064 8.5064 9.6297 15.7264 k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev): -4.9053 -2.0632 2.1293 4.6419 5.9558 10.0715 10.4012 13.2047 15.2423 the Fermi energy is 8.1229 ev ! total energy = -25.49946664 Ry Harris-Foulkes estimate = -25.50032528 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.00013850 atom 2 type 1 force = 0.00000000 0.00000000 0.00013850 Total force = 0.000196 Total SCF correction = 0.000035 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.43 0.00000206 0.00000000 -0.00000000 0.30 0.00 -0.00 0.00000000 0.00000206 -0.00000000 0.00 0.30 -0.00 -0.00000000 0.00000000 0.00000465 -0.00 0.00 0.68 Entering Dynamics; it = 18 time = 0.12342 pico-seconds new lattice vectors (alat unit) : 0.593655189 -0.000000000 0.870556870 -0.296827399 0.514120425 0.870556876 -0.296827399 -0.514120425 0.870556876 new unit-cell volume = 274.6211 (a.u.)^3 new positions in cryst coord As 0.272233124 0.272233115 0.272233115 As -0.272233124 -0.272233115 -0.272233115 new positions in cart coord (alat unit) As 0.000000112 0.000000000 0.710983236 As -0.000000112 0.000000000 -0.710983236 Ekin = 0.00000565 Ry T = 309.8 K Etot = -25.49946099 new unit-cell volume = 274.62115 a.u.^3 ( 40.69466 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593655189 -0.000000000 0.870556870 -0.296827399 0.514120425 0.870556876 -0.296827399 -0.514120425 0.870556876 ATOMIC_POSITIONS (crystal) As 0.272233124 0.272233115 0.272233115 As -0.272233124 -0.272233115 -0.272233115 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 10.00226, renormalised to 10.00000 total cpu time spent up to now is 9.3 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.4 total cpu time spent up to now is 9.5 secs End of self-consistent calculation k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev): -7.1164 1.7725 5.6233 5.6233 6.5349 9.9933 10.5563 10.5563 14.5339 k =-0.1404-0.2431 0.2393 ( 522 PWs) bands (ev): -6.0951 -0.8483 3.9926 5.6839 8.0577 8.3103 9.0571 11.8906 13.9366 k = 0.2807 0.4863-0.0479 ( 520 PWs) bands (ev): -4.5677 -3.1919 4.5880 4.7621 6.2468 9.3197 9.6642 10.4220 15.6409 k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev): -6.5372 0.1874 4.7451 5.3194 6.7076 9.4270 10.2387 11.4746 13.4684 k =-0.2807-0.0000 0.3350 ( 519 PWs) bands (ev): -5.7238 -0.6156 2.9718 4.0571 5.3427 10.2041 11.9667 12.0562 13.7713 k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev): -4.1434 -2.5614 1.8720 2.8657 6.2038 9.9258 12.5122 13.7284 14.0312 k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev): -4.9958 -2.1892 2.8203 4.7934 6.1132 9.4159 11.1808 12.2088 13.7185 k = 0.5615 0.0000-0.2393 ( 510 PWs) bands (ev): -4.4643 -1.9016 1.8731 3.5232 4.1475 9.7981 12.9775 14.3146 14.9441 k = 0.0000-0.0000 0.4308 ( 522 PWs) bands (ev): -5.9205 -1.5476 5.7985 5.7985 7.0158 8.5042 8.5042 9.6263 15.7223 k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev): -4.9071 -2.0658 2.1280 4.6405 5.9535 10.0688 10.3982 13.2013 15.2383 the Fermi energy is 8.1204 ev ! total energy = -25.49946688 Ry Harris-Foulkes estimate = -25.50079080 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 0.00000000 -0.00006814 atom 2 type 1 force = 0.00000000 -0.00000000 0.00006814 Total force = 0.000096 Total SCF correction = 0.000195 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 0.10 0.00000034 -0.00000000 -0.00000000 0.05 -0.00 -0.00 -0.00000000 0.00000034 -0.00000000 -0.00 0.05 -0.00 -0.00000000 -0.00000000 0.00000134 -0.00 -0.00 0.20 Wentzcovitch Damped Cell Dynamics Minimization: convergence achieved, Efinal= -25.49946688 ------------------------------------------------------------------------ Final estimate of lattice vectors (input alat units) 0.593655189 -0.000000000 0.870556870 -0.296827399 0.514120425 0.870556876 -0.296827399 -0.514120425 0.870556876 final unit-cell volume = 274.6211 (a.u.)^3 input alat = 7.0103 (a.u.) Begin final coordinates new unit-cell volume = 274.62115 a.u.^3 ( 40.69466 Ang^3 ) CELL_PARAMETERS (alat= 7.01033623) 0.593655189 -0.000000000 0.870556870 -0.296827399 0.514120425 0.870556876 -0.296827399 -0.514120425 0.870556876 ATOMIC_POSITIONS (crystal) As 0.272233124 0.272233115 0.272233115 As -0.272233124 -0.272233115 -0.272233115 End final coordinates Writing output data file pwscf.save init_run : 0.12s CPU 0.15s WALL ( 1 calls) electrons : 5.80s CPU 5.90s WALL ( 19 calls) update_pot : 1.09s CPU 1.11s WALL ( 18 calls) forces : 0.45s CPU 0.45s WALL ( 19 calls) stress : 0.94s CPU 0.94s WALL ( 19 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 4.94s CPU 5.00s WALL ( 96 calls) sum_band : 0.73s CPU 0.76s WALL ( 96 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 109 calls) mix_rho : 0.02s CPU 0.02s WALL ( 96 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 2310 calls) cegterg : 4.84s CPU 4.91s WALL ( 960 calls) Called by sum_band: Called by *egterg: h_psi : 3.79s CPU 3.77s WALL ( 3133 calls) g_psi : 0.01s CPU 0.02s WALL ( 2163 calls) cdiaghg : 0.39s CPU 0.42s WALL ( 2883 calls) Called by h_psi: h_psi:pot : 3.77s CPU 3.76s WALL ( 3133 calls) h_psi:calbec : 0.12s CPU 0.10s WALL ( 3133 calls) vloc_psi : 3.54s CPU 3.57s WALL ( 3133 calls) add_vuspsi : 0.10s CPU 0.08s WALL ( 3133 calls) General routines calbec : 0.14s CPU 0.13s WALL ( 4083 calls) fft : 0.05s CPU 0.07s WALL ( 542 calls) fftw : 3.82s CPU 3.88s WALL ( 55066 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.55s CPU 0.57s WALL ( 55608 calls) PWSCF : 9.42s CPU 9.61s WALL This run was terminated on: 16: 4:18 9Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=