Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Oct2016 at 16:51:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 637 637 199 10417 10417 1837 bravais-lattice index = 2 lattice parameter (alat) = 10.6921 a.u. unit-cell volume = 305.5804 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0) nstep = 500 celldm(1)= 10.692070 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ge read from file: /u/gabriel/espresso-5.3.0/pseudo/Ge_GTH_LDA_fromCP2K.UPF MD5 check sum: b3482a6ebbe6c4b44d4a1780bb5b482c Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 72 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593 k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593 k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593 k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778 k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778 k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778 k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778 k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778 k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778 k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778 k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778 k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778 k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778 k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778 k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778 k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778 k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778 k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778 k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778 k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778 k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778 k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778 k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889 k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444 k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778 k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778 k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778 k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889 k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444 k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778 k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889 k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722 k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556 k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556 k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556 k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778 k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778 k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556 k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556 k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556 k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556 k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556 k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778 k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778 k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556 k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556 k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556 k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778 k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778 k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556 k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778 k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889 k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778 k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556 k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778 k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778 k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556 k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778 k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889 k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444 Dense grid: 10417 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 1323, 16) NL pseudopotentials 0.57 Mb ( 1323, 28) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.08 Mb ( 10417) G-vector shells 0.08 Mb ( 10417) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 1323, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 16) Arrays for rho mixing 4.00 Mb ( 32768, 8) Initial potential from superposition of free atoms Starting from uniform charge Starting wfc are random total cpu time spent up to now is 1.2 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 6.6 secs total energy = -15.83909613 Ry Harris-Foulkes estimate = -16.91750607 Ry estimated scf accuracy < 1.90941391 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 8.7 secs total energy = -15.98512329 Ry Harris-Foulkes estimate = -15.99129438 Ry estimated scf accuracy < 0.02598652 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.4 secs total energy = -15.98865555 Ry Harris-Foulkes estimate = -15.98840528 Ry estimated scf accuracy < 0.00077022 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 3.0 total cpu time spent up to now is 13.9 secs total energy = -15.98869084 Ry Harris-Foulkes estimate = -15.98870367 Ry estimated scf accuracy < 0.00002420 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 1.7 total cpu time spent up to now is 16.1 secs total energy = -15.98869379 Ry Harris-Foulkes estimate = -15.98869379 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 2.3 total cpu time spent up to now is 18.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.3126 5.3845 5.4354 5.4354 5.4354 8.0352 8.0352 8.0352 11.7789 14.9599 14.9599 16.3152 16.3152 16.3152 19.1377 30.1680 k =-0.0833 0.0833-0.0833 ( 1309 PWs) bands (ev): -7.2286 3.8651 5.2727 5.2727 6.3713 8.2554 8.2554 8.3985 12.2460 14.3945 14.3945 15.8878 17.1955 17.1955 19.8744 28.2869 k =-0.1667 0.1667-0.1667 ( 1315 PWs) bands (ev): -6.9804 2.2386 4.9251 4.9251 6.3698 8.7201 8.7201 9.5729 13.2140 13.8311 13.8311 15.4516 18.7549 18.7549 21.4482 26.0025 k =-0.2500 0.2500-0.2500 ( 1323 PWs) bands (ev): -6.5801 0.6959 4.5713 4.5713 6.0744 9.1048 9.1048 11.0315 13.4390 13.8099 13.8099 16.3175 20.5762 20.5762 23.2801 23.7041 k =-0.3333 0.3333-0.3333 ( 1308 PWs) bands (ev): -6.0613 -0.6667 4.2921 4.2921 5.8030 9.2446 9.2446 12.4414 13.2571 14.4563 14.4563 17.7908 21.2631 21.2631 22.2161 22.8147 k =-0.4167 0.4167-0.4167 ( 1305 PWs) bands (ev): -5.5255 -1.7183 4.1177 4.1177 5.6282 9.2307 9.2307 12.6298 14.4510 15.6300 15.6300 17.7051 19.2842 19.2842 22.6785 25.0194 k = 0.5000-0.5000 0.5000 ( 1308 PWs) bands (ev): -5.2560 -2.1611 4.0587 4.0587 5.5684 9.2084 9.2084 12.5528 15.9113 16.4314 16.7471 16.7471 17.8970 17.8970 24.2189 25.9964 k = 0.0000 0.1667 0.0000 ( 1299 PWs) bands (ev): -7.2004 3.7999 4.9765 4.9765 6.9699 7.6825 8.6384 8.6384 12.3854 13.6148 15.0812 16.5501 16.5501 17.1975 20.2524 28.0971 k =-0.0833 0.2500-0.0833 ( 1311 PWs) bands (ev): -7.0064 2.5802 4.5834 4.6492 7.2448 7.7753 9.1993 9.4853 12.9512 13.2521 14.7583 16.1270 17.5760 18.5092 21.6429 26.0023 k =-0.1667 0.3333-0.1667 ( 1317 PWs) bands (ev): -6.6548 1.1189 4.2349 4.2384 6.9860 8.3323 9.6503 10.4846 12.9526 14.0495 14.5912 16.1941 19.2411 20.3419 23.3870 23.5758 k =-0.2500 0.4167-0.2500 ( 1315 PWs) bands (ev): -6.1693 -0.2629 3.8352 3.9913 6.6904 8.7687 9.7984 11.3620 13.6282 14.1938 15.0659 17.4191 20.8629 21.5967 21.7190 22.4382 k =-0.3333 0.5000-0.3333 ( 1314 PWs) bands (ev): -5.6187 -1.4165 3.5162 3.8748 6.4659 8.9371 9.7056 12.3265 13.8286 15.3461 16.1046 17.6735 19.0954 20.9907 22.5295 23.4567 k = 0.5833-0.4167 0.5833 ( 1311 PWs) bands (ev): -5.2135 -2.1002 3.3115 3.8903 6.3466 9.0246 9.5467 12.8404 14.6689 16.2166 16.7287 16.9804 18.0618 19.6076 23.8325 25.8357 k = 0.5000-0.3333 0.5000 ( 1300 PWs) bands (ev): -5.3100 -1.9466 3.2363 4.0323 6.3430 9.1569 9.4134 12.8927 14.6072 15.3046 16.2837 17.5978 18.9547 19.6216 23.0839 25.0346 k = 0.4167-0.2500 0.4167 ( 1306 PWs) bands (ev): -5.8028 -1.0644 3.3013 4.2871 6.4533 9.2892 9.3204 12.3618 13.7931 14.0249 16.2061 17.6294 19.9290 21.5997 21.9867 22.8580 k = 0.3333-0.1667 0.3333 ( 1315 PWs) bands (ev): -6.3446 0.1803 3.5172 4.6277 6.6593 9.0642 9.3356 11.2421 13.2484 13.7747 15.1246 16.9807 20.2384 21.3164 22.1774 23.7473 k = 0.2500-0.0833 0.2500 ( 1318 PWs) bands (ev): -6.7895 1.5878 3.9020 4.9986 6.8902 8.6682 8.8970 10.2950 13.1227 13.6761 14.2809 16.2351 18.3163 20.2969 22.5716 23.5274 k = 0.1667-0.0000 0.1667 ( 1311 PWs) bands (ev): -7.0898 2.9508 4.5131 5.2762 6.8530 8.2893 8.3488 9.3338 12.8982 13.5730 14.2079 16.4836 16.8125 18.5953 20.9055 25.9995 k = 0.0000 0.3333 0.0000 ( 1311 PWs) bands (ev): -6.8663 2.2164 4.1675 4.1675 7.0204 8.1545 9.8716 9.8716 12.3138 13.7924 15.4453 17.2601 17.2601 18.0486 22.8991 25.5401 k =-0.0833 0.4167-0.0833 ( 1319 PWs) bands (ev): -6.5653 1.1962 3.7073 3.8080 7.0381 8.2586 10.3771 10.4677 12.5826 14.7008 15.4598 17.0715 18.3704 19.5517 23.5400 23.6231 k =-0.1667 0.5000-0.1667 ( 1315 PWs) bands (ev): -6.1199 -0.0110 3.1629 3.5639 7.1942 8.5614 10.3662 10.7400 13.8876 15.1530 15.7836 17.4808 20.0477 21.2969 21.5935 21.7165 k =-0.2500 0.5833-0.2500 ( 1304 PWs) bands (ev): -5.5762 -1.1451 2.6818 3.4591 7.1102 9.0705 10.6681 10.7248 14.8835 15.6143 16.6720 17.6773 19.0692 21.1151 22.2040 23.9259 k = 0.6667-0.3333 0.6667 ( 1310 PWs) bands (ev): -5.0800 -1.9746 2.3308 3.4997 7.0337 9.2303 10.4402 11.8456 14.6562 16.4510 16.7392 17.2512 18.4660 21.8373 23.4135 24.4602 k = 0.5833-0.2500 0.5833 ( 1299 PWs) bands (ev): -4.9901 -2.1070 2.1382 3.6799 7.0556 9.3199 10.1893 13.0070 14.0579 15.1562 15.8051 18.7077 20.0731 20.5770 22.9204 25.5606 k = 0.5000-0.1667 0.5000 ( 1299 PWs) bands (ev): -5.4073 -1.4437 2.1299 3.9817 7.1748 9.4819 9.9221 12.1612 13.8120 14.5453 16.4714 18.2355 20.0502 21.7548 22.0241 23.4918 k = 0.4167-0.0833 0.4167 ( 1318 PWs) bands (ev): -5.9593 -0.4012 2.3529 4.3668 7.3389 9.5467 9.5971 10.9639 12.9806 14.9331 16.3932 17.7421 19.3329 20.5254 23.7841 23.8089 k = 0.3333 0.0000 0.3333 ( 1313 PWs) bands (ev): -6.4415 0.6915 2.9100 4.7567 7.3677 9.0442 9.1868 10.5716 12.7849 14.7809 14.8217 17.3315 18.5715 21.1730 22.0823 24.1403 k = 0.0000 0.5000 0.0000 ( 1299 PWs) bands (ev): -6.3141 0.6796 3.4288 3.4288 6.4386 8.1692 11.2932 11.2932 12.5043 15.5398 16.0524 18.4525 18.4525 19.0940 23.1418 23.1418 k =-0.0833 0.5833-0.0833 ( 1309 PWs) bands (ev): -5.9126 -0.1928 2.9327 3.1634 6.5440 7.9906 11.3521 11.8276 13.7966 16.2954 16.4374 18.4731 19.6239 20.8677 21.3082 21.5628 k =-0.1667 0.6667-0.1667 ( 1296 PWs) bands (ev): -5.3905 -1.1431 2.2829 3.0407 6.7735 8.4958 11.0472 11.9034 15.5792 16.2864 17.2105 18.3539 19.1950 20.8832 21.4243 23.1802 k = 0.7500-0.2500 0.7500 ( 1301 PWs) bands (ev): -4.8442 -1.9680 1.7331 3.0699 6.8297 9.6710 10.8554 11.6803 15.3865 16.8606 17.1684 17.7851 18.9312 22.2672 23.4776 24.2783 k = 0.6667-0.1667 0.6667 ( 1304 PWs) bands (ev): -4.5838 -2.3109 1.3879 3.2476 6.9427 10.4258 11.3432 11.5305 13.8382 15.2116 17.2540 19.0376 20.5547 22.5581 22.9619 24.7295 k = 0.5833-0.0833 0.5833 ( 1306 PWs) bands (ev): -4.9036 -1.8838 1.3101 3.5565 7.1587 10.5000 10.9068 12.0307 13.3468 13.8811 17.4155 19.1906 20.8516 22.3519 22.4865 24.2479 k = 0.5000 0.0000 0.5000 ( 1312 PWs) bands (ev): -5.4518 -1.1167 1.5951 3.9573 7.3939 10.2753 10.5218 10.7416 13.1315 14.8737 17.3503 18.1132 19.3435 21.9256 23.3694 24.4389 k = 0.0000 0.6667 0.0000 ( 1299 PWs) bands (ev): -5.5534 -0.7969 2.8684 2.8684 6.0708 7.3819 12.7668 12.7668 13.8508 16.9031 17.2215 20.1117 20.1117 20.5310 20.9807 20.9807 k =-0.0833 0.7500-0.0833 ( 1303 PWs) bands (ev): -5.0612 -1.5544 2.4011 2.7140 6.2614 7.2679 12.7620 13.1946 15.3608 17.3189 17.5805 19.3630 19.8349 20.5384 21.4086 22.5193 k = 0.8333-0.1667 0.8333 ( 1300 PWs) bands (ev): -4.4957 -2.2811 1.7280 2.7136 6.4553 8.0933 12.4470 13.0808 15.7803 17.1392 17.3497 19.2135 19.4197 21.6077 22.8414 23.2191 k = 0.7500-0.0833 0.7500 ( 1305 PWs) bands (ev): -4.1084 -2.7095 1.2005 2.8668 6.5992 9.5484 12.1799 12.6517 14.0442 15.5351 18.6326 19.5711 20.8683 22.1876 23.1321 23.1892 k = 0.6667-0.0000 0.6667 ( 1300 PWs) bands (ev): -4.3673 -2.4207 1.0124 3.1595 6.8540 11.2164 11.8289 11.9212 12.5534 14.3919 18.9618 19.3329 21.0971 22.5637 23.3004 24.0755 k = 0.0000 0.8333 0.0000 ( 1298 PWs) bands (ev): -4.5976 -2.1897 2.5225 2.5225 5.9673 6.6358 14.1668 14.1668 15.4553 17.8693 17.9979 19.1398 19.1399 20.9214 22.2366 22.2366 k = 0.9167-0.0833 0.9167 ( 1306 PWs) bands (ev): -4.0323 -2.8462 2.1327 2.4845 6.1958 6.7637 14.1312 14.3616 16.1932 17.2513 17.6461 19.1919 19.4156 20.7907 22.2466 23.6297 k = 0.8333 0.0000 0.8333 ( 1310 PWs) bands (ev): -3.6548 -3.2057 1.5409 2.6027 6.3429 7.9353 13.5570 13.7882 14.7573 16.3084 18.2637 20.4031 20.5799 21.3585 22.3725 22.3885 k = 0.0000-1.0000 0.0000 ( 1298 PWs) bands (ev): -3.4673 -3.4673 2.4059 2.4059 6.1527 6.1527 14.9360 14.9360 16.9623 16.9623 18.2276 18.2276 19.3372 19.3372 24.6437 24.6698 k =-0.1667 0.3333 0.0000 ( 1319 PWs) bands (ev): -6.7594 1.6724 3.7056 4.5734 7.6937 7.7012 9.6325 10.1861 12.6980 14.0882 14.6965 16.9403 17.6040 19.8285 23.1560 23.5245 k =-0.2500 0.4167-0.0833 ( 1313 PWs) bands (ev): -6.3604 0.4772 3.0910 4.2860 7.5225 8.3226 10.0995 10.4635 13.1451 14.6079 15.3522 17.1385 19.2211 21.2421 21.6826 23.7763 k =-0.3333 0.5000-0.1667 ( 1311 PWs) bands (ev): -5.8421 -0.7336 2.7302 3.9584 7.3015 8.7895 10.1875 11.0873 14.0581 14.5710 16.5753 17.5433 19.7951 21.0674 22.0465 23.8177 k = 0.5833-0.4167 0.7500 ( 1306 PWs) bands (ev): -5.3022 -1.7238 2.5422 3.7214 7.1449 8.8805 10.1788 12.1673 14.3590 15.3876 16.3658 17.8786 19.1313 21.3387 22.5780 24.0323 k = 0.5000-0.3333 0.6667 ( 1306 PWs) bands (ev): -5.0272 -2.1535 2.4843 3.6359 7.0899 8.8714 10.1623 13.0080 14.1665 15.4662 16.7169 17.2928 19.6369 20.3230 23.7914 25.0572 k =-0.1667 0.5000 0.0000 ( 1313 PWs) bands (ev): -6.2150 0.3604 2.9857 3.6489 7.1218 8.2857 10.4071 11.1509 13.3082 15.5363 15.8025 17.8013 18.8984 20.9315 21.3089 23.2612 k =-0.2500 0.5833-0.0833 ( 1303 PWs) bands (ev): -5.7303 -0.6325 2.4000 3.3722 7.4218 8.6158 10.1385 11.5860 14.4035 15.7720 16.7730 18.0765 19.6096 20.5167 21.7696 23.0623 k = 0.6667-0.3333 0.8333 ( 1301 PWs) bands (ev): -5.1752 -1.5821 1.9849 3.1768 7.4545 9.2524 10.2989 11.6411 15.1562 15.7933 17.0296 18.0115 19.3695 21.1045 23.0292 24.1782 k = 0.5833-0.2500 0.7500 ( 1302 PWs) bands (ev): -4.7598 -2.1882 1.7234 3.1595 7.4964 9.2557 11.1934 11.8573 13.8388 16.4719 16.9498 17.4543 20.2820 22.3789 23.2521 24.3517 k = 0.5000-0.1667 0.6667 ( 1300 PWs) bands (ev): -4.8734 -2.0278 1.6336 3.3237 7.6297 9.1847 11.0965 12.1969 13.5105 15.2489 16.6842 18.8170 20.7882 21.5489 22.5825 24.7801 k = 0.4167-0.0833 0.5833 ( 1306 PWs) bands (ev): -5.3816 -1.2582 1.7687 3.6316 7.8249 9.0955 10.4654 11.4137 13.9642 14.9313 17.0691 18.3407 19.6356 21.4955 22.6830 24.0435 k = 0.3333 0.0000 0.5000 ( 1314 PWs) bands (ev): -5.9221 -0.3353 2.2246 4.0060 7.9522 8.5962 10.1778 10.8031 13.3236 15.5090 16.2524 18.1767 18.9796 20.3530 23.1285 23.9421 k =-0.1667 0.6667-0.0000 ( 1308 PWs) bands (ev): -5.4675 -0.9514 2.4638 2.8930 6.7391 7.7890 11.3650 12.7064 14.7090 16.7446 17.1592 19.1273 19.5749 20.6622 21.0490 23.2191 k = 0.7500-0.2500 0.9167 ( 1303 PWs) bands (ev): -4.9197 -1.7478 1.8963 2.6871 7.0827 8.3317 11.0307 13.0139 15.6829 16.1331 18.0912 18.4650 19.7713 20.5887 22.2458 23.3799 k = 0.6667-0.1667 0.8333 ( 1297 PWs) bands (ev): -4.4100 -2.3880 1.4039 2.6897 7.2091 9.6508 10.7330 12.7321 14.2316 16.9069 17.6103 18.3885 20.6311 22.1247 23.3009 23.9419 k = 0.5833-0.0833 0.7500 ( 1299 PWs) bands (ev): -4.3651 -2.4349 1.1452 2.8810 7.4086 10.4087 11.3731 11.7518 13.2570 15.3326 18.3362 19.1199 21.3087 21.9047 23.7005 23.8012 k = 0.5000 0.0000 0.6667 ( 1303 PWs) bands (ev): -4.8354 -1.8827 1.2330 3.2194 7.6883 10.0692 10.6130 12.2385 13.4660 14.2678 18.4049 18.6416 20.5032 22.4234 22.7288 24.1804 k = 0.8333-0.1667 1.0000 ( 1306 PWs) bands (ev): -4.5350 -2.2345 2.1783 2.3862 6.6007 7.1465 12.7025 14.0607 16.1481 16.4956 18.2154 19.1769 19.7198 20.9805 21.7489 22.5335 k = 0.7500-0.0833 0.9167 ( 1299 PWs) bands (ev): -3.9717 -2.8482 1.6254 2.3385 6.8992 8.0255 12.3619 13.5646 15.2807 16.9901 17.7230 19.4345 21.0191 21.2852 22.5534 23.3886 k = 0.6667 0.0000 0.8333 ( 1304 PWs) bands (ev): -3.8752 -2.9231 1.1808 2.5320 7.1020 9.5690 12.0054 12.0886 14.4193 15.8466 18.6349 19.9866 21.2497 21.4695 23.1483 23.3722 k =-0.1667-1.0000-0.0000 ( 1304 PWs) bands (ev): -3.4445 -3.4445 2.1487 2.1487 6.7338 6.7338 13.9930 13.9930 16.5405 16.5405 18.3264 18.3264 20.6981 20.6982 23.2967 23.2967 k = 0.6667-0.3333 1.0000 ( 1300 PWs) bands (ev): -5.2186 -1.3564 1.7691 3.0202 8.2244 8.6318 9.7802 12.5284 14.7283 15.3403 17.8335 18.5822 19.3658 21.4803 21.7909 23.5917 k = 0.5833-0.2500 0.9167 ( 1300 PWs) bands (ev): -4.6663 -2.0787 1.4214 2.7066 8.4369 9.0913 10.0927 12.7249 13.9095 15.7509 18.0808 18.6610 20.7473 21.1675 22.8364 24.5109 k = 0.5000-0.1667 0.8333 ( 1302 PWs) bands (ev): -4.3628 -2.4490 1.3161 2.5868 8.4586 9.0466 11.5219 11.5397 13.4790 17.2652 17.2996 18.0066 21.6901 22.2785 23.1335 23.9131 k = 0.6667-0.1667 1.0000 ( 1306 PWs) bands (ev): -4.3620 -2.3803 1.5941 2.2191 8.0580 8.4154 10.6564 13.2929 14.9831 16.3112 18.4370 19.2136 20.3228 21.5074 21.6188 24.5973 k = 0.5833-0.0833 0.9167 ( 1296 PWs) bands (ev): -3.9052 -2.8565 1.3249 2.0695 8.3690 9.7095 10.3395 11.7263 15.0214 17.0790 17.7245 19.2757 21.0183 22.2128 22.7552 23.7112 k = 0.5000 0.0000 0.8333 ( 1297 PWs) bands (ev): -4.1224 -2.6266 1.2071 2.2815 8.6220 9.9066 10.2368 11.4860 14.5542 16.0629 18.5685 19.4648 20.5405 21.5708 23.4429 24.3606 k =-0.3333-1.0000 0.0000 ( 1300 PWs) bands (ev): -3.3971 -3.3971 1.7364 1.7364 8.1256 8.1256 12.0119 12.0119 16.4135 16.4135 18.4194 18.4194 22.2480 22.2480 22.6594 22.6594 k =-0.5000-1.0000 0.0000 ( 1316 PWs) bands (ev): -3.3726 -3.3726 1.5611 1.5611 9.7774 9.7774 10.1341 10.1341 16.4082 16.4082 18.4649 18.4649 22.0338 22.0338 22.7202 22.7203 highest occupied, lowest unoccupied level (ev): 5.4354 5.4354 ! total energy = -15.98869381 Ry Harris-Foulkes estimate = -15.98869381 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.63951311 Ry hartree contribution = 1.16680461 Ry xc contribution = -4.67301360 Ry ewald contribution = -16.12199793 Ry convergence has been achieved in 6 iterations Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -29.49 -0.00020050 0.00000000 -0.00000000 -29.49 0.00 -0.00 0.00000000 -0.00020050 -0.00000000 0.00 -29.49 -0.00 -0.00000000 -0.00000000 -0.00020050 -0.00 -0.00 -29.49 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -15.9886938125 Ry new trust radius = 0.0175247749 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 301.00814 a.u.^3 ( 44.60480 Ang^3 ) CELL_PARAMETERS (alat= 10.69207046) -0.497493719 -0.000000000 0.497493719 0.000000000 0.497493719 0.497493719 -0.497493719 0.497493719 -0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 0.000000000 -0.000000000 Ge 0.248746860 0.248746860 0.248746860 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 19.6 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.3 total cpu time spent up to now is 22.7 secs total energy = -15.98945284 Ry Harris-Foulkes estimate = -15.98956947 Ry estimated scf accuracy < 0.00024632 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 24.9 secs total energy = -15.98947274 Ry Harris-Foulkes estimate = -15.98947354 Ry estimated scf accuracy < 0.00000436 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 1.1 total cpu time spent up to now is 27.0 secs total energy = -15.98947296 Ry Harris-Foulkes estimate = -15.98947297 Ry estimated scf accuracy < 0.00000019 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 1.6 total cpu time spent up to now is 29.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.2708 5.5903 5.5903 5.5903 5.6814 8.1999 8.1999 8.1999 11.9783 15.1561 15.1561 16.5147 16.5147 16.5147 19.3694 30.6167 k =-0.0838 0.0838-0.0838 ( 1309 PWs) bands (ev): -7.1856 4.0576 5.4242 5.4242 6.6089 8.4242 8.4242 8.5817 12.4509 14.5808 14.5808 16.0833 17.4080 17.4080 20.1133 28.6870 k =-0.1675 0.1675-0.1675 ( 1315 PWs) bands (ev): -6.9339 2.4014 5.0704 5.0704 6.5878 8.8959 8.8959 9.7966 13.4255 14.0102 14.0102 15.6508 18.9857 18.9857 21.7028 26.3800 k =-0.2513 0.2513-0.2513 ( 1323 PWs) bands (ev): -6.5275 0.8328 4.7112 4.7112 6.2835 9.2824 9.2824 11.2778 13.6302 13.9922 13.9922 16.5590 20.8276 20.8276 23.5684 24.0070 k =-0.3350 0.3350-0.3350 ( 1308 PWs) bands (ev): -6.0002 -0.5522 4.4280 4.4280 6.0087 9.4175 9.4175 12.6759 13.4635 14.6531 14.6531 18.0777 21.5420 21.5420 22.5422 23.0860 k =-0.4188 0.4188-0.4188 ( 1305 PWs) bands (ev): -5.4540 -1.6224 4.2513 4.2513 5.8324 9.3983 9.3983 12.8041 14.7250 15.8477 15.8477 18.0222 19.5382 19.5382 22.9898 25.3142 k = 0.5025-0.5025 0.5025 ( 1308 PWs) bands (ev): -5.1783 -2.0742 4.1914 4.1914 5.7722 9.3741 9.3741 12.7229 16.1693 16.7726 16.9896 16.9896 18.1251 18.1251 24.5403 26.3530 k = 0.0000 0.1675 0.0000 ( 1299 PWs) bands (ev): -7.1570 4.0039 5.1214 5.1214 7.2160 7.8427 8.8151 8.8151 12.5919 13.7914 15.2785 16.7519 16.7519 17.4119 20.4959 28.4749 k =-0.0838 0.2513-0.0838 ( 1311 PWs) bands (ev): -6.9602 2.7573 4.7213 4.7943 7.4671 7.9493 9.3848 9.6896 13.1261 13.4661 14.9492 16.3267 17.7916 18.7364 21.9015 26.3467 k =-0.1675 0.3350-0.1675 ( 1317 PWs) bands (ev): -6.6034 1.2676 4.3676 4.3808 7.1953 8.5095 9.8394 10.6993 13.1451 14.2592 14.7816 16.4146 19.4760 20.5886 23.6725 23.8795 k =-0.2513 0.4188-0.2513 ( 1315 PWs) bands (ev): -6.1102 -0.1384 3.9733 4.1209 6.8950 8.9413 9.9827 11.5699 13.8462 14.3968 15.2685 17.6862 21.1302 21.8618 22.0229 22.7119 k =-0.3350 0.5025-0.3350 ( 1314 PWs) bands (ev): -5.5498 -1.3124 3.6502 4.0033 6.6684 9.1026 9.8824 12.5318 14.0316 15.5943 16.3277 17.9737 19.3467 21.2709 22.8431 23.7344 k = 0.5863-0.4188 0.5863 ( 1311 PWs) bands (ev): -5.1356 -2.0096 3.4421 4.0196 6.5486 9.1870 9.7182 13.0305 14.8969 16.4842 16.9691 17.2783 18.2935 19.8761 24.1494 26.1385 k = 0.5025-0.3350 0.5025 ( 1300 PWs) bands (ev): -5.2344 -1.8528 3.3644 4.1644 6.5459 9.3210 9.5835 13.0854 14.8559 15.5182 16.5417 17.8849 19.2202 19.8800 23.3922 25.3328 k = 0.4188-0.2513 0.4188 ( 1306 PWs) bands (ev): -5.7373 -0.9539 3.4282 4.4234 6.6584 9.4614 9.4912 12.5855 14.0043 14.2172 16.4443 17.9147 20.1965 21.8824 22.2820 23.1506 k = 0.3350-0.1675 0.3350 ( 1315 PWs) bands (ev): -6.2884 0.3125 3.6442 4.7696 6.8687 9.2391 9.5169 11.4693 13.4245 13.9789 15.3428 17.2279 20.4853 21.6044 22.4484 24.0787 k = 0.2513-0.0838 0.2513 ( 1318 PWs) bands (ev): -6.7401 1.7451 4.0308 5.1467 7.1089 8.8410 9.0831 10.5148 13.2932 13.8819 14.4888 16.4430 18.5404 20.5453 22.8390 23.8449 k = 0.1675-0.0000 0.1675 ( 1311 PWs) bands (ev): -7.0448 3.1323 4.6489 5.4290 7.0863 8.4572 8.5247 9.5363 13.1108 13.7483 14.3926 16.6906 17.0173 18.8247 21.1552 26.3467 k = 0.0000 0.3350 0.0000 ( 1311 PWs) bands (ev): -6.8181 2.3993 4.2982 4.2982 7.1725 8.4013 10.0683 10.0683 12.4906 14.0150 15.6458 17.4689 17.4689 18.2704 23.1726 25.8835 k =-0.0838 0.4188-0.0838 ( 1319 PWs) bands (ev): -6.5128 1.3595 3.8341 3.9332 7.1930 8.4874 10.5664 10.6717 12.7978 14.9318 15.6597 17.2827 18.5928 19.7873 23.8485 23.9536 k =-0.1675 0.5025-0.1675 ( 1315 PWs) bands (ev): -6.0605 0.1284 3.2854 3.6858 7.3630 8.7781 10.5379 10.9418 14.1415 15.3721 15.9925 17.7228 20.2916 21.5730 21.8700 22.0052 k =-0.2513 0.5863-0.2513 ( 1304 PWs) bands (ev): -5.5076 -1.0274 2.7995 3.5799 7.2882 9.2765 10.8616 10.9022 15.0985 15.8850 16.9015 17.9535 19.3192 21.3996 22.4672 24.2183 k = 0.6700-0.3350 0.6700 ( 1310 PWs) bands (ev): -5.0014 -1.8736 2.4439 3.6217 7.2171 9.4196 10.6266 12.0489 14.8673 16.7151 16.9768 17.5464 18.7048 22.1338 23.7282 24.7476 k = 0.5863-0.2513 0.5863 ( 1299 PWs) bands (ev): -4.9092 -2.0092 2.2472 3.8053 7.2456 9.5010 10.3721 13.2384 14.2802 15.3673 16.0349 19.0286 20.3374 20.8526 23.2143 25.8773 k = 0.5025-0.1675 0.5025 ( 1299 PWs) bands (ev): -5.3353 -1.3320 2.2358 4.1124 7.3729 9.6613 10.1048 12.3915 14.0010 14.7677 16.7149 18.5246 20.3121 22.0498 22.3120 23.7933 k = 0.4188-0.0838 0.4188 ( 1318 PWs) bands (ev): -5.8971 -0.2695 2.4575 4.5042 7.5469 9.7293 9.7842 11.1741 13.1529 15.1614 16.6628 17.9766 19.5873 20.7831 24.0832 24.1486 k = 0.3350 0.0000 0.3350 ( 1313 PWs) bands (ev): -6.3869 0.8413 3.0198 4.9010 7.5870 9.2219 9.3777 10.7736 12.9518 15.0124 15.0536 17.5475 18.8011 21.4627 22.3505 24.4340 k = 0.0000 0.5025 0.0000 ( 1299 PWs) bands (ev): -6.2580 0.8408 3.5479 3.5479 6.5835 8.3649 11.5106 11.5106 12.7383 15.7832 16.2584 18.6736 18.6736 19.3233 23.4572 23.4572 k =-0.0838 0.5863-0.0838 ( 1309 PWs) bands (ev): -5.8505 -0.0461 3.0446 3.2787 6.6911 8.1715 11.5690 12.0496 14.0630 16.5453 16.6501 18.7010 19.8585 21.1154 21.5915 21.8648 k =-0.1675 0.6700-0.1675 ( 1296 PWs) bands (ev): -5.3200 -1.0135 2.3855 3.1545 6.9258 8.6814 11.2587 12.1188 15.8721 16.5321 17.4440 18.6035 19.4461 21.1630 21.6779 23.4552 k = 0.7538-0.2513 0.7538 ( 1301 PWs) bands (ev): -4.7636 -1.8544 1.8279 3.1846 6.9861 9.8794 11.0539 11.8873 15.6393 17.0968 17.4625 18.0361 19.1766 22.5570 23.7533 24.6288 k = 0.6700-0.1675 0.6700 ( 1304 PWs) bands (ev): -4.4971 -2.2052 1.4769 3.3654 7.1052 10.6508 11.5454 11.7302 14.0783 15.4211 17.4895 19.3572 20.8256 22.8442 23.2732 25.0556 k = 0.5863-0.0838 0.5863 ( 1306 PWs) bands (ev): -4.8232 -1.7696 1.3958 3.6796 7.3314 10.7131 11.1069 12.2693 13.5588 14.0680 17.6539 19.4846 21.1421 22.6526 22.7820 24.5568 k = 0.5025 0.0000 0.5025 ( 1312 PWs) bands (ev): -5.3813 -0.9899 1.6839 4.0874 7.5825 10.4694 10.7325 10.9502 13.3053 15.1134 17.6204 18.3510 19.6065 22.2014 23.7021 24.7704 k = 0.0000 0.6700 0.0000 ( 1299 PWs) bands (ev): -5.4861 -0.6575 2.9792 2.9792 6.2106 7.5414 13.0056 13.0056 14.1296 17.1167 17.4908 20.3510 20.3510 20.7730 21.2699 21.2699 k =-0.0838 0.7538-0.0838 ( 1303 PWs) bands (ev): -4.9864 -1.4266 2.5035 2.8226 6.4037 7.4243 13.0074 13.4357 15.6575 17.5951 17.8096 19.6199 20.0937 20.8013 21.6620 22.7908 k = 0.8375-0.1675 0.8375 ( 1300 PWs) bands (ev): -4.4112 -2.1649 1.8179 2.8225 6.6003 8.2623 12.6895 13.3141 16.0553 17.3746 17.6560 19.4605 19.6694 21.8955 23.1234 23.4944 k = 0.7538-0.0838 0.7538 ( 1305 PWs) bands (ev): -4.0154 -2.6019 1.2806 2.9783 6.7484 9.7383 12.4187 12.8787 14.2912 15.7435 18.9416 19.8386 21.1440 22.4737 23.4231 23.5089 k = 0.6700 0.0000 0.6700 ( 1300 PWs) bands (ev): -4.2779 -2.3098 1.0892 3.2759 7.0114 11.4404 12.0685 12.1392 12.7602 14.5823 19.2558 19.5835 21.4043 22.8724 23.5848 24.4144 k = 0.0000 0.8375 0.0000 ( 1298 PWs) bands (ev): -4.5161 -2.0715 2.6283 2.6283 6.1046 6.7801 14.4302 14.4302 15.7573 18.1704 18.2215 19.4009 19.4009 21.1722 22.5000 22.5000 k = 0.9213-0.0838 0.9213 ( 1306 PWs) bands (ev): -3.9418 -2.7378 2.2306 2.5898 6.3355 6.9116 14.4011 14.6267 16.4827 17.5528 17.8800 19.4329 19.6947 21.0482 22.5167 23.9079 k = 0.8375 0.0000 0.8375 ( 1310 PWs) bands (ev): -3.5560 -3.1040 1.6267 2.7099 6.4855 8.1008 13.8237 14.0401 15.0096 16.5213 18.5876 20.6927 20.8519 21.6215 22.6588 22.6628 k = 0.0000-1.0050 0.0000 ( 1298 PWs) bands (ev): -3.3687 -3.3687 2.5100 2.5100 6.2910 6.2910 15.2201 15.2201 17.2741 17.2741 18.4669 18.4669 19.5733 19.5733 24.9356 24.9664 k =-0.1675 0.3350 0.0000 ( 1319 PWs) bands (ev): -6.7097 1.8387 3.8280 4.7162 7.8567 7.9339 9.8253 10.3865 12.8844 14.3136 14.8902 17.1512 17.8184 20.0696 23.4318 23.8425 k =-0.2513 0.4188-0.0838 ( 1313 PWs) bands (ev): -6.3046 0.6223 3.2071 4.4234 7.7296 8.5079 10.2940 10.6506 13.3509 14.8235 15.5814 17.3615 19.4556 21.5316 21.9444 24.1001 k =-0.3350 0.5025-0.1675 ( 1311 PWs) bands (ev): -5.7778 -0.6111 2.8460 4.0893 7.5074 8.9634 10.3768 11.2825 14.2759 14.7823 16.8303 17.8010 20.0567 21.3348 22.3358 24.1121 k = 0.5863-0.4188 0.7538 ( 1306 PWs) bands (ev): -5.2277 -1.6203 2.6588 3.8474 7.3498 9.0422 10.3666 12.3780 14.5642 15.6258 16.6145 18.1681 19.3876 21.6220 22.8796 24.3276 k = 0.5025-0.3350 0.6700 ( 1306 PWs) bands (ev): -4.9464 -2.0592 2.6013 3.7599 7.2944 9.0291 10.3488 13.2287 14.3819 15.6880 16.9652 17.5796 19.9203 20.5925 24.0979 25.3768 k =-0.1675 0.5025 0.0000 ( 1313 PWs) bands (ev): -6.1573 0.5126 3.0971 3.7739 7.2772 8.4996 10.5899 11.3660 13.5488 15.7772 16.0148 18.0188 19.1292 21.1818 21.5997 23.5779 k =-0.2513 0.5863-0.0838 ( 1303 PWs) bands (ev): -5.6649 -0.4973 2.5045 3.4917 7.5875 8.8267 10.3107 11.8030 14.6499 16.0076 17.0257 18.3122 19.8664 20.7737 22.0630 23.3356 k = 0.6700-0.3350 0.8375 ( 1301 PWs) bands (ev): -5.1001 -1.4652 2.0863 3.2921 7.6294 9.4607 10.4742 11.8518 15.3909 16.0514 17.2624 18.2961 19.6237 21.3763 23.3109 24.5172 k = 0.5863-0.2513 0.7538 ( 1302 PWs) bands (ev): -4.6759 -2.0843 1.8220 3.2744 7.6786 9.4395 11.4063 12.0642 14.0594 16.6887 17.2016 17.7430 20.5685 22.6752 23.5562 24.6556 k = 0.5025-0.1675 0.6700 ( 1300 PWs) bands (ev): -4.7919 -1.9205 1.7294 3.4418 7.8213 9.3584 11.3087 12.4189 13.7213 15.4745 16.9119 19.1245 21.0732 21.8218 22.8873 25.0918 k = 0.4188-0.0838 0.5863 ( 1306 PWs) bands (ev): -5.3099 -1.1354 1.8632 3.7556 8.0282 9.2699 10.6597 11.6254 14.1703 15.1676 17.3163 18.6171 19.8866 21.7824 22.9727 24.3755 k = 0.3350 0.0000 0.5025 ( 1314 PWs) bands (ev): -5.8595 -0.1972 2.3238 4.1374 8.1701 8.7722 10.3514 11.0125 13.5197 15.7505 16.5111 18.4047 19.2341 20.6102 23.4328 24.2448 k =-0.1675 0.6700-0.0000 ( 1308 PWs) bands (ev): -5.3986 -0.8154 2.5673 3.0035 6.8890 7.9600 11.5818 12.9450 14.9811 17.0058 17.3948 19.3564 19.8361 20.9169 21.3361 22.7374 k = 0.7538-0.2513 0.9213 ( 1303 PWs) bands (ev): -4.8418 -1.6243 1.9904 2.7936 7.2386 8.5092 11.2402 13.2559 15.9441 16.3989 18.3665 18.7025 20.0262 20.8523 22.5313 23.6821 k = 0.6700-0.1675 0.8375 ( 1297 PWs) bands (ev): -4.3222 -2.2763 1.4897 2.7965 7.3697 9.8498 10.9312 12.9723 14.4591 17.1560 17.9052 18.6274 20.9167 22.4104 23.6061 24.2388 k = 0.5863-0.0838 0.7538 ( 1299 PWs) bands (ev): -4.2755 -2.3251 1.2258 2.9912 7.5764 10.6169 11.5820 11.9764 13.4727 15.5566 18.5923 19.4165 21.5782 22.2163 24.0085 24.1158 k = 0.5025 0.0000 0.6700 ( 1303 PWs) bands (ev): -4.7545 -1.7643 1.3149 3.3357 7.8690 10.2658 10.8148 12.4789 13.6768 14.4727 18.6808 18.8847 20.8030 22.7151 23.0383 24.4913 k = 0.8375-0.1675 1.0050 ( 1306 PWs) bands (ev): -4.4519 -2.1165 2.2772 2.4879 6.7479 7.3007 12.9413 14.3261 16.4435 16.7532 18.4720 19.4449 19.9789 21.2292 22.0257 22.8159 k = 0.7538-0.0838 0.9213 ( 1299 PWs) bands (ev): -3.8789 -2.7394 1.7129 2.4396 7.0511 8.1930 12.5934 13.8203 15.5300 17.2562 18.0032 19.7078 21.2972 21.5519 22.8356 23.6944 k = 0.6700 0.0000 0.8375 ( 1304 PWs) bands (ev): -3.7784 -2.8172 1.2596 2.6364 7.2592 9.7590 12.2240 12.3214 14.6677 16.0712 18.9477 20.2585 21.5124 21.7528 23.4469 23.6893 k =-0.1675-1.0050 0.0000 ( 1304 PWs) bands (ev): -3.3448 -3.3448 2.2468 2.2468 6.8819 6.8819 14.2547 14.2547 16.8189 16.8189 18.5886 18.5886 20.9673 20.9673 23.5737 23.5737 k = 0.6700-0.3350 1.0050 ( 1300 PWs) bands (ev): -5.1450 -1.2286 1.8607 3.1325 8.3951 8.8479 9.9426 12.7663 14.9616 15.5826 18.1074 18.8260 19.6168 21.7690 22.0707 23.9090 k = 0.5863-0.2513 0.9213 ( 1300 PWs) bands (ev): -4.5828 -1.9625 1.5080 2.8125 8.6324 9.2751 10.2739 12.9712 14.1236 15.9962 18.3240 18.9527 21.0110 21.4573 23.1436 24.8212 k = 0.5025-0.1675 0.8375 ( 1302 PWs) bands (ev): -4.2731 -2.3402 1.4017 2.6903 8.6627 9.2099 11.7460 11.7488 13.6936 17.5227 17.5736 18.2514 22.0062 22.5642 23.4177 24.2289 k = 0.6700-0.1675 1.0050 ( 1306 PWs) bands (ev): -4.2748 -2.2643 1.6819 2.3160 8.2263 8.5955 10.8570 13.5451 15.2189 16.5802 18.7232 19.4775 20.5698 21.7909 21.9076 24.9035 k = 0.5863-0.0838 0.9213 ( 1296 PWs) bands (ev): -3.8095 -2.7478 1.4068 2.1639 8.5468 9.9107 10.5269 11.9438 15.2718 17.3595 17.9903 19.5436 21.2894 22.5001 23.0319 24.0182 k = 0.5025 0.0000 0.8375 ( 1297 PWs) bands (ev): -4.0299 -2.5152 1.2870 2.3797 8.8111 10.1033 10.4265 11.6970 14.7996 16.3088 18.8674 19.7286 20.7934 21.8628 23.7566 24.6535 k =-0.3350-1.0050-0.0000 ( 1300 PWs) bands (ev): -3.2951 -3.2951 1.8253 1.8253 8.2956 8.2956 12.2349 12.2349 16.6896 16.6896 18.6865 18.6865 22.5214 22.5214 22.9425 22.9425 k =-0.5025-1.0050 0.0000 ( 1316 PWs) bands (ev): -3.2695 -3.2695 1.6462 1.6462 9.9975 9.9975 10.3021 10.3021 16.6851 16.6851 18.7333 18.7333 22.2963 22.2963 23.0087 23.0087 highest occupied, lowest unoccupied level (ev): 5.5903 5.6814 ! total energy = -15.98947297 Ry Harris-Foulkes estimate = -15.98947297 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.74894985 Ry hartree contribution = 1.15285437 Ry xc contribution = -4.68805964 Ry ewald contribution = -16.20321755 Ry convergence has been achieved in 4 iterations Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -20.40 -0.00013868 -0.00000000 0.00000000 -20.40 -0.00 0.00 -0.00000000 -0.00013868 0.00000000 -0.00 -20.40 0.00 0.00000000 0.00000000 -0.00013868 0.00 0.00 -20.40 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -15.9886938125 Ry enthalpy new = -15.9894729674 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0262211966 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 294.23567 a.u.^3 ( 43.60123 Ang^3 ) CELL_PARAMETERS (alat= 10.69207046) -0.493734298 -0.000000000 0.493734298 0.000000000 0.493734298 0.493734298 -0.493734298 0.493734298 -0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 -0.000000000 0.000000000 Ge 0.246867149 0.246867149 0.246867149 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 30.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 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 33.7 secs total energy = -15.99001425 Ry Harris-Foulkes estimate = -15.99027653 Ry estimated scf accuracy < 0.00055080 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.8 secs total energy = -15.99005933 Ry Harris-Foulkes estimate = -15.99006104 Ry estimated scf accuracy < 0.00000945 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 1.1 total cpu time spent up to now is 38.0 secs total energy = -15.99005981 Ry Harris-Foulkes estimate = -15.99005984 Ry estimated scf accuracy < 0.00000041 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 1.5 total cpu time spent up to now is 40.2 secs total energy = -15.99005983 Ry Harris-Foulkes estimate = -15.99005983 Ry estimated scf accuracy < 9.5E-10 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 2.7 total cpu time spent up to now is 42.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.2065 5.8290 5.8290 5.8290 6.1380 8.4526 8.4526 8.4526 12.2840 15.4570 15.4570 16.8200 16.8200 16.8200 19.7247 31.3047 k =-0.0844 0.0844-0.0844 ( 1309 PWs) bands (ev): -7.1195 4.3466 5.6576 5.6576 6.9793 8.6834 8.6834 8.8654 12.7652 14.8664 14.8664 16.3828 17.7334 17.7334 20.4795 29.2987 k =-0.1688 0.1688-0.1688 ( 1315 PWs) bands (ev): -6.8622 2.6479 5.2943 5.2943 6.9236 9.1657 9.1657 10.1434 13.7492 14.2847 14.2847 15.9568 19.3391 19.3391 22.0929 26.9581 k =-0.2532 0.2532-0.2532 ( 1323 PWs) bands (ev): -6.4466 1.0407 4.9266 4.9266 6.6057 9.5549 9.5549 11.6572 13.9225 14.2717 14.2717 16.9308 21.2126 21.2126 24.0054 24.4705 k =-0.3376 0.3376-0.3376 ( 1308 PWs) bands (ev): -5.9062 -0.3781 4.6374 4.6374 6.3257 9.6825 9.6825 13.0257 13.7901 14.9551 14.9551 18.5190 21.9692 21.9692 23.0426 23.5012 k =-0.4220 0.4220-0.4220 ( 1305 PWs) bands (ev): -5.3442 -1.4765 4.4571 4.4571 6.1474 9.6550 9.6550 13.0693 15.1462 16.1815 16.1815 18.5113 19.9277 19.9277 23.4669 25.7653 k = 0.5063-0.5063 0.5063 ( 1308 PWs) bands (ev): -5.0586 -1.9422 4.3961 4.3961 6.0866 9.6276 9.6276 12.9824 16.5660 17.2976 17.3615 17.3615 18.4746 18.4746 25.0326 26.8997 k = 0.0000 0.1688 0.0000 ( 1299 PWs) bands (ev): -7.0903 4.3122 5.3446 5.3446 7.6005 8.0886 9.0864 9.0864 12.9085 14.0622 15.5810 17.0606 17.0606 17.7404 20.8692 29.0516 k =-0.0844 0.2532-0.0844 ( 1311 PWs) bands (ev): -6.8892 3.0258 4.9338 5.0182 7.8032 8.2231 9.6697 10.0056 13.3940 13.7949 15.2417 16.6325 18.1216 19.0844 22.2976 26.8562 k =-0.1688 0.3376-0.1688 ( 1317 PWs) bands (ev): -6.5244 1.4936 4.5720 4.6003 7.5165 8.7826 10.1296 11.0281 13.4435 14.5794 15.0736 16.7541 19.8358 20.9663 24.1061 24.3440 k =-0.2532 0.4220-0.2532 ( 1315 PWs) bands (ev): -6.0194 0.0509 4.1863 4.3204 7.2099 9.2061 10.2653 11.8864 14.1808 14.7107 15.5792 18.0974 21.5391 22.2679 22.4876 23.1306 k =-0.3376 0.5063-0.3376 ( 1314 PWs) bands (ev): -5.4437 -1.1540 3.8568 4.2012 6.9804 9.3561 10.1531 12.8441 14.3422 15.9774 16.6699 18.4362 19.7319 21.7004 23.3241 24.1594 k = 0.5907-0.4220 0.5907 ( 1311 PWs) bands (ev): -5.0158 -1.8721 3.6432 4.2189 6.8600 9.4357 9.9808 13.3198 15.2461 16.8908 17.3377 17.7417 18.6488 20.2893 24.6349 26.6017 k = 0.5063-0.3376 0.5063 ( 1300 PWs) bands (ev): -5.1181 -1.7103 3.5618 4.3679 6.8586 9.5724 9.8438 13.3782 15.2377 15.8459 16.9360 18.3266 19.6313 20.2760 23.8642 25.7894 k = 0.4220-0.2532 0.4220 ( 1306 PWs) bands (ev): -5.6366 -0.7858 3.6238 4.6336 6.9744 9.7250 9.7527 12.9251 14.3304 14.5123 16.8103 18.3539 20.6069 22.3151 22.7318 23.6018 k = 0.3376-0.1688 0.3376 ( 1315 PWs) bands (ev): -6.2019 0.5136 3.8400 4.9884 7.1913 9.5072 9.7948 11.8172 13.6945 14.2929 15.6777 17.6087 20.8631 22.0451 22.8632 24.5853 k = 0.2532-0.0844 0.2532 ( 1318 PWs) bands (ev): -6.6642 1.9841 4.2292 5.3751 7.4454 9.1061 9.3689 10.8539 13.5545 14.1965 14.8095 16.7620 18.8835 20.9256 23.2486 24.3302 k = 0.1688-0.0000 0.1688 ( 1311 PWs) bands (ev): -6.9756 3.4074 4.8579 5.6645 7.4470 8.7149 8.7950 9.8499 13.4368 14.0170 14.6760 17.0077 17.3307 19.1760 21.5378 26.8767 k = 0.0000 0.3376 0.0000 ( 1311 PWs) bands (ev): -6.7441 2.6781 4.4994 4.4994 7.4060 8.7813 10.3703 10.3703 12.7643 14.3562 15.9533 17.7883 17.7883 18.6102 23.5916 26.4089 k =-0.0844 0.4220-0.0844 ( 1319 PWs) bands (ev): -6.4320 1.6085 4.0297 4.1259 7.4305 8.8379 10.8556 10.9848 13.1331 15.2856 15.9662 17.6062 18.9332 20.1479 24.3203 24.4593 k =-0.1688 0.5063-0.1688 ( 1315 PWs) bands (ev): -5.9693 0.3408 3.4746 3.8734 7.6203 9.1122 10.8008 11.2513 14.5343 15.7065 16.3129 18.0952 20.6647 21.9958 22.2797 22.4607 k =-0.2532 0.5907-0.2532 ( 1304 PWs) bands (ev): -5.4022 -0.8481 2.9813 3.7659 7.5594 9.5948 11.1581 11.1740 15.4252 16.3026 17.2533 18.3797 19.7027 21.8353 22.8700 24.6631 k = 0.6751-0.3376 0.6751 ( 1310 PWs) bands (ev): -4.8805 -1.7200 2.6185 3.8096 7.4971 9.7116 10.9120 12.3603 15.1895 17.1170 17.3410 18.0052 19.0711 22.5890 24.2104 25.1874 k = 0.5907-0.2532 0.5907 ( 1299 PWs) bands (ev): -4.7848 -1.8604 2.4156 3.9985 7.5359 9.7800 10.6519 13.5912 14.6214 15.6911 16.3875 19.5233 20.7423 21.2759 23.6640 26.3616 k = 0.5063-0.1688 0.5063 ( 1299 PWs) bands (ev): -5.2246 -1.1619 2.3993 4.3138 7.6763 9.9373 10.3845 12.7443 14.2909 15.1085 17.0875 18.9702 20.7137 22.5019 22.7528 24.2561 k = 0.4220-0.0844 0.4220 ( 1318 PWs) bands (ev): -5.8014 -0.0688 2.6188 4.7160 7.8660 10.0092 10.0709 11.4972 13.4173 15.5112 17.0782 18.3363 19.9767 21.1781 24.5408 24.6698 k = 0.3376 0.0000 0.3376 ( 1313 PWs) bands (ev): -6.3030 1.0697 3.1888 5.1233 7.9238 9.4944 9.6710 11.0836 13.2075 15.3668 15.4123 17.8785 19.1527 21.9060 22.7610 24.8824 k = 0.0000 0.5063 0.0000 ( 1299 PWs) bands (ev): -6.1718 1.0875 3.7314 3.7314 6.8059 8.6615 11.8444 11.8444 13.1036 16.1561 16.5741 19.0120 19.0120 19.6743 23.9404 23.9404 k =-0.0844 0.5907-0.0844 ( 1309 PWs) bands (ev): -5.7551 0.1785 3.2170 3.4563 6.9169 8.4462 11.9038 12.3900 14.4754 16.9278 16.9765 19.0503 20.2176 21.4943 22.0252 22.3274 k =-0.1688 0.6751-0.1688 ( 1296 PWs) bands (ev): -5.2117 -0.8153 2.5438 3.3298 7.1588 8.9638 11.5860 12.4485 16.3231 16.9076 17.8023 18.9876 19.8312 21.5916 22.0658 23.8756 k = 0.7595-0.2532 0.7595 ( 1301 PWs) bands (ev): -4.6397 -1.6810 1.9743 3.3612 7.2250 10.1967 11.3620 12.2042 16.0259 17.4591 17.9073 18.4298 19.5530 23.0009 24.1751 25.1661 k = 0.6751-0.1688 0.6751 ( 1304 PWs) bands (ev): -4.3637 -2.0441 1.6142 3.5468 7.3534 10.9967 11.8549 12.0360 14.4477 15.7425 17.8487 19.8498 21.2407 23.2824 23.7507 25.5555 k = 0.5907-0.0844 0.5907 ( 1306 PWs) bands (ev): -4.6997 -1.5950 1.5280 3.8692 7.5949 11.0410 11.4134 12.6348 13.8856 14.3549 18.0175 19.9334 21.5911 23.1143 23.2345 25.0301 k = 0.5063 0.0000 0.5063 ( 1312 PWs) bands (ev): -5.2729 -0.7961 1.8207 4.2877 7.8704 10.7670 11.0553 11.2720 13.5719 15.4815 18.0331 18.7147 20.0122 22.6240 24.2131 25.2779 k = 0.0000 0.6751 0.0000 ( 1299 PWs) bands (ev): -5.3829 -0.4439 3.1499 3.1499 6.4251 7.7841 13.3720 13.3720 14.5619 17.4442 17.9036 20.7172 20.7172 21.1431 21.7133 21.7133 k =-0.0844 0.7595-0.0844 ( 1303 PWs) bands (ev): -4.8716 -1.2307 2.6612 2.9900 6.6219 7.6628 13.3849 13.8048 16.1151 18.0185 18.1608 20.0137 20.4887 21.2057 22.0495 23.2045 k = 0.8439-0.1688 0.8439 ( 1300 PWs) bands (ev): -4.2816 -1.9867 1.9564 2.9902 6.8222 8.5208 13.0629 13.6709 16.4768 17.7358 18.1280 19.8395 20.0515 22.3368 23.5549 23.9162 k = 0.7595-0.0844 0.7595 ( 1305 PWs) bands (ev): -3.8724 -2.4369 1.4039 3.1501 6.9766 10.0282 12.7863 13.2260 14.6711 16.0633 19.4099 20.2540 21.5667 22.9118 23.8692 23.9995 k = 0.6751 0.0000 0.6751 ( 1300 PWs) bands (ev): -4.1405 -2.1398 1.2075 3.4551 7.2519 11.7808 12.4374 12.4731 13.0808 14.8744 19.7022 19.9669 21.8806 23.3458 24.0204 24.9344 k = 0.0000 0.8439 0.0000 ( 1298 PWs) bands (ev): -4.3911 -1.8902 2.7913 2.7913 6.3152 7.0007 14.8337 14.8337 16.2237 18.5642 18.6324 19.8016 19.8016 21.5563 22.9028 22.9028 k = 0.9283-0.0844 0.9283 ( 1306 PWs) bands (ev): -3.8031 -2.5715 2.3813 2.7520 6.5496 7.1380 14.8154 15.0325 16.9263 18.0168 18.2390 19.8023 20.1246 21.4430 22.9295 24.3334 k = 0.8439 0.0000 0.8439 ( 1310 PWs) bands (ev): -3.4042 -2.9480 1.7587 2.8751 6.7038 8.3542 14.2336 14.4258 15.3970 16.8478 19.0850 21.1374 21.2694 22.0245 23.0832 23.0971 k = 0.0000-1.0127 0.0000 ( 1298 PWs) bands (ev): -3.2173 -3.2173 2.6703 2.6703 6.5029 6.5029 15.6559 15.6559 17.7540 17.7540 18.8338 18.8338 19.9348 19.9348 25.3840 25.4198 k =-0.1688 0.3376 0.0000 ( 1319 PWs) bands (ev): -6.6331 2.0919 4.0165 4.9363 8.1070 8.2921 10.1213 10.6933 13.1730 14.6590 15.1877 17.4745 18.1464 20.4387 23.8540 24.3285 k =-0.2532 0.4220-0.0844 ( 1313 PWs) bands (ev): -6.2189 0.8434 3.3862 4.6353 8.0444 8.7957 10.5918 10.9364 13.6683 15.1545 15.9341 17.7039 19.8148 21.9745 22.3450 24.5957 k =-0.3376 0.5063-0.1688 ( 1311 PWs) bands (ev): -5.6790 -0.4246 3.0247 4.2911 7.8233 9.2303 10.6672 11.5811 14.6093 15.1073 17.2216 18.1986 20.4574 21.7433 22.7798 24.5599 k = 0.5907-0.4220 0.7595 ( 1306 PWs) bands (ev): -5.1133 -1.4628 2.8388 4.0413 7.6645 9.2895 10.6546 12.7001 14.8777 15.9908 16.9959 18.6145 19.7817 22.0561 23.3413 24.7806 k = 0.5063-0.3376 0.6751 ( 1306 PWs) bands (ev): -4.8222 -1.9160 2.7821 3.9510 7.6088 9.2705 10.6348 13.5649 14.7127 16.0267 17.3466 18.0199 20.3585 21.0057 24.5670 25.8651 k =-0.1688 0.5063-0.0000 ( 1313 PWs) bands (ev): -6.0685 0.7453 3.2687 3.9667 7.5157 8.8252 10.8717 11.6960 13.9210 16.1461 16.3415 18.3517 19.4826 21.5647 22.0447 24.0631 k =-0.2532 0.5907-0.0844 ( 1303 PWs) bands (ev): -5.5645 -0.2907 2.6656 3.6759 7.8407 9.1492 10.5765 12.1359 15.0279 16.3682 17.4160 18.6737 20.2593 21.1672 22.5129 23.7537 k = 0.6751-0.3376 0.8439 ( 1301 PWs) bands (ev): -4.9847 -1.2867 2.2430 3.4696 7.8960 9.7811 10.7433 12.1749 15.7498 16.4463 17.6191 18.7362 20.0137 21.7922 23.7425 25.0367 k = 0.5907-0.2532 0.7595 ( 1302 PWs) bands (ev): -4.5468 -1.9260 1.9745 3.4512 7.9563 9.7220 11.7338 12.3803 14.3982 17.0194 17.5875 18.1870 21.0097 23.1292 24.0223 25.1203 k = 0.5063-0.1688 0.6751 ( 1300 PWs) bands (ev): -4.6665 -1.7569 1.8775 3.6236 8.1137 9.6255 11.6350 12.7577 14.0460 15.8206 17.2604 19.5970 21.5117 22.2396 23.3547 25.5693 k = 0.4220-0.0844 0.5907 ( 1306 PWs) bands (ev): -5.1998 -0.9477 2.0089 3.9466 8.3390 9.5370 10.9587 11.9494 14.4872 15.5302 17.6931 19.0433 20.2718 22.2220 23.4168 24.8843 k = 0.3376 0.0000 0.5063 ( 1314 PWs) bands (ev): -5.7633 0.0138 2.4765 4.3398 8.5040 9.0423 10.6172 11.3338 13.8210 16.1204 16.9101 18.7543 19.6235 21.0045 23.8967 24.7100 k =-0.1688 0.6751-0.0000 ( 1308 PWs) bands (ev): -5.2929 -0.6069 2.7267 3.1737 7.1192 8.2202 11.9159 13.3109 15.3998 17.4061 17.7578 19.7070 20.2359 21.3072 21.7764 23.1423 k = 0.7595-0.2532 0.9283 ( 1303 PWs) bands (ev): -4.7222 -1.4350 2.1354 2.9576 7.4774 8.7798 11.5631 13.6268 16.3428 16.8078 18.7915 19.0659 20.4172 21.2561 22.9677 24.1446 k = 0.6751-0.1688 0.8439 ( 1297 PWs) bands (ev): -4.1874 -2.1054 1.6218 2.9608 7.6151 10.1526 11.2376 13.3408 14.8080 17.5377 18.3577 18.9934 21.3563 22.8475 24.0731 24.6929 k = 0.5907-0.0844 0.7595 ( 1299 PWs) bands (ev): -4.1378 -2.1569 1.3501 3.1609 7.8326 10.9350 11.9021 12.3217 13.8046 15.9013 18.9799 19.8748 21.9911 22.6954 24.4811 24.5976 k = 0.5063 0.0000 0.6751 ( 1303 PWs) bands (ev): -4.6301 -1.5829 1.4411 3.5148 8.1445 10.5668 11.1256 12.8471 14.0011 14.7878 19.1004 19.2565 21.2669 23.1625 23.5122 24.9674 k = 0.8439-0.1688 1.0127 ( 1306 PWs) bands (ev): -4.3245 -1.9356 2.4296 2.6444 6.9738 7.5362 13.3079 14.7328 16.8969 17.1473 18.8673 19.8562 20.3768 21.6097 22.4490 23.2483 k = 0.7595-0.0844 0.9283 ( 1299 PWs) bands (ev): -3.7363 -2.5725 1.8475 2.5952 7.2835 8.4494 12.9486 14.2125 15.9115 17.6619 18.4365 20.1275 21.7240 21.9609 23.2677 24.1623 k = 0.6751 0.0000 0.8439 ( 1304 PWs) bands (ev): -3.6295 -2.6549 1.3809 2.7972 7.4995 10.0489 12.5597 12.6786 15.0493 16.4164 19.4269 20.6751 21.9150 22.1872 23.9056 24.1747 k =-0.1688-1.0127 0.0000 ( 1304 PWs) bands (ev): -3.1919 -3.1919 2.3979 2.3979 7.1087 7.1087 14.6558 14.6558 17.2445 17.2445 18.9927 18.9927 21.3811 21.3811 23.9971 23.9971 k = 0.6751-0.3376 1.0127 ( 1300 PWs) bands (ev): -5.0319 -1.0330 2.0018 3.3052 8.6570 9.1778 10.1927 13.1308 15.3195 15.9546 18.5268 19.1988 20.0038 22.2118 22.4991 24.3946 k = 0.5907-0.2532 0.9283 ( 1300 PWs) bands (ev): -4.4546 -1.7847 1.6415 2.9755 8.9295 9.5570 10.5536 13.3490 14.4523 16.3725 18.6936 19.4026 21.4150 21.9028 23.6145 25.2964 k = 0.5063-0.1688 0.8439 ( 1302 PWs) bands (ev): -4.1351 -2.1738 1.5339 2.8496 8.9750 9.4594 12.0692 12.0898 14.0239 17.9184 17.9887 18.6307 22.4918 23.0028 23.8523 24.7129 k = 0.6751-0.1688 1.0127 ( 1306 PWs) bands (ev): -4.1410 -2.0864 1.8171 2.4650 8.4842 8.8695 11.1662 13.9316 15.5810 16.9922 19.1634 19.8818 20.9476 22.2272 22.3497 25.3724 k = 0.5907-0.0844 0.9283 ( 1296 PWs) bands (ev): -3.6625 -2.5811 1.5328 2.3090 8.8180 10.2163 10.8173 12.2776 15.6561 17.7885 18.3996 19.9540 21.7054 22.9398 23.4550 24.4890 k = 0.5063 0.0000 0.8439 ( 1297 PWs) bands (ev): -3.8877 -2.3444 1.4101 2.5309 9.0987 10.4034 10.7194 12.0213 15.1767 16.6864 19.3257 20.1326 21.1810 22.3105 24.2384 25.1009 k =-0.3376-1.0127 0.0000 ( 1300 PWs) bands (ev): -3.1387 -3.1387 1.9622 1.9622 8.5557 8.5557 12.5771 12.5771 17.1126 17.1126 19.0973 19.0973 22.9389 22.9389 23.3765 23.3765 k =-0.5063-1.0127 0.0000 ( 1316 PWs) bands (ev): -3.1111 -3.1111 1.7771 1.7771 10.3347 10.3347 10.5595 10.5595 17.1095 17.1095 19.1461 19.1461 22.6978 22.6978 23.4496 23.4496 highest occupied, lowest unoccupied level (ev): 5.8290 6.0866 ! total energy = -15.99005983 Ry Harris-Foulkes estimate = -15.99005983 Ry estimated scf accuracy < 1.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 3.91555786 Ry hartree contribution = 1.13200735 Ry xc contribution = -4.71103198 Ry ewald contribution = -16.32659305 Ry convergence has been achieved in 5 iterations Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -4.74 -0.00003226 0.00000000 0.00000000 -4.74 0.00 0.00 0.00000000 -0.00003226 0.00000000 0.00 -4.74 0.00 0.00000000 -0.00000000 -0.00003226 0.00 -0.00 -4.74 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -15.9894729674 Ry enthalpy new = -15.9900598299 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0077625550 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 292.24289 a.u.^3 ( 43.30593 Ang^3 ) CELL_PARAMETERS (alat= 10.69207046) -0.492617125 -0.000000000 0.492617125 0.000000000 0.492617125 0.492617125 -0.492617125 0.492617125 -0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 -0.000000000 0.000000000 Ge 0.246308563 0.246308563 0.246308563 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 43.8 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 46.7 secs total energy = -15.99008636 Ry Harris-Foulkes estimate = -15.99010950 Ry estimated scf accuracy < 0.00004863 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -15.99009034 Ry Harris-Foulkes estimate = -15.99009049 Ry estimated scf accuracy < 0.00000083 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.1 total cpu time spent up to now is 51.1 secs total energy = -15.99009039 Ry Harris-Foulkes estimate = -15.99009039 Ry estimated scf accuracy < 0.00000004 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 1.5 total cpu time spent up to now is 53.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.1870 5.9013 5.9013 5.9013 6.2761 8.5291 8.5291 8.5291 12.3765 15.5480 15.5480 16.9122 16.9122 16.9122 19.8323 31.5125 k =-0.0846 0.0846-0.0846 ( 1309 PWs) bands (ev): -7.0995 4.4325 5.7283 5.7283 7.0924 8.7617 8.7617 8.9518 12.8603 14.9527 14.9527 16.4733 17.8316 17.8316 20.5903 29.4832 k =-0.1692 0.1692-0.1692 ( 1315 PWs) bands (ev): -6.8406 2.7217 5.3621 5.3621 7.0254 9.2473 9.2473 10.2490 13.8470 14.3676 14.3676 16.0495 19.4458 19.4458 22.2108 27.1326 k =-0.2537 0.2537-0.2537 ( 1323 PWs) bands (ev): -6.4222 1.1031 4.9919 4.9919 6.7034 9.6372 9.6372 11.7722 14.0107 14.3562 14.3562 17.0435 21.3288 21.3288 24.1364 24.6103 k =-0.3383 0.3383-0.3383 ( 1308 PWs) bands (ev): -5.8778 -0.3259 4.7009 4.7009 6.4218 9.7625 9.7625 13.1288 13.8914 15.0464 15.0464 18.6527 22.0982 22.0982 23.1939 23.6265 k =-0.4229 0.4229-0.4229 ( 1305 PWs) bands (ev): -5.3110 -1.4328 4.5195 4.5195 6.2429 9.7325 9.7325 13.1491 15.2736 16.2823 16.2823 18.6598 20.0453 20.0453 23.6110 25.9015 k = 0.5075-0.5075 0.5075 ( 1308 PWs) bands (ev): -5.0225 -1.9027 4.4581 4.4581 6.1820 9.7042 9.7042 13.0606 16.6862 17.4565 17.4739 17.4739 18.5803 18.5803 25.1814 27.0648 k = 0.0000 0.1692 0.0000 ( 1299 PWs) bands (ev): -7.0701 4.4043 5.4122 5.4122 7.7181 8.1630 9.1685 9.1685 13.0042 14.1441 15.6725 17.1539 17.1539 17.8397 20.9821 29.2253 k =-0.0846 0.2537-0.0846 ( 1311 PWs) bands (ev): -6.8677 3.1062 4.9982 5.0861 7.9029 8.3080 9.7558 10.1017 13.4751 13.8945 15.3301 16.7249 18.2213 19.1895 22.4173 27.0109 k =-0.1692 0.3383-0.1692 ( 1317 PWs) bands (ev): -6.5005 1.5613 4.6340 4.6669 7.6135 8.8654 10.2174 11.1272 13.5346 14.6758 15.1618 16.8571 19.9444 21.0804 24.2364 24.4842 k =-0.2537 0.4229-0.2537 ( 1315 PWs) bands (ev): -5.9920 0.1077 4.2508 4.3809 7.3053 9.2861 10.3507 11.9816 14.2819 14.8064 15.6732 18.2220 21.6625 22.3907 22.6277 23.2571 k =-0.3383 0.5075-0.3383 ( 1314 PWs) bands (ev): -5.4117 -1.1065 3.9194 4.2612 7.0749 9.4326 10.2348 12.9379 14.4361 16.0937 16.7733 18.5764 19.8483 21.8302 23.4694 24.2876 k = 0.5921-0.4229 0.5921 ( 1311 PWs) bands (ev): -4.9795 -1.8309 3.7042 4.2793 6.9544 9.5107 10.0601 13.4068 15.3516 17.0130 17.4491 17.8830 18.7562 20.4145 24.7816 26.7415 k = 0.5075-0.3383 0.5075 ( 1300 PWs) bands (ev): -5.0830 -1.6676 3.6216 4.4296 6.9534 9.6482 9.9224 13.4661 15.3532 15.9450 17.0548 18.4604 19.7566 20.3957 24.0068 25.9273 k = 0.4229-0.2537 0.4229 ( 1306 PWs) bands (ev): -5.6062 -0.7354 3.6830 4.6973 7.0703 9.8046 9.8316 13.0269 14.4296 14.6015 16.9210 18.4869 20.7310 22.4458 22.8670 23.7389 k = 0.3383-0.1692 0.3383 ( 1315 PWs) bands (ev): -6.1758 0.5739 3.8994 5.0547 7.2890 9.5882 9.8787 11.9223 13.7762 14.3881 15.7790 17.7242 20.9772 22.1780 22.9884 24.7379 k = 0.2537-0.0846 0.2537 ( 1318 PWs) bands (ev): -6.6412 2.0557 4.2894 5.4443 7.5473 9.1862 9.4553 10.9568 13.6335 14.2914 14.9069 16.8586 18.9871 21.0404 23.3724 24.4765 k = 0.1692-0.0000 0.1692 ( 1311 PWs) bands (ev): -6.9547 3.4896 4.9212 5.7359 7.5565 8.7928 8.8768 9.9454 13.5354 14.0983 14.7617 17.1035 17.4253 19.2821 21.6534 27.0364 k = 0.0000 0.3383 0.0000 ( 1311 PWs) bands (ev): -6.7217 2.7619 4.5604 4.5604 7.4767 8.8963 10.4617 10.4617 12.8477 14.4594 16.0462 17.8847 17.8847 18.7128 23.7182 26.5674 k =-0.0846 0.4229-0.0846 ( 1319 PWs) bands (ev): -6.4077 1.6834 4.0890 4.1843 7.5022 8.9436 10.9428 11.0795 13.2358 15.3925 16.0588 17.7040 19.0360 20.2568 24.4626 24.6119 k =-0.1692 0.5075-0.1692 ( 1315 PWs) bands (ev): -5.9417 0.4047 3.5320 3.9302 7.6977 9.2134 10.8802 11.3448 14.6537 15.8073 16.4098 18.2082 20.7774 22.1234 22.4015 22.6000 k =-0.2537 0.5921-0.2537 ( 1304 PWs) bands (ev): -5.3704 -0.7942 3.0366 3.8223 7.6409 9.6914 11.2476 11.2561 15.5233 16.4292 17.3596 18.5091 19.8186 21.9669 22.9916 24.7968 k = 0.6767-0.3383 0.6767 ( 1310 PWs) bands (ev): -4.8440 -1.6739 2.6716 3.8666 7.5813 9.8003 10.9981 12.4544 15.2865 17.2379 17.4511 18.1452 19.1819 22.7267 24.3561 25.3201 k = 0.5921-0.2537 0.5921 ( 1299 PWs) bands (ev): -4.7472 -1.8158 2.4667 4.0570 7.6234 9.8647 10.7363 13.6974 14.7246 15.7890 16.4941 19.6734 20.8646 21.4040 23.7997 26.5078 k = 0.5075-0.1692 0.5075 ( 1299 PWs) bands (ev): -5.1911 -1.1108 2.4489 4.3748 7.7678 10.0210 10.4689 12.8508 14.3786 15.2115 17.1999 19.1053 20.8351 22.6386 22.8859 24.3961 k = 0.4229-0.0846 0.4229 ( 1318 PWs) bands (ev): -5.7725 -0.0085 2.6677 4.7801 7.9623 10.0937 10.1576 11.5949 13.4972 15.6169 17.2042 18.4450 20.0942 21.2975 24.6787 24.8274 k = 0.3383 0.0000 0.3383 ( 1313 PWs) bands (ev): -6.2777 1.1384 3.2400 5.1907 8.0256 9.5768 9.7597 11.1772 13.2848 15.4739 15.5214 17.9785 19.2589 22.0397 22.8850 25.0176 k = 0.0000 0.5075 0.0000 ( 1299 PWs) bands (ev): -6.1458 1.1618 3.7870 3.7870 6.8731 8.7503 11.9453 11.9453 13.2156 16.2688 16.6696 19.1141 19.1141 19.7803 24.0863 24.0863 k =-0.0846 0.5921-0.0846 ( 1309 PWs) bands (ev): -5.7263 0.2461 3.2692 3.5101 6.9852 8.5286 12.0054 12.4928 14.6009 17.0432 17.0751 19.1559 20.3259 21.6086 22.1561 22.4671 k =-0.1692 0.6767-0.1692 ( 1296 PWs) bands (ev): -5.1791 -0.7555 2.5918 3.3828 7.2291 9.0486 11.6856 12.5480 16.4597 17.0208 17.9106 19.1040 19.9476 21.7211 22.1829 24.0025 k = 0.7612-0.2537 0.7612 ( 1301 PWs) bands (ev): -4.6023 -1.6288 2.0187 3.4146 7.2970 10.2919 11.4560 12.2997 16.1424 17.5686 18.0398 18.5514 19.6669 23.1350 24.3024 25.3284 k = 0.6767-0.1692 0.6767 ( 1304 PWs) bands (ev): -4.3234 -1.9957 1.6559 3.6018 7.4281 11.1015 11.9482 12.1284 14.5596 15.8397 17.9568 19.9992 21.3660 23.4147 23.8951 25.7066 k = 0.5921-0.0846 0.5921 ( 1306 PWs) bands (ev): -4.6623 -1.5424 1.5681 3.9266 7.6743 11.1403 11.5059 12.7451 13.9847 14.4417 18.1270 20.0685 21.7277 23.2540 23.3710 25.1730 k = 0.5075 0.0000 0.5075 ( 1312 PWs) bands (ev): -5.2402 -0.7377 1.8622 4.3484 7.9570 10.8568 11.1528 11.3697 13.6525 15.5929 18.1575 18.8244 20.1355 22.7517 24.3678 25.4311 k = 0.0000 0.6767 0.0000 ( 1299 PWs) bands (ev): -5.3517 -0.3794 3.2016 3.2016 6.4899 7.8571 13.4827 13.4827 14.6936 17.5432 18.0283 20.8277 20.8277 21.2548 21.8473 21.8473 k =-0.0846 0.7612-0.0846 ( 1303 PWs) bands (ev): -4.8370 -1.1716 2.7090 3.0407 6.6878 7.7346 13.4992 13.9163 16.2541 18.1463 18.2670 20.1328 20.6077 21.3282 22.1665 23.3291 k = 0.8458-0.1692 0.8458 ( 1300 PWs) bands (ev): -4.2425 -1.9330 1.9983 3.0410 6.8892 8.5988 13.1760 13.7785 16.6040 17.8451 18.2711 19.9540 20.1668 22.4702 23.6851 24.0436 k = 0.7612-0.0846 0.7612 ( 1305 PWs) bands (ev): -3.8292 -2.3871 1.4412 3.2021 7.0454 10.1156 12.8978 13.3307 14.7862 16.1600 19.5499 20.3810 21.6945 23.0441 24.0040 24.1477 k = 0.6767 0.0000 0.6767 ( 1300 PWs) bands (ev): -4.0989 -2.0886 1.2434 3.5094 7.3243 11.8829 12.5493 12.5740 13.1785 14.9627 19.8361 20.0826 22.0257 23.4888 24.1520 25.0916 k = 0.0000 0.8458 0.0000 ( 1298 PWs) bands (ev): -4.3533 -1.8355 2.8406 2.8406 6.3788 7.0672 14.9556 14.9556 16.3653 18.6678 18.7721 19.9228 19.9228 21.6723 23.0243 23.0243 k = 0.9304-0.0846 0.9304 ( 1306 PWs) bands (ev): -3.7612 -2.5213 2.4270 2.8011 6.6143 7.2064 14.9407 15.1550 17.0602 18.1574 18.3476 19.9140 20.2550 21.5622 23.0541 24.4618 k = 0.8458 0.0000 0.8458 ( 1310 PWs) bands (ev): -3.3583 -2.9010 1.7987 2.9252 6.7697 8.4307 14.3576 14.5421 15.5142 16.9465 19.2354 21.2720 21.3956 22.1462 23.2103 23.2294 k = 0.0000-1.0150 0.0000 ( 1298 PWs) bands (ev): -3.1717 -3.1717 2.7189 2.7189 6.5669 6.5669 15.7876 15.7876 17.8994 17.8994 18.9447 18.9447 20.0440 20.0440 25.5190 25.5565 k =-0.1692 0.3383 0.0000 ( 1319 PWs) bands (ev): -6.6100 2.1679 4.0736 5.0030 8.1827 8.4005 10.2108 10.7859 13.2610 14.7634 15.2777 17.5722 18.2455 20.5502 23.9816 24.4750 k =-0.2537 0.4229-0.0846 ( 1313 PWs) bands (ev): -6.1930 0.9097 3.4405 4.6995 8.1388 8.8835 10.6816 11.0226 13.7645 15.2547 16.0410 17.8076 19.9233 22.1082 22.4660 24.7453 k =-0.3383 0.5075-0.1692 ( 1311 PWs) bands (ev): -5.6492 -0.3686 3.0790 4.3523 7.9186 9.3110 10.7549 11.6711 14.7098 15.2058 17.3399 18.3193 20.5784 21.8665 22.9140 24.6943 k = 0.5921-0.4229 0.7612 ( 1306 PWs) bands (ev): -5.0787 -1.4156 2.8935 4.1001 7.7597 9.3642 10.7417 12.7973 14.9722 16.1011 17.1111 18.7499 19.9011 22.1874 23.4807 24.9176 k = 0.5075-0.3383 0.6767 ( 1306 PWs) bands (ev): -4.7846 -1.8730 2.8369 4.0088 7.7040 9.3434 10.7213 13.6660 14.8128 16.1289 17.4620 18.1529 20.4918 21.1307 24.7086 26.0123 k =-0.1692 0.5075 0.0000 ( 1313 PWs) bands (ev): -6.0418 0.8153 3.3207 4.0251 7.5879 8.9230 10.9572 11.7958 14.0342 16.2575 16.4405 18.4523 19.5894 21.6803 22.1789 24.2096 k =-0.2537 0.5921-0.0846 ( 1303 PWs) bands (ev): -5.5342 -0.2285 2.7145 3.7317 7.9171 9.2463 10.6572 12.2365 15.1420 16.4770 17.5346 18.7830 20.3779 21.2860 22.6488 23.8799 k = 0.6767-0.3383 0.8458 ( 1301 PWs) bands (ev): -4.9498 -1.2331 2.2906 3.5234 7.9762 9.8780 10.8248 12.2725 15.8580 16.5654 17.7270 18.8700 20.1316 21.9177 23.8729 25.1936 k = 0.5921-0.2537 0.7612 ( 1302 PWs) bands (ev): -4.5078 -1.8785 2.0209 3.5047 8.0398 9.8076 11.8331 12.4756 14.5008 17.1191 17.7042 18.3213 21.1436 23.2664 24.1631 25.2605 k = 0.5075-0.1692 0.6767 ( 1300 PWs) bands (ev): -4.6286 -1.7078 1.9224 3.6786 8.2016 9.7064 11.7337 12.8596 14.1445 15.9253 17.3656 19.7399 21.6446 22.3658 23.4960 25.7135 k = 0.4229-0.0846 0.5921 ( 1306 PWs) bands (ev): -5.1665 -0.8913 2.0531 4.0045 8.4327 9.6176 11.0493 12.0472 14.5831 15.6399 17.8066 19.1728 20.3882 22.3548 23.5510 25.0380 k = 0.3383 0.0000 0.5075 ( 1314 PWs) bands (ev): -5.7342 0.0773 2.5228 4.4012 8.6048 9.1239 10.6975 11.4309 13.9121 16.2322 17.0312 18.8601 19.7411 21.1236 24.0362 24.8508 k =-0.1692 0.6767-0.0000 ( 1308 PWs) bands (ev): -5.2610 -0.5440 2.7750 3.2253 7.1887 8.2983 12.0172 13.4214 15.5266 17.5270 17.8679 19.8129 20.3566 21.4251 21.9094 23.2645 k = 0.7612-0.2537 0.9304 ( 1303 PWs) bands (ev): -4.6861 -1.3780 2.1793 3.0072 7.5495 8.8612 11.6611 13.7388 16.4629 16.9317 18.9205 19.1756 20.5355 21.3780 23.0994 24.2841 k = 0.6767-0.1692 0.8458 ( 1297 PWs) bands (ev): -4.1467 -2.0539 1.6618 3.0105 7.6891 10.2435 11.3307 13.4521 14.9135 17.6531 18.4944 19.1040 21.4895 22.9795 24.2140 24.8300 k = 0.5921-0.0846 0.7612 ( 1299 PWs) bands (ev): -4.0962 -2.1063 1.3877 3.2124 7.9098 11.0309 11.9988 12.4262 13.9051 16.0057 19.0960 20.0140 22.1158 22.8405 24.6240 24.7430 k = 0.5075 0.0000 0.6767 ( 1303 PWs) bands (ev): -4.5926 -1.5282 1.4793 3.5690 8.2274 10.6576 11.2197 12.9583 14.0994 14.8833 19.2265 19.3687 21.4080 23.2978 23.6553 25.1111 k = 0.8458-0.1692 1.0150 ( 1306 PWs) bands (ev): -4.2861 -1.8810 2.4758 2.6919 7.0420 7.6071 13.4187 14.8557 17.0339 17.2663 18.9872 19.9806 20.4972 21.7246 22.5767 23.3789 k = 0.7612-0.0846 0.9304 ( 1299 PWs) bands (ev): -3.6933 -2.5222 1.8883 2.6423 7.3537 8.5267 13.0559 14.3309 16.0266 17.7841 18.5681 20.2545 21.8529 22.0846 23.3981 24.3035 k = 0.6767 0.0000 0.8458 ( 1304 PWs) bands (ev): -3.5845 -2.6059 1.4176 2.8458 7.5720 10.1362 12.6613 12.7866 15.1647 16.5210 19.5715 20.8010 22.0367 22.3185 24.0444 24.3212 k =-0.1692-1.0150 0.0000 ( 1304 PWs) bands (ev): -3.1457 -3.1457 2.4436 2.4436 7.1771 7.1771 14.7770 14.7770 17.3728 17.3728 19.1153 19.1153 21.5063 21.5063 24.1248 24.1249 k = 0.6767-0.3383 1.0150 ( 1300 PWs) bands (ev): -4.9978 -0.9740 2.0445 3.3576 8.7362 9.2770 10.2687 13.2409 15.4277 16.0671 18.6534 19.3113 20.1213 22.3456 22.6284 24.5412 k = 0.5921-0.2537 0.9304 ( 1300 PWs) bands (ev): -4.4159 -1.7310 1.6819 3.0249 9.0186 9.6423 10.6386 13.4632 14.5518 16.4863 18.8047 19.5391 21.5371 22.0377 23.7568 25.4399 k = 0.5075-0.1692 0.8458 ( 1302 PWs) bands (ev): -4.0934 -2.1238 1.5740 2.8978 9.0693 9.5347 12.1660 12.1937 14.1241 18.0382 18.1128 18.7464 22.6387 23.1354 23.9834 24.8591 k = 0.6767-0.1692 1.0150 ( 1306 PWs) bands (ev): -4.1006 -2.0326 1.8581 2.5101 8.5621 8.9519 11.2600 14.0483 15.6905 17.1166 19.2968 20.0040 21.0616 22.3594 22.4832 25.5140 k = 0.5921-0.0846 0.9304 ( 1296 PWs) bands (ev): -3.6181 -2.5308 1.5710 2.3530 8.8997 10.3078 10.9059 12.3786 15.7724 17.9179 18.5236 20.0779 21.8312 23.0726 23.5827 24.6313 k = 0.5075 0.0000 0.8458 ( 1297 PWs) bands (ev): -3.8448 -2.2929 1.4473 2.5766 9.1851 10.4938 10.8084 12.1195 15.2909 16.8006 19.4641 20.2546 21.2982 22.4458 24.3842 25.2358 k =-0.3383-1.0150 0.0000 ( 1300 PWs) bands (ev): -3.0914 -3.0914 2.0036 2.0036 8.6341 8.6341 12.6806 12.6806 17.2404 17.2404 19.2217 19.2217 23.0646 23.0646 23.5077 23.5077 k =-0.5075-1.0150 0.0000 ( 1316 PWs) bands (ev): -3.0632 -3.0632 1.8167 1.8167 10.4365 10.4365 10.6374 10.6374 17.2377 17.2377 19.2711 19.2711 22.8189 22.8189 23.5825 23.5825 highest occupied, lowest unoccupied level (ev): 5.9013 6.1820 ! total energy = -15.99009039 Ry Harris-Foulkes estimate = -15.99009039 Ry estimated scf accuracy < 9.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 3.96565206 Ry hartree contribution = 1.12583445 Ry xc contribution = -4.71795788 Ry ewald contribution = -16.36361902 Ry convergence has been achieved in 4 iterations Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.27 0.00000183 0.00000000 0.00000000 0.27 0.00 0.00 0.00000000 0.00000183 -0.00000000 0.00 0.27 -0.00 0.00000000 -0.00000000 0.00000183 0.00 -0.00 0.27 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -15.9900903893 Ry Begin final coordinates new unit-cell volume = 292.24289 a.u.^3 ( 43.30593 Ang^3 ) CELL_PARAMETERS (alat= 10.69207046) -0.492617125 -0.000000000 0.492617125 0.000000000 0.492617125 0.492617125 -0.492617125 0.492617125 -0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 -0.000000000 0.000000000 Ge 0.246308563 0.246308563 0.246308563 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 595 595 199 9841 9841 1807 bravais-lattice index = 2 lattice parameter (alat) = 10.6921 a.u. unit-cell volume = 292.2429 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0) celldm(1)= 10.692070 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) = ( -0.492617 -0.000000 0.492617 ) a(2) = ( 0.000000 0.492617 0.492617 ) a(3) = ( -0.492617 0.492617 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.014987 -1.014987 1.014987 ) b(2) = ( 1.014987 1.014987 1.014987 ) b(3) = ( -1.014987 1.014987 -1.014987 ) PseudoPot. # 1 for Ge read from file: /u/gabriel/espresso-5.3.0/pseudo/Ge_GTH_LDA_fromCP2K.UPF MD5 check sum: b3482a6ebbe6c4b44d4a1780bb5b482c Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ge tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Ge tau( 2) = ( 0.2463086 0.2463086 0.2463086 ) number of k points= 72 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( -0.0845823 0.0845823 -0.0845823), wk = 0.0092593 k( 3) = ( -0.1691645 0.1691645 -0.1691645), wk = 0.0092593 k( 4) = ( -0.2537468 0.2537468 -0.2537468), wk = 0.0092593 k( 5) = ( -0.3383290 0.3383290 -0.3383290), wk = 0.0092593 k( 6) = ( -0.4229113 0.4229113 -0.4229113), wk = 0.0092593 k( 7) = ( 0.5074935 -0.5074935 0.5074935), wk = 0.0046296 k( 8) = ( 0.0000000 0.1691645 0.0000000), wk = 0.0069444 k( 9) = ( -0.0845823 0.2537468 -0.0845823), wk = 0.0277778 k( 10) = ( -0.1691645 0.3383290 -0.1691645), wk = 0.0277778 k( 11) = ( -0.2537468 0.4229113 -0.2537468), wk = 0.0277778 k( 12) = ( -0.3383290 0.5074935 -0.3383290), wk = 0.0277778 k( 13) = ( 0.5920758 -0.4229113 0.5920758), wk = 0.0277778 k( 14) = ( 0.5074935 -0.3383290 0.5074935), wk = 0.0277778 k( 15) = ( 0.4229113 -0.2537468 0.4229113), wk = 0.0277778 k( 16) = ( 0.3383290 -0.1691645 0.3383290), wk = 0.0277778 k( 17) = ( 0.2537468 -0.0845823 0.2537468), wk = 0.0277778 k( 18) = ( 0.1691645 -0.0000000 0.1691645), wk = 0.0138889 k( 19) = ( 0.0000000 0.3383290 0.0000000), wk = 0.0069444 k( 20) = ( -0.0845823 0.4229113 -0.0845823), wk = 0.0277778 k( 21) = ( -0.1691645 0.5074935 -0.1691645), wk = 0.0277778 k( 22) = ( -0.2537468 0.5920758 -0.2537468), wk = 0.0277778 k( 23) = ( 0.6766580 -0.3383290 0.6766580), wk = 0.0277778 k( 24) = ( 0.5920758 -0.2537468 0.5920758), wk = 0.0277778 k( 25) = ( 0.5074935 -0.1691645 0.5074935), wk = 0.0277778 k( 26) = ( 0.4229113 -0.0845823 0.4229113), wk = 0.0277778 k( 27) = ( 0.3383290 0.0000000 0.3383290), wk = 0.0138889 k( 28) = ( 0.0000000 0.5074935 0.0000000), wk = 0.0069444 k( 29) = ( -0.0845823 0.5920758 -0.0845823), wk = 0.0277778 k( 30) = ( -0.1691645 0.6766580 -0.1691645), wk = 0.0277778 k( 31) = ( 0.7612403 -0.2537468 0.7612403), wk = 0.0277778 k( 32) = ( 0.6766580 -0.1691645 0.6766580), wk = 0.0277778 k( 33) = ( 0.5920758 -0.0845823 0.5920758), wk = 0.0277778 k( 34) = ( 0.5074935 0.0000000 0.5074935), wk = 0.0138889 k( 35) = ( 0.0000000 0.6766580 0.0000000), wk = 0.0069444 k( 36) = ( -0.0845823 0.7612403 -0.0845823), wk = 0.0277778 k( 37) = ( 0.8458225 -0.1691645 0.8458225), wk = 0.0277778 k( 38) = ( 0.7612403 -0.0845823 0.7612403), wk = 0.0277778 k( 39) = ( 0.6766580 0.0000000 0.6766580), wk = 0.0138889 k( 40) = ( 0.0000000 0.8458225 0.0000000), wk = 0.0069444 k( 41) = ( 0.9304048 -0.0845823 0.9304048), wk = 0.0277778 k( 42) = ( 0.8458225 0.0000000 0.8458225), wk = 0.0138889 k( 43) = ( 0.0000000 -1.0149870 0.0000000), wk = 0.0034722 k( 44) = ( -0.1691645 0.3383290 0.0000000), wk = 0.0277778 k( 45) = ( -0.2537468 0.4229113 -0.0845823), wk = 0.0555556 k( 46) = ( -0.3383290 0.5074935 -0.1691645), wk = 0.0555556 k( 47) = ( 0.5920758 -0.4229113 0.7612403), wk = 0.0555556 k( 48) = ( 0.5074935 -0.3383290 0.6766580), wk = 0.0277778 k( 49) = ( -0.1691645 0.5074935 0.0000000), wk = 0.0277778 k( 50) = ( -0.2537468 0.5920758 -0.0845823), wk = 0.0555556 k( 51) = ( 0.6766580 -0.3383290 0.8458225), wk = 0.0555556 k( 52) = ( 0.5920758 -0.2537468 0.7612403), wk = 0.0555556 k( 53) = ( 0.5074935 -0.1691645 0.6766580), wk = 0.0555556 k( 54) = ( 0.4229113 -0.0845823 0.5920758), wk = 0.0555556 k( 55) = ( 0.3383290 0.0000000 0.5074935), wk = 0.0277778 k( 56) = ( -0.1691645 0.6766580 -0.0000000), wk = 0.0277778 k( 57) = ( 0.7612403 -0.2537468 0.9304048), wk = 0.0555556 k( 58) = ( 0.6766580 -0.1691645 0.8458225), wk = 0.0555556 k( 59) = ( 0.5920758 -0.0845823 0.7612403), wk = 0.0555556 k( 60) = ( 0.5074935 0.0000000 0.6766580), wk = 0.0277778 k( 61) = ( 0.8458225 -0.1691645 1.0149870), wk = 0.0277778 k( 62) = ( 0.7612403 -0.0845823 0.9304048), wk = 0.0555556 k( 63) = ( 0.6766580 0.0000000 0.8458225), wk = 0.0277778 k( 64) = ( -0.1691645 -1.0149870 0.0000000), wk = 0.0138889 k( 65) = ( 0.6766580 -0.3383290 1.0149870), wk = 0.0277778 k( 66) = ( 0.5920758 -0.2537468 0.9304048), wk = 0.0555556 k( 67) = ( 0.5074935 -0.1691645 0.8458225), wk = 0.0277778 k( 68) = ( 0.6766580 -0.1691645 1.0149870), wk = 0.0277778 k( 69) = ( 0.5920758 -0.0845823 0.9304048), wk = 0.0555556 k( 70) = ( 0.5074935 0.0000000 0.8458225), wk = 0.0277778 k( 71) = ( -0.3383290 -1.0149870 0.0000000), wk = 0.0138889 k( 72) = ( -0.5074935 -1.0149870 0.0000000), wk = 0.0069444 Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 1283, 16) NL pseudopotentials 0.55 Mb ( 1283, 28) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.08 Mb ( 9841) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 1283, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 16) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms Starting from uniform charge Starting wfc are random Writing output data file Ge.save total cpu time spent up to now is 55.0 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 14.9 total cpu time spent up to now is 64.5 secs total energy = -15.84253408 Ry Harris-Foulkes estimate = -16.88321371 Ry estimated scf accuracy < 1.84919085 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 66.6 secs total energy = -15.98656905 Ry Harris-Foulkes estimate = -15.99198936 Ry estimated scf accuracy < 0.02440595 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 3.1 total cpu time spent up to now is 69.2 secs total energy = -15.98986058 Ry Harris-Foulkes estimate = -15.98960555 Ry estimated scf accuracy < 0.00074289 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-06, avg # of iterations = 2.8 total cpu time spent up to now is 71.7 secs total energy = -15.98989285 Ry Harris-Foulkes estimate = -15.98990324 Ry estimated scf accuracy < 0.00001950 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.4 total cpu time spent up to now is 73.8 secs total energy = -15.98989529 Ry Harris-Foulkes estimate = -15.98989529 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.2 total cpu time spent up to now is 76.3 secs total energy = -15.98989532 Ry Harris-Foulkes estimate = -15.98989531 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 78.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.1866 5.9013 5.9013 5.9013 6.2769 8.5291 8.5291 8.5291 12.3767 15.5480 15.5480 16.9123 16.9123 16.9123 19.8324 31.5125 k =-0.0846 0.0846-0.0846 ( 1249 PWs) bands (ev): -7.0993 4.4328 5.7284 5.7284 7.0936 8.7617 8.7617 8.9520 12.8604 14.9527 14.9527 16.4733 17.8317 17.8317 20.5905 29.4831 k =-0.1692 0.1692-0.1692 ( 1260 PWs) bands (ev): -6.8403 2.7222 5.3622 5.3622 7.0260 9.2473 9.2473 10.2493 13.8471 14.3676 14.3676 16.0496 19.4458 19.4458 22.2109 27.1181 k =-0.2537 0.2537-0.2537 ( 1257 PWs) bands (ev): -6.4217 1.1038 4.9919 4.9919 6.7041 9.6372 9.6372 11.7725 14.0108 14.3562 14.3562 17.0436 21.3288 21.3288 24.1365 24.6103 k =-0.3383 0.3383-0.3383 ( 1272 PWs) bands (ev): -5.8775 -0.3256 4.7009 4.7009 6.4222 9.7625 9.7625 13.1288 13.8915 15.0464 15.0464 18.6527 22.0981 22.0982 23.1940 23.6265 k =-0.4229 0.4229-0.4229 ( 1251 PWs) bands (ev): -5.3103 -1.4325 4.5195 4.5195 6.2433 9.7325 9.7325 13.1492 15.2738 16.2824 16.2824 18.6600 20.0453 20.0453 23.6111 25.9015 k = 0.5075-0.5075 0.5075 ( 1224 PWs) bands (ev): -5.0216 -1.9021 4.4582 4.4582 6.1828 9.7042 9.7042 13.0607 16.6864 17.4570 17.4739 17.4739 18.5803 18.5803 25.1816 27.0651 k = 0.0000 0.1692 0.0000 ( 1251 PWs) bands (ev): -7.0700 4.4046 5.4122 5.4122 7.7194 8.1630 9.1685 9.1685 13.0043 14.1441 15.6725 17.1539 17.1539 17.8398 20.9823 29.2252 k =-0.0846 0.2537-0.0846 ( 1269 PWs) bands (ev): -6.8675 3.1066 4.9982 5.0862 7.9033 8.3082 9.7558 10.1018 13.4751 13.8946 15.3301 16.7250 18.2213 19.1896 22.4174 27.0109 k =-0.1692 0.3383-0.1692 ( 1259 PWs) bands (ev): -6.5000 1.5619 4.6340 4.6670 7.6138 8.8656 10.2174 11.1274 13.5347 14.6760 15.1618 16.8572 19.9444 21.0804 24.2367 24.4841 k =-0.2537 0.4229-0.2537 ( 1252 PWs) bands (ev): -5.9914 0.1082 4.2510 4.3809 7.3057 9.2862 10.3507 11.9816 14.2821 14.8064 15.6732 18.2221 21.6625 22.3907 22.6279 23.2571 k =-0.3383 0.5075-0.3383 ( 1242 PWs) bands (ev): -5.4110 -1.1059 3.9196 4.2612 7.0754 9.4327 10.2349 12.9380 14.4362 16.0938 16.7733 18.5766 19.8483 21.8303 23.4696 24.2876 k = 0.5921-0.4229 0.5921 ( 1234 PWs) bands (ev): -4.9788 -1.8304 3.7044 4.2794 6.9550 9.5108 10.0601 13.4069 15.3518 17.0132 17.4491 17.8832 18.7562 20.4146 24.7817 27.0503 k = 0.5075-0.3383 0.5075 ( 1240 PWs) bands (ev): -5.0824 -1.6671 3.6217 4.4296 6.9539 9.6483 9.9225 13.4662 15.3533 15.9450 17.0550 18.4604 19.7566 20.3957 24.0069 25.9273 k = 0.4229-0.2537 0.4229 ( 1255 PWs) bands (ev): -5.6056 -0.7351 3.6831 4.6973 7.0706 9.8047 9.8316 13.0270 14.4297 14.6015 16.9211 18.4870 20.7310 22.4458 22.8671 23.7390 k = 0.3383-0.1692 0.3383 ( 1259 PWs) bands (ev): -6.1753 0.5743 3.8995 5.0548 7.2894 9.5882 9.8788 11.9224 13.7762 14.3882 15.7790 17.7243 20.9772 22.1781 22.9884 24.7380 k = 0.2537-0.0846 0.2537 ( 1253 PWs) bands (ev): -6.6408 2.0564 4.2895 5.4444 7.5479 9.1862 9.4555 10.9569 13.6335 14.2915 14.9070 16.8587 18.9871 21.0405 23.3724 24.4765 k = 0.1692-0.0000 0.1692 ( 1265 PWs) bands (ev): -6.9545 3.4899 4.9212 5.7360 7.5572 8.7928 8.8769 9.9456 13.5355 14.0983 14.7617 17.1036 17.4253 19.2822 21.6536 27.0363 k = 0.0000 0.3383 0.0000 ( 1267 PWs) bands (ev): -6.7213 2.7624 4.5604 4.5604 7.4767 8.8967 10.4617 10.4617 12.8478 14.4596 16.0462 17.8848 17.8848 18.7129 23.7183 26.5673 k =-0.0846 0.4229-0.0846 ( 1264 PWs) bands (ev): -6.4072 1.6840 4.0891 4.1843 7.5024 8.9440 10.9429 11.0795 13.2359 15.3926 16.0588 17.7040 19.0360 20.2568 24.4626 24.6120 k =-0.1692 0.5075-0.1692 ( 1260 PWs) bands (ev): -5.9413 0.4052 3.5321 3.9303 7.6980 9.2137 10.8802 11.3448 14.6538 15.8073 16.4098 18.2082 20.7774 22.1234 22.4016 22.6002 k =-0.2537 0.5921-0.2537 ( 1256 PWs) bands (ev): -5.3700 -0.7938 3.0367 3.8223 7.6411 9.6916 11.2476 11.2561 15.5234 16.4292 17.3596 18.5092 19.8185 21.9669 22.9916 24.7969 k = 0.6767-0.3383 0.6767 ( 1235 PWs) bands (ev): -4.8432 -1.6733 2.6718 3.8666 7.5816 9.8004 10.9981 12.4545 15.2866 17.2381 17.4511 18.1454 19.1819 22.7267 24.3562 25.3201 k = 0.5921-0.2537 0.5921 ( 1238 PWs) bands (ev): -4.7465 -1.8154 2.4668 4.0570 7.6237 9.8649 10.7364 13.6975 14.7247 15.7890 16.4943 19.6735 20.8646 21.4040 23.7998 26.5078 k = 0.5075-0.1692 0.5075 ( 1246 PWs) bands (ev): -5.1905 -1.1105 2.4491 4.3748 7.7681 10.0211 10.4690 12.8509 14.3786 15.2116 17.2001 19.1053 20.8351 22.6386 22.8859 24.3962 k = 0.4229-0.0846 0.4229 ( 1257 PWs) bands (ev): -5.7719 -0.0081 2.6678 4.7802 7.9628 10.0937 10.1577 11.5950 13.4972 15.6170 17.2043 18.4451 20.0943 21.2975 24.6787 24.8274 k = 0.3383 0.0000 0.3383 ( 1255 PWs) bands (ev): -6.2772 1.1389 3.2401 5.1908 8.0262 9.5768 9.7598 11.1773 13.2848 15.4740 15.5215 17.9785 19.2590 22.0398 22.8850 25.0177 k = 0.0000 0.5075 0.0000 ( 1283 PWs) bands (ev): -6.1457 1.1620 3.7870 3.7870 6.8732 8.7503 11.9453 11.9453 13.2156 16.2688 16.6696 19.1141 19.1141 19.7804 24.0863 24.0863 k =-0.0846 0.5921-0.0846 ( 1260 PWs) bands (ev): -5.7259 0.2466 3.2693 3.5101 6.9853 8.5288 12.0055 12.4928 14.6010 17.0433 17.0751 19.1560 20.3260 21.6087 22.1561 22.4672 k =-0.1692 0.6767-0.1692 ( 1251 PWs) bands (ev): -5.1787 -0.7551 2.5918 3.3829 7.2293 9.0488 11.6858 12.5480 16.4598 17.0208 17.9106 19.1040 19.9476 21.7211 22.1829 24.0025 k = 0.7612-0.2537 0.7612 ( 1240 PWs) bands (ev): -4.6017 -1.6282 2.0188 3.4147 7.2972 10.2921 11.4561 12.2998 16.1425 17.5686 18.0400 18.5515 19.6668 23.1351 24.3024 25.3284 k = 0.6767-0.1692 0.6767 ( 1244 PWs) bands (ev): -4.3228 -1.9952 1.6560 3.6019 7.4283 11.1017 11.9483 12.1285 14.5597 15.8397 17.9569 19.9992 21.3660 23.4148 23.8951 26.1996 k = 0.5921-0.0846 0.5921 ( 1244 PWs) bands (ev): -4.6618 -1.5419 1.5682 3.9267 7.6745 11.1406 11.5059 12.7453 13.9848 14.4417 18.1271 20.0686 21.7277 23.2541 23.3710 26.0621 k = 0.5075 0.0000 0.5075 ( 1243 PWs) bands (ev): -5.2394 -0.7372 1.8623 4.3485 7.9574 10.8569 11.1530 11.3698 13.6525 15.5930 18.1576 18.8246 20.1355 22.7517 24.3678 25.6404 k = 0.0000 0.6767 0.0000 ( 1258 PWs) bands (ev): -5.3512 -0.3793 3.2016 3.2016 6.4902 7.8571 13.4827 13.4827 14.6936 17.5432 18.0283 20.8277 20.8277 21.2548 21.8473 21.8473 k =-0.0846 0.7612-0.0846 ( 1248 PWs) bands (ev): -4.8364 -1.1710 2.7090 3.0407 6.6880 7.7348 13.4993 13.9163 16.2542 18.1464 18.2670 20.1328 20.6077 21.3283 22.1665 23.3976 k = 0.8458-0.1692 0.8458 ( 1242 PWs) bands (ev): -4.2419 -1.9324 1.9983 3.0411 6.8894 8.5989 13.1762 13.7785 16.6041 17.8451 18.2712 19.9540 20.1669 22.4702 23.6851 24.0436 k = 0.7612-0.0846 0.7612 ( 1242 PWs) bands (ev): -3.8286 -2.3866 1.4412 3.2021 7.0456 10.1158 12.8979 13.3308 14.7864 16.1600 19.5500 20.3811 21.6945 23.0441 24.0040 24.1479 k = 0.6767 0.0000 0.6767 ( 1234 PWs) bands (ev): -4.0982 -2.0880 1.2434 3.5094 7.3246 11.8832 12.5495 12.5740 13.1787 14.9627 19.8362 20.0827 22.0258 23.4888 24.1519 25.1013 k = 0.0000 0.8458 0.0000 ( 1254 PWs) bands (ev): -4.3527 -1.8352 2.8406 2.8406 6.3790 7.0673 14.9556 14.9556 16.3655 18.6677 18.7722 19.9228 19.9228 21.6723 23.0243 23.0243 k = 0.9304-0.0846 0.9304 ( 1250 PWs) bands (ev): -3.7607 -2.5207 2.4270 2.8012 6.6145 7.2065 14.9408 15.1550 17.0603 18.1575 18.3476 19.9140 20.2550 21.5622 23.0542 24.4618 k = 0.8458 0.0000 0.8458 ( 1252 PWs) bands (ev): -3.3579 -2.9004 1.7987 2.9252 6.7699 8.4308 14.3578 14.5422 15.5143 16.9465 19.2355 21.2721 21.3956 22.1462 23.2103 23.2295 k = 0.0000-1.0150 0.0000 ( 1234 PWs) bands (ev): -3.1710 -3.1710 2.7190 2.7190 6.5671 6.5671 15.7877 15.7877 17.8996 17.8996 18.9447 18.9447 20.0440 20.0440 25.6542 25.6554 k =-0.1692 0.3383 0.0000 ( 1260 PWs) bands (ev): -6.6096 2.1686 4.0736 5.0031 8.1828 8.4010 10.2109 10.7859 13.2610 14.7635 15.2778 17.5722 18.2455 20.5502 23.9817 24.4751 k =-0.2537 0.4229-0.0846 ( 1259 PWs) bands (ev): -6.1925 0.9102 3.4406 4.6996 8.1391 8.8837 10.6816 11.0226 13.7646 15.2547 16.0410 17.8077 19.9233 22.1082 22.4660 24.7453 k =-0.3383 0.5075-0.1692 ( 1254 PWs) bands (ev): -5.6487 -0.3682 3.0791 4.3523 7.9190 9.3111 10.7550 11.6712 14.7098 15.2059 17.3399 18.3194 20.5785 21.8665 22.9141 24.6944 k = 0.5921-0.4229 0.7612 ( 1245 PWs) bands (ev): -5.0781 -1.4151 2.8936 4.1002 7.7601 9.3642 10.7417 12.7973 14.9723 16.1012 17.1112 18.7499 19.9012 22.1874 23.4807 24.9177 k = 0.5075-0.3383 0.6767 ( 1238 PWs) bands (ev): -4.7840 -1.8725 2.8371 4.0089 7.7045 9.3434 10.7213 13.6661 14.8128 16.1290 17.4620 18.1531 20.4919 21.1307 24.7087 26.0124 k =-0.1692 0.5075 0.0000 ( 1258 PWs) bands (ev): -6.0412 0.8158 3.3208 4.0251 7.5881 8.9233 10.9573 11.7958 14.0343 16.2576 16.4405 18.4523 19.5894 21.6803 22.1790 24.2096 k =-0.2537 0.5921-0.0846 ( 1256 PWs) bands (ev): -5.5338 -0.2281 2.7145 3.7317 7.9172 9.2465 10.6573 12.2366 15.1421 16.4771 17.5346 18.7831 20.3780 21.2860 22.6489 23.8799 k = 0.6767-0.3383 0.8458 ( 1245 PWs) bands (ev): -4.9493 -1.2325 2.2907 3.5234 7.9764 9.8783 10.8249 12.2726 15.8581 16.5655 17.7271 18.8700 20.1316 21.9178 23.8730 25.1937 k = 0.5921-0.2537 0.7612 ( 1242 PWs) bands (ev): -4.5073 -1.8780 2.0210 3.5048 8.0401 9.8078 11.8332 12.4757 14.5008 17.1191 17.7043 18.3214 21.1436 23.2664 24.1631 25.2606 k = 0.5075-0.1692 0.6767 ( 1249 PWs) bands (ev): -4.6281 -1.7073 1.9225 3.6787 8.2019 9.7065 11.7338 12.8597 14.1446 15.9253 17.3657 19.7399 21.6446 22.3658 23.4960 25.7135 k = 0.4229-0.0846 0.5921 ( 1247 PWs) bands (ev): -5.1660 -0.8908 2.0532 4.0046 8.4330 9.6177 11.0494 12.0473 14.5832 15.6399 17.8067 19.1728 20.3883 22.3548 23.5510 25.0381 k = 0.3383 0.0000 0.5075 ( 1261 PWs) bands (ev): -5.7337 0.0777 2.5229 4.4012 8.6051 9.1241 10.6975 11.4310 13.9122 16.2322 17.0312 18.8601 19.7412 21.1236 24.0362 24.8509 k =-0.1692 0.6767-0.0000 ( 1252 PWs) bands (ev): -5.2604 -0.5435 2.7750 3.2253 7.1889 8.2984 12.0174 13.4214 15.5267 17.5270 17.8679 19.8129 20.3567 21.4251 21.9095 24.1508 k = 0.7612-0.2537 0.9304 ( 1248 PWs) bands (ev): -4.6856 -1.3774 2.1793 3.0072 7.5496 8.8614 11.6612 13.7389 16.4629 16.9317 18.9205 19.1757 20.5355 21.3781 23.0995 24.2842 k = 0.6767-0.1692 0.8458 ( 1242 PWs) bands (ev): -4.1462 -2.0534 1.6619 3.0106 7.6893 10.2437 11.3308 13.4522 14.9135 17.6531 18.4945 19.1041 21.4895 22.9795 24.2141 24.8301 k = 0.5921-0.0846 0.7612 ( 1242 PWs) bands (ev): -4.0956 -2.1058 1.3878 3.2124 7.9100 11.0311 11.9989 12.4263 13.9051 16.0057 19.0960 20.0141 22.1159 22.8406 24.6241 24.7431 k = 0.5075 0.0000 0.6767 ( 1240 PWs) bands (ev): -4.5919 -1.5277 1.4794 3.5691 8.2276 10.6578 11.2199 12.9584 14.0995 14.8833 19.2266 19.3688 21.4080 23.2978 23.6554 25.1112 k = 0.8458-0.1692 1.0150 ( 1245 PWs) bands (ev): -4.2855 -1.8804 2.4758 2.6919 7.0422 7.6073 13.4188 14.8557 17.0341 17.2664 18.9872 19.9807 20.4972 21.7246 22.5768 23.3789 k = 0.7612-0.0846 0.9304 ( 1244 PWs) bands (ev): -3.6928 -2.5216 1.8883 2.6424 7.3538 8.5268 13.0561 14.3310 16.0266 17.7841 18.5682 20.2545 21.8530 22.0847 23.3981 24.3035 k = 0.6767 0.0000 0.8458 ( 1242 PWs) bands (ev): -3.5838 -2.6054 1.4177 2.8459 7.5722 10.1364 12.6614 12.7868 15.1648 16.5210 19.5716 20.8010 22.0367 22.3186 24.0444 24.3212 k =-0.1692-1.0150 0.0000 ( 1256 PWs) bands (ev): -3.1452 -3.1452 2.4436 2.4436 7.1773 7.1773 14.7770 14.7770 17.3728 17.3728 19.1154 19.1154 21.5063 21.5063 24.1249 24.1249 k = 0.6767-0.3383 1.0150 ( 1248 PWs) bands (ev): -4.9974 -0.9734 2.0446 3.3576 8.7363 9.2773 10.2687 13.2409 15.4278 16.0672 18.6535 19.3114 20.1213 22.3457 22.6284 24.5413 k = 0.5921-0.2537 0.9304 ( 1241 PWs) bands (ev): -4.4153 -1.7305 1.6820 3.0249 9.0189 9.6425 10.6387 13.4633 14.5518 16.4864 18.8048 19.5391 21.5371 22.0378 23.7569 25.4399 k = 0.5075-0.1692 0.8458 ( 1240 PWs) bands (ev): -4.0928 -2.1232 1.5741 2.8978 9.0695 9.5347 12.1661 12.1939 14.1241 18.0382 18.1128 18.7465 22.6387 23.1355 23.9835 24.8592 k = 0.6767-0.1692 1.0150 ( 1239 PWs) bands (ev): -4.1000 -2.0320 1.8581 2.5101 8.5623 8.9521 11.2602 14.0485 15.6906 17.1168 19.2968 20.0040 21.0616 22.3594 22.4834 25.5140 k = 0.5921-0.0846 0.9304 ( 1237 PWs) bands (ev): -3.6175 -2.5303 1.5711 2.3530 8.8998 10.3080 10.9060 12.3787 15.7724 17.9179 18.5237 20.0779 21.8313 23.0727 23.5827 24.6314 k = 0.5075 0.0000 0.8458 ( 1241 PWs) bands (ev): -3.8443 -2.2923 1.4474 2.5767 9.1853 10.4939 10.8085 12.1196 15.2909 16.8006 19.4641 20.2546 21.2982 22.4459 24.3843 25.2358 k =-0.3383-1.0150 0.0000 ( 1246 PWs) bands (ev): -3.0909 -3.0909 2.0037 2.0037 8.6342 8.6342 12.6807 12.6807 17.2404 17.2404 19.2218 19.2218 23.0646 23.0646 23.5078 23.5078 k =-0.5075-1.0150 0.0000 ( 1232 PWs) bands (ev): -3.0624 -3.0624 1.8168 1.8168 10.4368 10.4368 10.6374 10.6374 17.2378 17.2378 19.2712 19.2712 22.8189 22.8189 23.5827 23.5827 highest occupied, lowest unoccupied level (ev): 5.9013 6.1828 ! total energy = -15.98989532 Ry Harris-Foulkes estimate = -15.98989532 Ry estimated scf accuracy < 1.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 3.96586429 Ry hartree contribution = 1.12578929 Ry xc contribution = -4.71792985 Ry ewald contribution = -16.36361904 Ry convergence has been achieved in 7 iterations Forces acting on atoms (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 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.07 0.00000048 -0.00000000 -0.00000000 0.07 -0.00 -0.00 -0.00000000 0.00000048 0.00000000 -0.00 0.07 0.00 -0.00000000 0.00000000 0.00000048 -0.00 0.00 0.07 Writing output data file Ge.save init_run : 2.04s CPU 2.06s WALL ( 2 calls) electrons : 72.21s CPU 72.53s WALL ( 5 calls) update_pot : 0.62s CPU 0.62s WALL ( 3 calls) forces : 0.74s CPU 0.74s WALL ( 5 calls) stress : 2.47s CPU 2.49s WALL ( 5 calls) Called by init_run: wfcinit : 1.75s CPU 1.77s WALL ( 2 calls) potinit : 0.08s CPU 0.08s WALL ( 2 calls) Called by electrons: c_bands : 62.00s CPU 62.27s WALL ( 26 calls) sum_band : 10.12s CPU 10.17s WALL ( 26 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 31 calls) mix_rho : 0.03s CPU 0.03s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.17s CPU 1.26s WALL ( 4608 calls) cegterg : 58.23s CPU 58.54s WALL ( 1872 calls) Called by sum_band: Called by *egterg: h_psi : 52.31s CPU 52.48s WALL ( 6937 calls) g_psi : 0.63s CPU 0.64s WALL ( 4921 calls) cdiaghg : 2.30s CPU 2.40s WALL ( 6577 calls) Called by h_psi: add_vuspsi : 1.09s CPU 1.12s WALL ( 6937 calls) General routines calbec : 1.30s CPU 1.36s WALL ( 8737 calls) fft : 0.06s CPU 0.06s WALL ( 147 calls) fftw : 53.93s CPU 54.19s WALL ( 191812 calls) davcio : 0.00s CPU 0.01s WALL ( 144 calls) PWSCF : 1m18.50s CPU 1m19.00s WALL This run was terminated on: 16:52:39 24Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=