Program PWSCF v.6.4.1 starts on 17Sep2019 at 8:31:40 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 24 processors MPI processes distributed on 1 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 6 Waiting for input... Reading input from standard input 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 50 33 10 4144 2259 412 Max 51 34 11 4159 2280 431 Sum 301 199 61 24905 13597 2507 bravais-lattice index = 4 lattice parameter (alat) = 3.7949 a.u. unit-cell volume = 282.8232 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 3.794916 celldm(2)= 0.000000 celldm(3)= 5.975550 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.975550 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.167349 ) PseudoPot. # 1 for C read from file: ./C_pbe_v1.2.uspp.F.UPF MD5 check sum: d1aef80898a10debaa0f26306b886e00 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 atomic species valence mass pseudopotential C 4.00 12.01078 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886752 0.0000000 ) number of k points= 65 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032000 k( 2) = ( 0.0000000 0.0461880 0.0000000), wk = 0.0192000 k( 3) = ( 0.0000000 0.0923760 0.0000000), wk = 0.0192000 k( 4) = ( 0.0000000 0.1385641 0.0000000), wk = 0.0192000 k( 5) = ( 0.0000000 0.1847521 0.0000000), wk = 0.0192000 k( 6) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0192000 k( 7) = ( 0.0000000 0.2771281 0.0000000), wk = 0.0192000 k( 8) = ( 0.0000000 0.3233162 0.0000000), wk = 0.0192000 k( 9) = ( 0.0000000 0.3695042 0.0000000), wk = 0.0192000 k( 10) = ( 0.0000000 0.4156922 0.0000000), wk = 0.0192000 k( 11) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0192000 k( 12) = ( 0.0000000 0.5080682 0.0000000), wk = 0.0192000 k( 13) = ( 0.0000000 0.5542563 0.0000000), wk = 0.0192000 k( 14) = ( 0.0400000 0.0692820 0.0000000), wk = 0.0192000 k( 15) = ( 0.0400000 0.1154701 0.0000000), wk = 0.0384000 k( 16) = ( 0.0400000 0.1616581 0.0000000), wk = 0.0384000 k( 17) = ( 0.0400000 0.2078461 0.0000000), wk = 0.0384000 k( 18) = ( 0.0400000 0.2540341 0.0000000), wk = 0.0384000 k( 19) = ( 0.0400000 0.3002221 0.0000000), wk = 0.0384000 k( 20) = ( 0.0400000 0.3464102 0.0000000), wk = 0.0384000 k( 21) = ( 0.0400000 0.3925982 0.0000000), wk = 0.0384000 k( 22) = ( 0.0400000 0.4387862 0.0000000), wk = 0.0384000 k( 23) = ( 0.0400000 0.4849742 0.0000000), wk = 0.0384000 k( 24) = ( 0.0400000 0.5311622 0.0000000), wk = 0.0384000 k( 25) = ( 0.0400000 0.5773503 0.0000000), wk = 0.0192000 k( 26) = ( 0.0800000 0.1385641 0.0000000), wk = 0.0192000 k( 27) = ( 0.0800000 0.1847521 0.0000000), wk = 0.0384000 k( 28) = ( 0.0800000 0.2309401 0.0000000), wk = 0.0384000 k( 29) = ( 0.0800000 0.2771281 0.0000000), wk = 0.0384000 k( 30) = ( 0.0800000 0.3233162 0.0000000), wk = 0.0384000 k( 31) = ( 0.0800000 0.3695042 0.0000000), wk = 0.0384000 k( 32) = ( 0.0800000 0.4156922 0.0000000), wk = 0.0384000 k( 33) = ( 0.0800000 0.4618802 0.0000000), wk = 0.0384000 k( 34) = ( 0.0800000 0.5080682 0.0000000), wk = 0.0384000 k( 35) = ( 0.0800000 0.5542563 0.0000000), wk = 0.0384000 k( 36) = ( 0.1200000 0.2078461 0.0000000), wk = 0.0192000 k( 37) = ( 0.1200000 0.2540341 0.0000000), wk = 0.0384000 k( 38) = ( 0.1200000 0.3002221 0.0000000), wk = 0.0384000 k( 39) = ( 0.1200000 0.3464102 0.0000000), wk = 0.0384000 k( 40) = ( 0.1200000 0.3925982 0.0000000), wk = 0.0384000 k( 41) = ( 0.1200000 0.4387862 0.0000000), wk = 0.0384000 k( 42) = ( 0.1200000 0.4849742 0.0000000), wk = 0.0384000 k( 43) = ( 0.1200000 0.5311622 0.0000000), wk = 0.0384000 k( 44) = ( 0.1200000 0.5773503 0.0000000), wk = 0.0192000 k( 45) = ( 0.1600000 0.2771281 0.0000000), wk = 0.0192000 k( 46) = ( 0.1600000 0.3233162 0.0000000), wk = 0.0384000 k( 47) = ( 0.1600000 0.3695042 0.0000000), wk = 0.0384000 k( 48) = ( 0.1600000 0.4156922 0.0000000), wk = 0.0384000 k( 49) = ( 0.1600000 0.4618802 0.0000000), wk = 0.0384000 k( 50) = ( 0.1600000 0.5080682 0.0000000), wk = 0.0384000 k( 51) = ( 0.1600000 0.5542563 0.0000000), wk = 0.0384000 k( 52) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0192000 k( 53) = ( 0.2000000 0.3925982 0.0000000), wk = 0.0384000 k( 54) = ( 0.2000000 0.4387862 0.0000000), wk = 0.0384000 k( 55) = ( 0.2000000 0.4849742 0.0000000), wk = 0.0384000 k( 56) = ( 0.2000000 0.5311622 0.0000000), wk = 0.0384000 k( 57) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0192000 k( 58) = ( 0.2400000 0.4156922 0.0000000), wk = 0.0192000 k( 59) = ( 0.2400000 0.4618802 0.0000000), wk = 0.0384000 k( 60) = ( 0.2400000 0.5080682 0.0000000), wk = 0.0384000 k( 61) = ( 0.2400000 0.5542563 0.0000000), wk = 0.0384000 k( 62) = ( 0.2800000 0.4849742 0.0000000), wk = 0.0192000 k( 63) = ( 0.2800000 0.5311622 0.0000000), wk = 0.0384000 k( 64) = ( 0.2800000 0.5773503 0.0000000), wk = 0.0192000 k( 65) = ( 0.3200000 0.5542563 0.0000000), wk = 0.0192000 Dense grid: 24905 G-vectors FFT dimensions: ( 24, 24, 125) Smooth grid: 13597 G-vectors FFT dimensions: ( 18, 18, 108) Estimated max dynamical RAM per process > 4.28 MB Estimated total dynamical RAM > 102.83 MB Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 2.959E-05 0.000E+00 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 1.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 negative rho (up, down): 7.534E-05 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -22.27140093 Ry Harris-Foulkes estimate = -22.81970513 Ry estimated scf accuracy < 0.80449040 Ry iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 1.330E-04 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -22.40651527 Ry Harris-Foulkes estimate = -22.40724163 Ry estimated scf accuracy < 0.00454435 Ry iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 4.4 negative rho (up, down): 1.996E-04 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -22.40782687 Ry Harris-Foulkes estimate = -22.40775119 Ry estimated scf accuracy < 0.00018267 Ry iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 3.9 negative rho (up, down): 1.894E-04 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -22.40784738 Ry Harris-Foulkes estimate = -22.40784524 Ry estimated scf accuracy < 0.00000279 Ry iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.4 negative rho (up, down): 1.837E-04 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -22.40784834 Ry Harris-Foulkes estimate = -22.40784830 Ry estimated scf accuracy < 0.00000007 Ry iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.73E-10, avg # of iterations = 2.0 negative rho (up, down): 1.843E-04 0.000E+00 total cpu time spent up to now is 2.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -22.8138 -10.6724 -0.0134 -0.0134 2.8174 3.9905 4.5334 7.7288 k = 0.0000 0.0462 0.0000 ( 1723 PWs) bands (ev): -22.7621 -10.5997 -0.2303 -0.1718 2.8944 4.0693 4.6109 7.8069 k = 0.0000 0.0924 0.0000 ( 1715 PWs) bands (ev): -22.6069 -10.3816 -0.8516 -0.6099 3.1262 4.3056 4.8437 8.0411 k = 0.0000 0.1386 0.0000 ( 1691 PWs) bands (ev): -22.3488 -10.0192 -1.8028 -1.2408 3.5136 4.6992 5.2330 8.4311 k = 0.0000 0.1848 0.0000 ( 1695 PWs) bands (ev): -21.9888 -9.5137 -2.9927 -1.9718 4.0567 5.2499 5.7791 8.9759 k = 0.0000 0.2309 0.0000 ( 1685 PWs) bands (ev): -21.5280 -8.8677 -4.3366 -2.7282 4.7552 5.9567 6.4820 9.6733 k = 0.0000 0.2771 0.0000 ( 1685 PWs) bands (ev): -20.9683 -8.0850 -5.7669 -3.4572 5.6086 6.8179 7.3416 10.5156 k = 0.0000 0.3233 0.0000 ( 1679 PWs) bands (ev): -20.3122 -7.2322 -7.1719 -4.1233 6.6162 7.8273 8.3577 11.4288 k = 0.0000 0.3695 0.0000 ( 1680 PWs) bands (ev): -19.5634 -8.6944 -6.1391 -4.7031 7.7773 8.9321 9.5299 10.5914 k = 0.0000 0.4157 0.0000 ( 1686 PWs) bands (ev): -18.7280 -10.1232 -5.1810 -5.0065 8.4138 9.0907 10.4715 10.8580 k = 0.0000 0.4619 0.0000 ( 1692 PWs) bands (ev): -17.8184 -11.4900 -5.5467 -3.8167 6.6021 10.5551 11.9053 12.3414 k = 0.0000 0.5081 0.0000 ( 1696 PWs) bands (ev): -16.8693 -12.7492 -5.7938 -2.6748 5.0072 12.1682 13.5347 13.9786 k = 0.0000 0.5543 0.0000 ( 1682 PWs) bands (ev): -16.0408 -13.7342 -5.9183 -1.8607 3.9611 13.9263 15.3198 15.7491 k = 0.0400 0.0693 0.0000 ( 1723 PWs) bands (ev): -22.6586 -10.4543 -0.6326 -0.4866 3.0489 4.2268 4.7661 7.9631 k = 0.0400 0.1155 0.0000 ( 1705 PWs) bands (ev): -22.4520 -10.1640 -1.3845 -1.0541 3.3587 4.5418 5.0773 8.2752 k = 0.0400 0.1617 0.0000 ( 1692 PWs) bands (ev): -22.1429 -9.7300 -2.4272 -1.7596 3.8244 5.0140 5.5453 8.7426 k = 0.0400 0.2078 0.0000 ( 1693 PWs) bands (ev): -21.7325 -9.1542 -3.6760 -2.5164 4.4455 5.6428 6.1700 9.3641 k = 0.0400 0.2540 0.0000 ( 1694 PWs) bands (ev): -21.2222 -8.4396 -5.0519 -3.2644 5.2217 6.4271 6.9515 10.1358 k = 0.0400 0.3002 0.0000 ( 1681 PWs) bands (ev): -20.6142 -7.5911 -6.4927 -3.9630 6.1524 7.3639 7.8895 11.0389 k = 0.0400 0.3464 0.0000 ( 1676 PWs) bands (ev): -19.9116 -7.9521 -6.6167 -4.5849 7.2369 8.4383 8.9839 11.4181 k = 0.0400 0.3926 0.0000 ( 1677 PWs) bands (ev): -19.1189 -9.3953 -5.5309 -5.1118 8.4743 9.1872 10.0471 10.2342 k = 0.0400 0.4388 0.0000 ( 1689 PWs) bands (ev): -18.2446 -10.7929 -5.5317 -4.3622 7.5058 9.8634 11.2090 11.6402 k = 0.0400 0.4850 0.0000 ( 1688 PWs) bands (ev): -17.3082 -12.1117 -5.8366 -3.1758 5.7727 11.4024 12.7523 13.2010 k = 0.0400 0.5312 0.0000 ( 1690 PWs) bands (ev): -16.3791 -13.2734 -6.0213 -2.1436 4.3990 13.0885 14.4594 14.9143 k = 0.0400 0.5774 0.0000 ( 1686 PWs) bands (ev): -15.8425 -13.8881 -6.0832 -1.6809 3.8209 14.9037 14.9301 16.3379 k = 0.0800 0.1386 0.0000 ( 1695 PWs) bands (ev): -22.1943 -9.8022 -2.1493 -1.7719 3.7472 4.9353 5.4675 8.6649 k = 0.0800 0.1848 0.0000 ( 1697 PWs) bands (ev): -21.8349 -9.2977 -3.1663 -2.5815 4.2913 5.4858 6.0146 9.2093 k = 0.0800 0.2309 0.0000 ( 1694 PWs) bands (ev): -21.3750 -8.6529 -4.4044 -3.3635 4.9906 6.1924 6.7184 9.9065 k = 0.0800 0.2771 0.0000 ( 1683 PWs) bands (ev): -20.8163 -7.8717 -5.7701 -4.0917 5.8446 7.0535 7.5786 10.7497 k = 0.0800 0.3233 0.0000 ( 1675 PWs) bands (ev): -20.1615 -7.1936 -6.9603 -4.7475 6.8525 8.0634 8.5952 11.6531 k = 0.0800 0.3695 0.0000 ( 1679 PWs) bands (ev): -19.4143 -8.6275 -5.9291 -5.3146 8.0137 9.1650 9.7679 10.5389 k = 0.0800 0.4157 0.0000 ( 1683 PWs) bands (ev): -18.5807 -10.0368 -5.7806 -4.7978 8.4291 9.3269 10.6693 11.0964 k = 0.0800 0.4619 0.0000 ( 1691 PWs) bands (ev): -17.6729 -11.3902 -6.1367 -3.6079 6.6327 10.7909 12.1161 12.5802 k = 0.0800 0.5081 0.0000 ( 1691 PWs) bands (ev): -16.7250 -12.6412 -6.3770 -2.4623 5.0529 12.4032 13.7400 14.2186 k = 0.0800 0.5543 0.0000 ( 1682 PWs) bands (ev): -15.8946 -13.6248 -6.4980 -1.6404 4.0087 14.1605 15.5097 16.0073 k = 0.1200 0.2078 0.0000 ( 1695 PWs) bands (ev): -21.4259 -8.7241 -4.0199 -3.5657 4.9139 6.1141 6.6408 9.8299 k = 0.1200 0.2540 0.0000 ( 1686 PWs) bands (ev): -20.9176 -8.0124 -5.1363 -4.4337 5.6913 6.8980 7.4237 10.6017 k = 0.1200 0.3002 0.0000 ( 1687 PWs) bands (ev): -20.3120 -7.1673 -6.4564 -5.1412 6.6227 7.8349 8.3628 11.5089 k = 0.1200 0.3464 0.0000 ( 1681 PWs) bands (ev): -19.6123 -7.8447 -6.1967 -5.7458 7.7076 8.9114 9.4579 11.2832 k = 0.1200 0.3926 0.0000 ( 1681 PWs) bands (ev): -18.8230 -9.2406 -6.2514 -5.1144 8.9448 9.2746 10.2981 10.7088 k = 0.1200 0.4388 0.0000 ( 1683 PWs) bands (ev): -17.9525 -10.6057 -6.6521 -3.9474 7.5086 10.3329 11.6249 12.1151 k = 0.1200 0.4850 0.0000 ( 1693 PWs) bands (ev): -17.0196 -11.9028 -6.9424 -2.7579 5.8237 11.8700 13.1619 13.6764 k = 0.1200 0.5312 0.0000 ( 1686 PWs) bands (ev): -16.0909 -13.0540 -7.1180 -1.7125 4.4700 13.5528 14.8358 15.3917 k = 0.1200 0.5774 0.0000 ( 1692 PWs) bands (ev): -15.5485 -13.6712 -7.1769 -1.2368 3.8899 15.3594 15.3929 16.4676 k = 0.1600 0.2771 0.0000 ( 1680 PWs) bands (ev): -20.3623 -7.2365 -5.9134 -5.5727 6.5463 7.7584 8.2854 11.4462 k = 0.1600 0.3233 0.0000 ( 1681 PWs) bands (ev): -19.7116 -7.0866 -6.3377 -6.3311 7.5548 8.7695 9.3031 11.7883 k = 0.1600 0.3695 0.0000 ( 1686 PWs) bands (ev): -18.9693 -8.4287 -6.8864 -5.3063 8.7158 9.8074 10.1872 10.4765 k = 0.1600 0.4157 0.0000 ( 1689 PWs) bands (ev): -18.1414 -9.7792 -7.3267 -4.1803 8.2812 10.0278 11.2765 11.8052 k = 0.1600 0.4619 0.0000 ( 1698 PWs) bands (ev): -17.2396 -11.0923 -7.6612 -2.9909 6.5919 11.4889 12.7244 13.2886 k = 0.1600 0.5081 0.0000 ( 1694 PWs) bands (ev): -16.2961 -12.3181 -7.8864 -1.8332 5.0813 13.0957 14.2862 14.9261 k = 0.1600 0.5543 0.0000 ( 1698 PWs) bands (ev): -15.4614 -13.2962 -7.9997 -0.9824 4.0486 14.8425 15.8275 16.6990 k = 0.2000 0.3464 0.0000 ( 1672 PWs) bands (ev): -19.0181 -7.6761 -7.5833 -5.3706 8.6396 9.8537 10.3176 10.3991 k = 0.2000 0.3926 0.0000 ( 1683 PWs) bands (ev): -18.2365 -8.9359 -8.1032 -4.2985 8.7665 9.8753 11.0822 11.6502 k = 0.2000 0.4388 0.0000 ( 1686 PWs) bands (ev): -17.3746 -10.2371 -8.4761 -3.1384 7.1931 11.2601 12.4364 13.0558 k = 0.2000 0.4850 0.0000 ( 1690 PWs) bands (ev): -16.4504 -11.4895 -8.7459 -1.9439 5.6763 12.7904 13.8624 14.6150 k = 0.2000 0.5312 0.0000 ( 1700 PWs) bands (ev): -15.5255 -12.6166 -8.9092 -0.8652 4.3921 14.4604 15.1191 16.3260 k = 0.2000 0.5774 0.0000 ( 1702 PWs) bands (ev): -14.9745 -13.2358 -8.9639 -0.3510 3.8073 15.5872 16.2104 16.3082 k = 0.2400 0.4157 0.0000 ( 1682 PWs) bands (ev): -17.4200 -9.4607 -9.2417 -3.1888 7.4286 11.1838 12.3314 12.9782 k = 0.2400 0.4619 0.0000 ( 1687 PWs) bands (ev): -16.5314 -10.6228 -9.6323 -2.0076 6.0564 12.6376 13.6095 14.4593 k = 0.2400 0.5081 0.0000 ( 1691 PWs) bands (ev): -15.6006 -11.7928 -9.8487 -0.8287 4.7362 14.2307 14.5354 16.0917 k = 0.2400 0.5543 0.0000 ( 1696 PWs) bands (ev): -14.7681 -12.7492 -9.9563 0.0985 3.7329 14.7597 15.9499 17.7618 k = 0.2800 0.4850 0.0000 ( 1696 PWs) bands (ev): -15.6300 -11.0939 -10.5842 -0.8227 4.8815 14.1540 14.3013 16.0136 k = 0.2800 0.5312 0.0000 ( 1694 PWs) bands (ev): -14.7301 -12.0016 -10.8979 0.3222 3.7458 14.2399 15.7966 17.7156 k = 0.2800 0.5774 0.0000 ( 1696 PWs) bands (ev): -14.1920 -12.5788 -10.9674 0.9711 3.1001 14.1443 17.4652 17.6148 k = 0.3200 0.5543 0.0000 ( 1692 PWs) bands (ev): -13.9992 -12.1328 -11.6962 1.4424 2.7204 13.9035 17.4576 19.0865 the Fermi energy is 2.1155 ev ! total energy = -22.40784835 Ry Harris-Foulkes estimate = -22.40784835 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.79376322 Ry hartree contribution = 92.34807880 Ry xc contribution = -8.28656423 Ry ewald contribution = 73.32440029 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations negative rho (up, down): 1.843E-04 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure negative rho (up, down): 1.843E-04 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 1112.64 0.01134661 0.00000000 0.00000000 1669.14 0.00 0.00 0.00000000 0.01134661 0.00000000 0.00 1669.14 0.00 0.00000000 0.00000000 -0.00000250 0.00 0.00 -0.37 Writing output data file c.save/ init_run : 0.15s CPU 0.49s WALL ( 1 calls) electrons : 1.10s CPU 1.32s WALL ( 1 calls) forces : 0.04s CPU 0.06s WALL ( 1 calls) stress : 0.07s CPU 0.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.16s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) hinit0 : 0.04s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 0.90s CPU 1.01s WALL ( 6 calls) sum_band : 0.13s CPU 0.17s WALL ( 6 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 7 calls) newd : 0.01s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.04s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 255 calls) cegterg : 0.75s CPU 0.82s WALL ( 102 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 102 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 0.60s CPU 0.66s WALL ( 456 calls) s_psi : 0.01s CPU 0.01s WALL ( 456 calls) g_psi : 0.00s CPU 0.00s WALL ( 337 calls) cdiaghg : 0.08s CPU 0.18s WALL ( 439 calls) Called by h_psi: h_psi:pot : 0.59s CPU 0.65s WALL ( 456 calls) h_psi:calbec : 0.01s CPU 0.05s WALL ( 456 calls) vloc_psi : 0.56s CPU 0.58s WALL ( 456 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 456 calls) General routines calbec : 0.03s CPU 0.06s WALL ( 643 calls) fft : 0.04s CPU 0.12s WALL ( 114 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.60s CPU 0.63s WALL ( 5750 calls) interpolate : 0.01s CPU 0.01s WALL ( 7 calls) Parallel routines fft_scatt_xy : 0.06s CPU 0.07s WALL ( 5877 calls) fft_scatt_yz : 0.09s CPU 0.11s WALL ( 5877 calls) PWSCF : 1.42s CPU 3.37s WALL This run was terminated on: 8:31:44 17Sep2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=