Program PWSCF v.5.3.0 (svn rev. 11974) starts on 21Oct2016 at 17:35: 8 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 = 305.5803 (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.pz-hgh.UPF MD5 check sum: ef808dc9bc7d25ec8ab95ddc4748a390 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 charge 5.99998, renormalised to 8.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 1.1 total cpu time spent up to now is 7.2 secs total energy = -15.98471389 Ry Harris-Foulkes estimate = -16.01399070 Ry estimated scf accuracy < 0.07737849 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.4 secs total energy = -15.98864268 Ry Harris-Foulkes estimate = -15.98916125 Ry estimated scf accuracy < 0.00319998 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-05, avg # of iterations = 1.4 total cpu time spent up to now is 13.6 secs total energy = -15.98869092 Ry Harris-Foulkes estimate = -15.98870352 Ry estimated scf accuracy < 0.00008274 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.4 total cpu time spent up to now is 17.3 secs total energy = -15.98869372 Ry Harris-Foulkes estimate = -15.98869375 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.6 total cpu time spent up to now is 20.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.3127 5.3844 5.4353 5.4353 5.4353 8.0352 8.0352 8.0352 11.7790 14.9600 14.9600 16.3153 16.3153 16.3153 19.1379 30.1681 k =-0.0833 0.0833-0.0833 ( 1309 PWs) bands (ev): -7.2287 3.8651 5.2726 5.2726 6.3712 8.2553 8.2553 8.3985 12.2461 14.3945 14.3945 15.8879 17.1956 17.1956 19.8746 28.2868 k =-0.1667 0.1667-0.1667 ( 1315 PWs) bands (ev): -6.9805 2.2385 4.9251 4.9251 6.3698 8.7201 8.7201 9.5728 13.2141 13.8312 13.8312 15.4517 18.7550 18.7550 21.4483 26.0024 k =-0.2500 0.2500-0.2500 ( 1323 PWs) bands (ev): -6.5802 0.6958 4.5713 4.5713 6.0743 9.1048 9.1048 11.0315 13.4391 13.8100 13.8100 16.3176 20.5762 20.5762 23.2803 23.7041 k =-0.3333 0.3333-0.3333 ( 1308 PWs) bands (ev): -6.0614 -0.6667 4.2921 4.2921 5.8030 9.2446 9.2446 12.4414 13.2572 14.4563 14.4563 17.7908 21.2631 21.2631 22.2161 22.8148 k =-0.4167 0.4167-0.4167 ( 1305 PWs) bands (ev): -5.5255 -1.7184 4.1176 4.1176 5.6282 9.2307 9.2307 12.6299 14.4510 15.6301 15.6301 17.7051 19.2842 19.2842 22.6785 25.0194 k = 0.5000-0.5000 0.5000 ( 1308 PWs) bands (ev): -5.2561 -2.1612 4.0586 4.0586 5.5683 9.2084 9.2084 12.5529 15.9113 16.4313 16.7471 16.7471 17.8970 17.8970 24.2190 25.9963 k = 0.0000 0.1667 0.0000 ( 1299 PWs) bands (ev): -7.2005 3.7998 4.9765 4.9765 6.9698 7.6824 8.6383 8.6383 12.3855 13.6149 15.0813 16.5502 16.5502 17.1976 20.2525 28.0970 k =-0.0833 0.2500-0.0833 ( 1311 PWs) bands (ev): -7.0064 2.5801 4.5833 4.6492 7.2447 7.7753 9.1992 9.4853 12.9513 13.2521 14.7584 16.1271 17.5761 18.5093 21.6430 26.0059 k =-0.1667 0.3333-0.1667 ( 1317 PWs) bands (ev): -6.6548 1.1188 4.2348 4.2384 6.9859 8.3322 9.6503 10.4846 12.9527 14.0496 14.5912 16.1942 19.2411 20.3419 23.3871 23.5758 k =-0.2500 0.4167-0.2500 ( 1315 PWs) bands (ev): -6.1693 -0.2630 3.8351 3.9912 6.6903 8.7686 9.7983 11.3620 13.6282 14.1938 15.0659 17.4191 20.8628 21.5968 21.7190 22.4383 k =-0.3333 0.5000-0.3333 ( 1314 PWs) bands (ev): -5.6188 -1.4166 3.5162 3.8748 6.4659 8.9371 9.7056 12.3265 13.8287 15.3461 16.1046 17.6735 19.0954 20.9907 22.5295 23.4568 k = 0.5833-0.4167 0.5833 ( 1311 PWs) bands (ev): -5.2136 -2.1003 3.3115 3.8902 6.3465 9.0246 9.5467 12.8404 14.6689 16.2166 16.7287 16.9803 18.0618 19.6076 23.8325 25.8357 k = 0.5000-0.3333 0.5000 ( 1300 PWs) bands (ev): -5.3101 -1.9467 3.2362 4.0323 6.3430 9.1569 9.4134 12.8928 14.6072 15.3046 16.2837 17.5977 18.9547 19.6216 23.0839 25.0347 k = 0.4167-0.2500 0.4167 ( 1306 PWs) bands (ev): -5.8029 -1.0644 3.3013 4.2870 6.4533 9.2892 9.3204 12.3618 13.7932 14.0250 16.2061 17.6294 19.9290 21.5997 21.9867 22.8580 k = 0.3333-0.1667 0.3333 ( 1315 PWs) bands (ev): -6.3447 0.1803 3.5171 4.6276 6.6592 9.0642 9.3355 11.2421 13.2484 13.7748 15.1246 16.9807 20.2384 21.3164 22.1774 23.7472 k = 0.2500-0.0833 0.2500 ( 1318 PWs) bands (ev): -6.7896 1.5877 3.9019 4.9985 6.8902 8.6682 8.8969 10.2949 13.1228 13.6762 14.2809 16.2351 18.3164 20.2970 22.5717 23.5274 k = 0.1667-0.0000 0.1667 ( 1311 PWs) bands (ev): -7.0898 2.9507 4.5130 5.2761 6.8529 8.2892 8.3488 9.3337 12.8983 13.5730 14.2079 16.4837 16.8126 18.5953 20.9056 25.9995 k = 0.0000 0.3333 0.0000 ( 1311 PWs) bands (ev): -6.8663 2.2163 4.1674 4.1674 7.0204 8.1544 9.8715 9.8715 12.3139 13.7925 15.4453 17.2602 17.2602 18.0487 22.8992 25.5401 k =-0.0833 0.4167-0.0833 ( 1319 PWs) bands (ev): -6.5654 1.1961 3.7073 3.8079 7.0381 8.2585 10.3771 10.4676 12.5827 14.7009 15.4599 17.0716 18.3704 19.5518 23.5399 23.6231 k =-0.1667 0.5000-0.1667 ( 1315 PWs) bands (ev): -6.1200 -0.0111 3.1629 3.5639 7.1942 8.5614 10.3662 10.7399 13.8876 15.1530 15.7836 17.4809 20.0477 21.2970 21.5935 21.7166 k =-0.2500 0.5833-0.2500 ( 1304 PWs) bands (ev): -5.5763 -1.1452 2.6818 3.4590 7.1102 9.0705 10.6680 10.7249 14.8836 15.6143 16.6720 17.6773 19.0692 21.1152 22.2041 23.9259 k = 0.6667-0.3333 0.6667 ( 1310 PWs) bands (ev): -5.0801 -1.9746 2.3308 3.4996 7.0337 9.2303 10.4402 11.8457 14.6563 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): -4.9902 -2.1071 2.1382 3.6799 7.0556 9.3199 10.1893 13.0070 14.0580 15.1562 15.8052 18.7076 20.0731 20.5770 22.9205 25.5606 k = 0.5000-0.1667 0.5000 ( 1299 PWs) bands (ev): -5.4074 -1.4438 2.1299 3.9817 7.1747 9.4819 9.9221 12.1612 13.8121 14.5453 16.4715 18.2355 20.0503 21.7548 22.0241 23.4918 k = 0.4167-0.0833 0.4167 ( 1318 PWs) bands (ev): -5.9594 -0.4012 2.3529 4.3668 7.3388 9.5467 9.5971 10.9639 12.9806 14.9332 16.3932 17.7421 19.3330 20.5255 23.7839 23.8088 k = 0.3333 0.0000 0.3333 ( 1313 PWs) bands (ev): -6.4416 0.6914 2.9100 4.7566 7.3677 9.0442 9.1867 10.5715 12.7850 14.7810 14.8217 17.3315 18.5716 21.1730 22.0823 24.1403 k = 0.0000 0.5000 0.0000 ( 1299 PWs) bands (ev): -6.3142 0.6795 3.4287 3.4287 6.4386 8.1692 11.2931 11.2931 12.5043 15.5399 16.0524 18.4526 18.4526 19.0941 23.1417 23.1417 k =-0.0833 0.5833-0.0833 ( 1309 PWs) bands (ev): -5.9126 -0.1929 2.9326 3.1634 6.5440 7.9906 11.3520 11.8276 13.7965 16.2955 16.4374 18.4732 19.6239 20.8678 21.3082 21.5628 k =-0.1667 0.6667-0.1667 ( 1296 PWs) bands (ev): -5.3906 -1.1432 2.2828 3.0407 6.7735 8.4958 11.0471 11.9034 15.5792 16.2864 17.2105 18.3540 19.1950 20.8832 21.4244 23.1803 k = 0.7500-0.2500 0.7500 ( 1301 PWs) bands (ev): -4.8442 -1.9680 1.7330 3.0699 6.8297 9.6710 10.8554 11.6803 15.3865 16.8606 17.1684 17.7852 18.9311 22.2673 23.4777 24.2783 k = 0.6667-0.1667 0.6667 ( 1304 PWs) bands (ev): -4.5839 -2.3109 1.3879 3.2475 6.9427 10.4257 11.3432 11.5305 13.8382 15.2116 17.2541 19.0375 20.5547 22.5581 22.9619 24.7296 k = 0.5833-0.0833 0.5833 ( 1306 PWs) bands (ev): -4.9036 -1.8839 1.3101 3.5564 7.1587 10.4999 10.9067 12.0307 13.3468 13.8811 17.4156 19.1906 20.8516 22.3519 22.4864 24.2480 k = 0.5000 0.0000 0.5000 ( 1312 PWs) bands (ev): -5.4519 -1.1168 1.5951 3.9573 7.3939 10.2753 10.5218 10.7416 13.1316 14.8737 17.3503 18.1133 19.3435 21.9256 23.3694 24.4384 k = 0.0000 0.6667 0.0000 ( 1299 PWs) bands (ev): -5.5534 -0.7970 2.8683 2.8683 6.0709 7.3820 12.7667 12.7667 13.8508 16.9031 17.2216 20.1118 20.1118 20.5311 20.9807 20.9807 k =-0.0833 0.7500-0.0833 ( 1303 PWs) bands (ev): -5.0613 -1.5545 2.4011 2.7139 6.2614 7.2679 12.7619 13.1945 15.3608 17.3189 17.5806 19.3630 19.8349 20.5385 21.4087 22.5194 k = 0.8333-0.1667 0.8333 ( 1300 PWs) bands (ev): -4.4957 -2.2812 1.7280 2.7136 6.4553 8.0933 12.4470 13.0807 15.7802 17.1392 17.3497 19.2135 19.4198 21.6077 22.8414 23.2191 k = 0.7500-0.0833 0.7500 ( 1305 PWs) bands (ev): -4.1085 -2.7096 1.2005 2.8668 6.5993 9.5484 12.1799 12.6517 14.0442 15.5351 18.6326 19.5712 20.8683 22.1876 23.1321 23.1891 k = 0.6667-0.0000 0.6667 ( 1300 PWs) bands (ev): -4.3674 -2.4208 1.0124 3.1595 6.8540 11.2164 11.8289 11.9212 12.5534 14.3919 18.9618 19.3330 21.0970 22.5636 23.3004 24.0755 k = 0.0000 0.8333 0.0000 ( 1298 PWs) bands (ev): -4.5977 -2.1898 2.5225 2.5225 5.9673 6.6358 14.1667 14.1667 15.4553 17.8693 17.9979 19.1398 19.1398 20.9214 22.2367 22.2369 k = 0.9167-0.0833 0.9167 ( 1306 PWs) bands (ev): -4.0323 -2.8463 2.1327 2.4844 6.1958 6.7638 14.1311 14.3615 16.1932 17.2513 17.6461 19.1919 19.4156 20.7907 22.2467 23.6297 k = 0.8333 0.0000 0.8333 ( 1310 PWs) bands (ev): -3.6549 -3.2058 1.5409 2.6026 6.3429 7.9353 13.5570 13.7881 14.7573 16.3084 18.2636 20.4031 20.5799 21.3585 22.3726 22.3885 k = 0.0000-1.0000 0.0000 ( 1298 PWs) bands (ev): -3.4674 -3.4674 2.4058 2.4058 6.1528 6.1528 14.9359 14.9359 16.9623 16.9623 18.2276 18.2276 19.3373 19.3373 24.6414 24.6712 k =-0.1667 0.3333 0.0000 ( 1319 PWs) bands (ev): -6.7595 1.6723 3.7056 4.5733 7.6937 7.7011 9.6325 10.1861 12.6981 14.0883 14.6966 16.9403 17.6041 19.8285 23.1561 23.5245 k =-0.2500 0.4167-0.0833 ( 1313 PWs) bands (ev): -6.3605 0.4771 3.0910 4.2860 7.5225 8.3225 10.0995 10.4635 13.1451 14.6079 15.3523 17.1386 19.2211 21.2421 21.6826 23.7763 k =-0.3333 0.5000-0.1667 ( 1311 PWs) bands (ev): -5.8421 -0.7337 2.7302 3.9584 7.3014 8.7895 10.1875 11.0873 14.0581 14.5711 16.5753 17.5433 19.7951 21.0675 22.0465 23.8175 k = 0.5833-0.4167 0.7500 ( 1306 PWs) bands (ev): -5.3023 -1.7238 2.5421 3.7214 7.1449 8.8805 10.1788 12.1673 14.3591 15.3876 16.3659 17.8786 19.1313 21.3387 22.5780 24.0323 k = 0.5000-0.3333 0.6667 ( 1306 PWs) bands (ev): -5.0272 -2.1536 2.4842 3.6359 7.0899 8.8714 10.1623 13.0080 14.1665 15.4663 16.7169 17.2928 19.6368 20.3230 23.7915 25.0571 k =-0.1667 0.5000 0.0000 ( 1313 PWs) bands (ev): -6.2151 0.3603 2.9857 3.6488 7.1218 8.2857 10.4071 11.1509 13.3082 15.5364 15.8026 17.8014 18.8985 20.9316 21.3089 23.2611 k =-0.2500 0.5833-0.0833 ( 1303 PWs) bands (ev): -5.7304 -0.6326 2.4000 3.3722 7.4218 8.6158 10.1385 11.5859 14.4035 15.7720 16.7730 18.0766 19.6097 20.5168 21.7696 23.0624 k = 0.6667-0.3333 0.8333 ( 1301 PWs) bands (ev): -5.1753 -1.5822 1.9849 3.1768 7.4545 9.2524 10.2989 11.6411 15.1562 15.7933 17.0297 18.0115 19.3695 21.1046 23.0292 24.1781 k = 0.5833-0.2500 0.7500 ( 1302 PWs) bands (ev): -4.7599 -2.1883 1.7234 3.1595 7.4964 9.2557 11.1933 11.8573 13.8388 16.4720 16.9498 17.4542 20.2820 22.3789 23.2521 24.3517 k = 0.5000-0.1667 0.6667 ( 1300 PWs) bands (ev): -4.8735 -2.0279 1.6336 3.3236 7.6297 9.1847 11.0965 12.1968 13.5105 15.2490 16.6843 18.8169 20.7882 21.5489 22.5825 24.7801 k = 0.4167-0.0833 0.5833 ( 1306 PWs) bands (ev): -5.3817 -1.2583 1.7687 3.6315 7.8249 9.0955 10.4654 11.4137 13.9642 14.9313 17.0692 18.3408 19.6356 21.4955 22.6830 24.0435 k = 0.3333 0.0000 0.5000 ( 1314 PWs) bands (ev): -5.9222 -0.3353 2.2246 4.0059 7.9521 8.5962 10.1778 10.8030 13.3236 15.5090 16.2524 18.1767 18.9797 20.3530 23.1285 23.9421 k =-0.1667 0.6667-0.0000 ( 1308 PWs) bands (ev): -5.4676 -0.9515 2.4637 2.8929 6.7391 7.7890 11.3649 12.7063 14.7090 16.7446 17.1592 19.1274 19.5749 20.6622 21.0490 22.4728 k = 0.7500-0.2500 0.9167 ( 1303 PWs) bands (ev): -4.9198 -1.7479 1.8962 2.6870 7.0827 8.3317 11.0307 13.0138 15.6829 16.1331 18.0912 18.4650 19.7713 20.5887 22.2459 23.3799 k = 0.6667-0.1667 0.8333 ( 1297 PWs) bands (ev): -4.4100 -2.3881 1.4039 2.6897 7.2092 9.6508 10.7330 12.7321 14.2316 16.9069 17.6103 18.3886 20.6311 22.1248 23.3010 23.9420 k = 0.5833-0.0833 0.7500 ( 1299 PWs) bands (ev): -4.3651 -2.4350 1.1451 2.8809 7.4086 10.4087 11.3731 11.7517 13.2570 15.3326 18.3363 19.1199 21.3087 21.9047 23.7004 23.8012 k = 0.5000 0.0000 0.6667 ( 1303 PWs) bands (ev): -4.8355 -1.8828 1.2330 3.2193 7.6883 10.0692 10.6130 12.2384 13.4661 14.2678 18.4049 18.6417 20.5032 22.4234 22.7288 24.1804 k = 0.8333-0.1667 1.0000 ( 1306 PWs) bands (ev): -4.5350 -2.2346 2.1782 2.3862 6.6007 7.1465 12.7024 14.0606 16.1481 16.4957 18.2154 19.1769 19.7198 20.9805 21.7489 22.5334 k = 0.7500-0.0833 0.9167 ( 1299 PWs) bands (ev): -3.9718 -2.8483 1.6253 2.3385 6.8992 8.0255 12.3618 13.5645 15.2807 16.9901 17.7230 19.4345 21.0191 21.2852 22.5535 23.3886 k = 0.6667 0.0000 0.8333 ( 1304 PWs) bands (ev): -3.8753 -2.9231 1.1808 2.5320 7.1020 9.5690 12.0054 12.0886 14.4193 15.8467 18.6349 19.9867 21.2497 21.4695 23.1482 23.3722 k =-0.1667-1.0000-0.0000 ( 1304 PWs) bands (ev): -3.4446 -3.4446 2.1486 2.1486 6.7338 6.7338 13.9930 13.9930 16.5405 16.5405 18.3265 18.3265 20.6981 20.6981 23.2968 23.2968 k = 0.6667-0.3333 1.0000 ( 1300 PWs) bands (ev): -5.2187 -1.3565 1.7691 3.0202 8.2244 8.6318 9.7802 12.5283 14.7283 15.3403 17.8336 18.5823 19.3658 21.4803 21.7909 23.5917 k = 0.5833-0.2500 0.9167 ( 1300 PWs) bands (ev): -4.6664 -2.0788 1.4214 2.7065 8.4369 9.0913 10.0927 12.7249 13.9095 15.7509 18.0809 18.6610 20.7474 21.1675 22.8364 24.5109 k = 0.5000-0.1667 0.8333 ( 1302 PWs) bands (ev): -4.3629 -2.4491 1.3161 2.5867 8.4586 9.0467 11.5219 11.5397 13.4790 17.2652 17.2995 18.0066 21.6901 22.2785 23.1336 23.9131 k = 0.6667-0.1667 1.0000 ( 1306 PWs) bands (ev): -4.3621 -2.3804 1.5941 2.2190 8.0580 8.4154 10.6564 13.2928 14.9831 16.3112 18.4370 19.2136 20.3229 21.5074 21.6188 24.5969 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 15.0213 17.0789 17.7245 19.2757 21.0183 22.2129 22.7553 23.7112 k = 0.5000 0.0000 0.8333 ( 1297 PWs) bands (ev): -4.1225 -2.6267 1.2071 2.2815 8.6220 9.9065 10.2368 11.4860 14.5541 16.0629 18.5685 19.4649 20.5406 21.5708 23.4429 24.3607 k =-0.3333-1.0000 0.0000 ( 1300 PWs) bands (ev): -3.3971 -3.3971 1.7363 1.7363 8.1256 8.1256 12.0118 12.0118 16.4134 16.4134 18.4194 18.4194 22.2480 22.2480 22.6594 22.6594 k =-0.5000-1.0000 0.0000 ( 1316 PWs) bands (ev): -3.3727 -3.3727 1.5611 1.5611 9.7774 9.7774 10.1342 10.1342 16.4082 16.4082 18.4649 18.4649 22.0338 22.0338 22.7203 22.7203 highest occupied, lowest unoccupied level (ev): 5.4353 5.4353 ! total energy = -15.98869383 Ry Harris-Foulkes estimate = -15.98869383 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.63949726 Ry hartree contribution = 1.16683260 Ry xc contribution = -4.67302453 Ry ewald contribution = -16.12199916 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= -29.48 -0.00020037 0.00000000 0.00000000 -29.48 0.00 0.00 0.00000000 -0.00020037 -0.00000000 0.00 -29.48 -0.00 0.00000000 -0.00000000 -0.00020037 0.00 -0.00 -29.48 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -15.9886938264 Ry new trust radius = 0.0175130037 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 301.01112 a.u.^3 ( 44.60525 Ang^3 ) CELL_PARAMETERS (alat= 10.69206964) -0.497495402 -0.000000000 0.497495402 0.000000000 0.497495402 0.497495402 -0.497495402 0.497495402 -0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 0.000000000 -0.000000000 Ge 0.248747701 0.248747701 0.248747701 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 7.90892, renormalised to 8.00000 total cpu time spent up to now is 21.4 secs per-process dynamical memory: 41.3 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 24.4 secs total energy = -15.98937668 Ry Harris-Foulkes estimate = -15.94616860 Ry estimated scf accuracy < 0.00006402 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-07, avg # of iterations = 2.2 total cpu time spent up to now is 27.1 secs total energy = -15.98947438 Ry Harris-Foulkes estimate = -15.98948661 Ry estimated scf accuracy < 0.00003438 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.3 secs total energy = -15.98947162 Ry Harris-Foulkes estimate = -15.98947546 Ry estimated scf accuracy < 0.00000724 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 31.5 secs total energy = -15.98947253 Ry Harris-Foulkes estimate = -15.98947262 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 1.3 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.2707 5.5904 5.5904 5.5904 5.6814 8.1999 8.1999 8.1999 11.9781 15.1560 15.1560 16.5146 16.5146 16.5146 19.3692 30.6166 k =-0.0838 0.0838-0.0838 ( 1309 PWs) bands (ev): -7.1855 4.0576 5.4243 5.4243 6.6089 8.4242 8.4242 8.5817 12.4508 14.5807 14.5807 16.0832 17.4079 17.4079 20.1131 28.6868 k =-0.1675 0.1675-0.1675 ( 1315 PWs) bands (ev): -6.9337 2.4014 5.0705 5.0705 6.5878 8.8959 8.8959 9.7966 13.4254 14.0101 14.0101 15.6507 18.9856 18.9856 21.7026 26.3798 k =-0.2513 0.2513-0.2513 ( 1323 PWs) bands (ev): -6.5274 0.8328 4.7112 4.7112 6.2835 9.2824 9.2824 11.2777 13.6301 13.9921 13.9921 16.5589 20.8275 20.8275 23.5681 24.0069 k =-0.3350 0.3350-0.3350 ( 1308 PWs) bands (ev): -6.0000 -0.5521 4.4281 4.4281 6.0087 9.4175 9.4175 12.6759 13.4634 14.6530 14.6530 18.0776 21.5419 21.5419 22.5421 23.0859 k =-0.4188 0.4188-0.4188 ( 1305 PWs) bands (ev): -5.4539 -1.6223 4.2514 4.2514 5.8324 9.3983 9.3983 12.8039 14.7250 15.8476 15.8476 18.0221 19.5382 19.5382 22.9897 25.3141 k = 0.5025-0.5025 0.5025 ( 1308 PWs) bands (ev): -5.1781 -2.0741 4.1915 4.1915 5.7722 9.3740 9.3740 12.7228 16.1692 16.7725 16.9895 16.9895 18.1250 18.1250 24.5401 26.3529 k = 0.0000 0.1675 0.0000 ( 1299 PWs) bands (ev): -7.1569 4.0039 5.1215 5.1215 7.2161 7.8427 8.8151 8.8151 12.5917 13.7913 15.2784 16.7518 16.7518 17.4118 20.4957 28.4748 k =-0.0838 0.2513-0.0838 ( 1311 PWs) bands (ev): -6.9601 2.7574 4.7214 4.7944 7.4671 7.9493 9.3848 9.6896 13.1260 13.4660 14.9491 16.3265 17.7914 18.7363 21.9013 26.3430 k =-0.1675 0.3350-0.1675 ( 1317 PWs) bands (ev): -6.6033 1.2677 4.3677 4.3808 7.1954 8.5095 9.8394 10.6993 13.1450 14.2591 14.7815 16.4145 19.4759 20.5885 23.6721 23.8794 k =-0.2513 0.4188-0.2513 ( 1315 PWs) bands (ev): -6.1101 -0.1383 3.9734 4.1209 6.8950 8.9413 9.9827 11.5699 13.8461 14.3967 15.2684 17.6861 21.1301 21.8616 22.0228 22.7117 k =-0.3350 0.5025-0.3350 ( 1314 PWs) bands (ev): -5.5496 -1.3123 3.6503 4.0034 6.6684 9.1026 9.8824 12.5318 14.0314 15.5943 16.3277 17.9736 19.3466 21.2708 22.8430 23.7343 k = 0.5863-0.4188 0.5863 ( 1311 PWs) bands (ev): -5.1355 -2.0096 3.4422 4.0197 6.5486 9.1870 9.7182 13.0304 14.8968 16.4841 16.9691 17.2782 18.2935 19.8760 24.1493 26.1383 k = 0.5025-0.3350 0.5025 ( 1300 PWs) bands (ev): -5.2343 -1.8527 3.3645 4.1645 6.5459 9.3210 9.5835 13.0853 14.8558 15.5182 16.5417 17.8848 19.2201 19.8799 23.3920 25.3327 k = 0.4188-0.2513 0.4188 ( 1306 PWs) bands (ev): -5.7371 -0.9538 3.4283 4.4235 6.6584 9.4613 9.4912 12.5854 14.0041 14.2171 16.4443 17.9146 20.1964 21.8823 22.2819 23.1504 k = 0.3350-0.1675 0.3350 ( 1315 PWs) bands (ev): -6.2883 0.3126 3.6443 4.7697 6.8687 9.2391 9.5169 11.4692 13.4244 13.9788 15.3427 17.2278 20.4851 21.6043 22.4483 24.0786 k = 0.2513-0.0838 0.2513 ( 1318 PWs) bands (ev): -6.7400 1.7452 4.0308 5.1468 7.1089 8.8410 9.0831 10.5148 13.2931 13.8818 14.4887 16.4428 18.5403 20.5452 22.8388 23.8448 k = 0.1675-0.0000 0.1675 ( 1311 PWs) bands (ev): -7.0447 3.1324 4.6489 5.4291 7.0864 8.4572 8.5247 9.5363 13.1107 13.7482 14.3925 16.6904 17.0172 18.8246 21.1550 26.3466 k = 0.0000 0.3350 0.0000 ( 1311 PWs) bands (ev): -6.8180 2.3993 4.2983 4.2983 7.1725 8.4013 10.0683 10.0683 12.4905 14.0149 15.6457 17.4687 17.4687 18.2703 23.1724 25.8834 k =-0.0838 0.4188-0.0838 ( 1319 PWs) bands (ev): -6.5127 1.3596 3.8342 3.9332 7.1929 8.4874 10.5664 10.6717 12.7977 14.9317 15.6597 17.2825 18.5926 19.7872 23.8484 23.9535 k =-0.1675 0.5025-0.1675 ( 1315 PWs) bands (ev): -6.0604 0.1285 3.2855 3.6858 7.3629 8.7781 10.5379 10.9418 14.1415 15.3720 15.9924 17.7227 20.2914 21.5729 21.8699 22.0050 k =-0.2513 0.5863-0.2513 ( 1304 PWs) bands (ev): -5.5075 -1.0273 2.7996 3.5800 7.2882 9.2765 10.8616 10.9022 15.0983 15.8850 16.9014 17.9534 19.3192 21.3995 22.4671 24.2181 k = 0.6700-0.3350 0.6700 ( 1310 PWs) bands (ev): -5.0013 -1.8735 2.4439 3.6217 7.2171 9.4195 10.6266 12.0488 14.8672 16.7150 16.9767 17.5464 18.7047 22.1337 23.7281 24.7474 k = 0.5863-0.2513 0.5863 ( 1299 PWs) bands (ev): -4.9091 -2.0091 2.2473 3.8054 7.2456 9.5009 10.3720 13.2383 14.2801 15.3672 16.0348 19.0285 20.3373 20.8525 23.2141 25.8771 k = 0.5025-0.1675 0.5025 ( 1299 PWs) bands (ev): -5.3352 -1.3319 2.2359 4.1125 7.3729 9.6613 10.1048 12.3915 14.0009 14.7676 16.7148 18.5245 20.3120 22.0496 22.3119 23.7931 k = 0.4188-0.0838 0.4188 ( 1318 PWs) bands (ev): -5.8970 -0.2694 2.4575 4.5043 7.5469 9.7293 9.7841 11.1741 13.1528 15.1613 16.6627 17.9765 19.5872 20.7830 24.0831 24.1485 k = 0.3350 0.0000 0.3350 ( 1313 PWs) bands (ev): -6.3868 0.8414 3.0198 4.9010 7.5870 9.2219 9.3777 10.7736 12.9517 15.0122 15.0535 17.5474 18.8009 21.4626 22.3504 24.4338 k = 0.0000 0.5025 0.0000 ( 1299 PWs) bands (ev): -6.2579 0.8409 3.5480 3.5480 6.5834 8.3648 11.5106 11.5106 12.7382 15.7831 16.2583 18.6735 18.6735 19.3232 23.4571 23.4571 k =-0.0838 0.5863-0.0838 ( 1309 PWs) bands (ev): -5.8504 -0.0460 3.0446 3.2788 6.6911 8.1715 11.5690 12.0496 14.0630 16.5452 16.6501 18.7009 19.8584 21.1152 21.5914 21.8647 k =-0.1675 0.6700-0.1675 ( 1296 PWs) bands (ev): -5.3199 -1.0134 2.3856 3.1546 6.9257 8.6813 11.2586 12.1187 15.8720 16.5320 17.4440 18.6034 19.4461 21.1628 21.6777 23.4551 k = 0.7538-0.2513 0.7538 ( 1301 PWs) bands (ev): -4.7634 -1.8543 1.8280 3.1847 6.9860 9.8794 11.0539 11.8873 15.6393 17.0967 17.4624 18.0360 19.1765 22.5569 23.7532 24.6286 k = 0.6700-0.1675 0.6700 ( 1304 PWs) bands (ev): -4.4970 -2.2051 1.4769 3.3655 7.1052 10.6507 11.5454 11.7301 14.0783 15.4210 17.4894 19.3571 20.8255 22.8441 23.2731 25.0555 k = 0.5863-0.0838 0.5863 ( 1306 PWs) bands (ev): -4.8231 -1.7695 1.3959 3.6797 7.3314 10.7130 11.1069 12.2693 13.5588 14.0680 17.6537 19.4845 21.1420 22.6526 22.7819 24.5567 k = 0.5025 0.0000 0.5025 ( 1312 PWs) bands (ev): -5.3811 -0.9899 1.6840 4.0875 7.5825 10.4694 10.7325 10.9501 13.3052 15.1133 17.6203 18.3508 19.6064 22.2013 23.7020 24.7700 k = 0.0000 0.6700 0.0000 ( 1299 PWs) bands (ev): -5.4860 -0.6574 2.9793 2.9793 6.2105 7.5414 13.0056 13.0056 14.1296 17.1167 17.4907 20.3509 20.3509 20.7728 21.2698 21.2698 k =-0.0838 0.7538-0.0838 ( 1303 PWs) bands (ev): -4.9863 -1.4265 2.5036 2.8227 6.4036 7.4242 13.0074 13.4356 15.6574 17.5950 17.8095 19.6198 20.0935 20.8012 21.6618 22.7906 k = 0.8375-0.1675 0.8375 ( 1300 PWs) bands (ev): -4.4111 -2.1648 1.8180 2.8226 6.6002 8.2623 12.6895 13.3141 16.0553 17.3745 17.6559 19.4605 19.6692 21.8954 23.1233 23.4942 k = 0.7538-0.0838 0.7538 ( 1305 PWs) bands (ev): -4.0153 -2.6017 1.2807 2.9784 6.7484 9.7383 12.4186 12.8787 14.2911 15.7434 18.9415 19.8385 21.1440 22.4735 23.4230 23.5088 k = 0.6700 0.0000 0.6700 ( 1300 PWs) bands (ev): -4.2778 -2.3097 1.0893 3.2759 7.0114 11.4404 12.0685 12.1392 12.7602 14.5822 19.2557 19.5833 21.4042 22.8723 23.5848 24.4143 k = 0.0000 0.8375 0.0000 ( 1298 PWs) bands (ev): -4.5160 -2.0714 2.6284 2.6284 6.1045 6.7801 14.4301 14.4301 15.7573 18.1703 18.2214 19.4008 19.4008 21.1721 22.4998 22.4999 k = 0.9213-0.0838 0.9213 ( 1306 PWs) bands (ev): -3.9417 -2.7377 2.2307 2.5898 6.3355 6.9116 14.4011 14.6267 16.4827 17.5527 17.8800 19.4328 19.6947 21.0481 22.5165 23.9077 k = 0.8375 0.0000 0.8375 ( 1310 PWs) bands (ev): -3.5558 -3.1039 1.6267 2.7100 6.4854 8.1008 13.8237 14.0401 15.0096 16.5213 18.5875 20.6925 20.8518 21.6214 22.6587 22.6627 k = 0.0000-1.0050 0.0000 ( 1298 PWs) bands (ev): -3.3686 -3.3686 2.5100 2.5100 6.2910 6.2910 15.2201 15.2201 17.2740 17.2740 18.4668 18.4668 19.5732 19.5732 24.9354 24.9677 k =-0.1675 0.3350 0.0000 ( 1319 PWs) bands (ev): -6.7095 1.8388 3.8281 4.7162 7.8567 7.9339 9.8253 10.3865 12.8843 14.3135 14.8901 17.1511 17.8182 20.0694 23.4316 23.8424 k =-0.2513 0.4188-0.0838 ( 1313 PWs) bands (ev): -6.3045 0.6224 3.2072 4.4235 7.7296 8.5079 10.2940 10.6505 13.3509 14.8234 15.5813 17.3614 19.4555 21.5315 21.9442 24.1000 k =-0.3350 0.5025-0.1675 ( 1311 PWs) bands (ev): -5.7777 -0.6110 2.8461 4.0894 7.5074 8.9634 10.3768 11.2825 14.2759 14.7822 16.8302 17.8009 20.0566 21.3347 22.3357 24.1119 k = 0.5863-0.4188 0.7538 ( 1306 PWs) bands (ev): -5.2276 -1.6202 2.6589 3.8474 7.3498 9.0421 10.3666 12.3779 14.5640 15.6257 16.6144 18.1680 19.3875 21.6219 22.8795 24.3275 k = 0.5025-0.3350 0.6700 ( 1306 PWs) bands (ev): -4.9463 -2.0591 2.6014 3.7600 7.2944 9.0291 10.3488 13.2286 14.3818 15.6878 16.9651 17.5795 19.9202 20.5924 24.0977 25.3767 k =-0.1675 0.5025 0.0000 ( 1313 PWs) bands (ev): -6.1571 0.5127 3.0972 3.7740 7.2772 8.4996 10.5899 11.3660 13.5487 15.7771 16.0148 18.0186 19.1291 21.1816 21.5996 23.5778 k =-0.2513 0.5863-0.0838 ( 1303 PWs) bands (ev): -5.6648 -0.4972 2.5046 3.4918 7.5875 8.8267 10.3107 11.8030 14.6498 16.0075 17.0257 18.3121 19.8662 20.7735 22.0629 23.3354 k = 0.6700-0.3350 0.8375 ( 1301 PWs) bands (ev): -5.0999 -1.4651 2.0864 3.2922 7.6294 9.4607 10.4741 11.8518 15.3908 16.0513 17.2623 18.2960 19.6236 21.3762 23.3107 24.5171 k = 0.5863-0.2513 0.7538 ( 1302 PWs) bands (ev): -4.6758 -2.0842 1.8221 3.2744 7.6786 9.4394 11.4063 12.0641 14.0593 16.6886 17.2015 17.7429 20.5684 22.6751 23.5561 24.6555 k = 0.5025-0.1675 0.6700 ( 1300 PWs) bands (ev): -4.7917 -1.9204 1.7295 3.4418 7.8213 9.3584 11.3087 12.4189 13.7212 15.4745 16.9118 19.1245 21.0732 21.8217 22.8872 25.0917 k = 0.4188-0.0838 0.5863 ( 1306 PWs) bands (ev): -5.3098 -1.1353 1.8632 3.7557 8.0282 9.2698 10.6596 11.6254 14.1702 15.1675 17.3162 18.6170 19.8865 21.7823 22.9725 24.3754 k = 0.3350 0.0000 0.5025 ( 1314 PWs) bands (ev): -5.8593 -0.1971 2.3238 4.1375 8.1701 8.7722 10.3513 11.0125 13.5197 15.7504 16.5110 18.4046 19.2340 20.6101 23.4327 24.2446 k =-0.1675 0.6700 0.0000 ( 1308 PWs) bands (ev): -5.3985 -0.8152 2.5673 3.0036 6.8890 7.9600 11.5818 12.9450 14.9810 17.0057 17.3948 19.3563 19.8360 20.9168 21.3360 22.7372 k = 0.7538-0.2513 0.9213 ( 1303 PWs) bands (ev): -4.8417 -1.6242 1.9904 2.7936 7.2386 8.5092 11.2401 13.2558 15.9441 16.3988 18.3665 18.7023 20.0261 20.8522 22.5311 23.6820 k = 0.6700-0.1675 0.8375 ( 1297 PWs) bands (ev): -4.3221 -2.2762 1.4897 2.7965 7.3697 9.8498 10.9312 12.9723 14.4591 17.1559 17.9051 18.6272 20.9166 22.4103 23.6059 24.2386 k = 0.5863-0.0838 0.7538 ( 1299 PWs) bands (ev): -4.2754 -2.3250 1.2259 2.9913 7.5764 10.6168 11.5820 11.9764 13.4727 15.5566 18.5922 19.4164 21.5781 22.2162 24.0084 24.1157 k = 0.5025 0.0000 0.6700 ( 1303 PWs) bands (ev): -4.7544 -1.7642 1.3150 3.3357 7.8690 10.2658 10.8148 12.4789 13.6767 14.4726 18.6807 18.8845 20.8029 22.7150 23.0382 24.4911 k = 0.8375-0.1675 1.0050 ( 1306 PWs) bands (ev): -4.4518 -2.1164 2.2773 2.4880 6.7479 7.3006 12.9413 14.3260 16.4434 16.7531 18.4719 19.4448 19.9788 21.2290 22.0256 22.8158 k = 0.7538-0.0838 0.9213 ( 1299 PWs) bands (ev): -3.8787 -2.7393 1.7129 2.4396 7.0510 8.1930 12.5933 13.8203 15.5299 17.2562 18.0032 19.7077 21.2971 21.5518 22.8355 23.6943 k = 0.6700-0.0000 0.8375 ( 1304 PWs) bands (ev): -3.7783 -2.8171 1.2597 2.6365 7.2591 9.7589 12.2239 12.3214 14.6677 16.0711 18.9477 20.2584 21.5122 21.7527 23.4468 23.6892 k =-0.1675-1.0050-0.0000 ( 1304 PWs) bands (ev): -3.3447 -3.3447 2.2468 2.2468 6.8818 6.8818 14.2547 14.2547 16.8189 16.8189 18.5885 18.5885 20.9672 20.9672 23.5735 23.5735 k = 0.6700-0.3350 1.0050 ( 1300 PWs) bands (ev): -5.1449 -1.2285 1.8607 3.1325 8.3951 8.8479 9.9425 12.7663 14.9615 15.5825 18.1073 18.8258 19.6167 21.7689 22.0706 23.9089 k = 0.5863-0.2513 0.9213 ( 1300 PWs) bands (ev): -4.5827 -1.9624 1.5080 2.8126 8.6324 9.2750 10.2739 12.9712 14.1236 15.9961 18.3238 18.9526 21.0109 21.4572 23.1435 24.8210 k = 0.5025-0.1675 0.8375 ( 1302 PWs) bands (ev): -4.2729 -2.3401 1.4018 2.6903 8.6626 9.2098 11.7460 11.7487 13.6935 17.5226 17.5735 18.2513 22.0061 22.5641 23.4176 24.2288 k = 0.6700-0.1675 1.0050 ( 1306 PWs) bands (ev): -4.2747 -2.2642 1.6820 2.3160 8.2263 8.5954 10.8570 13.5451 15.2189 16.5801 18.7231 19.4774 20.5697 21.7909 21.9074 24.9033 k = 0.5863-0.0838 0.9213 ( 1296 PWs) bands (ev): -3.8094 -2.7477 1.4068 2.1639 8.5467 9.9107 10.5269 11.9437 15.2717 17.3594 17.9902 19.5435 21.2893 22.4999 23.0318 24.0181 k = 0.5025-0.0000 0.8375 ( 1297 PWs) bands (ev): -4.0298 -2.5151 1.2871 2.3798 8.8110 10.1032 10.4265 11.6970 14.7996 16.3087 18.8674 19.7285 20.7933 21.8627 23.7565 24.6533 k =-0.3350-1.0050 0.0000 ( 1300 PWs) bands (ev): -3.2950 -3.2950 1.8254 1.8254 8.2956 8.2956 12.2348 12.2348 16.6895 16.6895 18.6864 18.6864 22.5213 22.5213 22.9423 22.9423 k =-0.5025-1.0050 0.0000 ( 1316 PWs) bands (ev): -3.2693 -3.2693 1.6463 1.6463 9.9975 9.9975 10.3020 10.3020 16.6850 16.6850 18.7332 18.7332 22.2961 22.2961 23.0085 23.0085 highest occupied, lowest unoccupied level (ev): 5.5904 5.6814 ! total energy = -15.98947255 Ry Harris-Foulkes estimate = -15.98947255 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.74889637 Ry hartree contribution = 1.15283406 Ry xc contribution = -4.68803900 Ry ewald contribution = -16.20316397 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= -20.43 -0.00013886 -0.00000000 -0.00000000 -20.43 -0.00 -0.00 -0.00000000 -0.00013886 0.00000000 -0.00 -20.43 0.00 -0.00000000 0.00000000 -0.00013886 -0.00 0.00 -20.43 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -15.9886938264 Ry enthalpy new = -15.9894725531 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0262036285 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 294.24313 a.u.^3 ( 43.60233 Ang^3 ) CELL_PARAMETERS (alat= 10.69206964) -0.493738506 0.000000000 0.493738506 -0.000000000 0.493738506 0.493738506 -0.493738506 0.493738506 0.000000000 ATOMIC_POSITIONS (alat) Ge -0.000000000 -0.000000000 -0.000000000 Ge 0.246869253 0.246869253 0.246869253 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 7.86199, renormalised to 8.00000 total cpu time spent up to now is 34.7 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 38.0 secs total energy = -15.98984237 Ry Harris-Foulkes estimate = -15.92323081 Ry estimated scf accuracy < 0.00015049 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 2.5 total cpu time spent up to now is 41.1 secs total energy = -15.99006346 Ry Harris-Foulkes estimate = -15.99009104 Ry estimated scf accuracy < 0.00007719 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 43.3 secs total energy = -15.99005754 Ry Harris-Foulkes estimate = -15.99006592 Ry estimated scf accuracy < 0.00001585 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 45.5 secs total energy = -15.99005954 Ry Harris-Foulkes estimate = -15.99005973 Ry estimated scf accuracy < 0.00000036 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 1.1 total cpu time spent up to now is 47.7 secs total energy = -15.99005959 Ry Harris-Foulkes estimate = -15.99005959 Ry estimated scf accuracy < 3.9E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 1.7 total cpu time spent up to now is 50.0 secs total energy = -15.99005959 Ry Harris-Foulkes estimate = -15.99005959 Ry estimated scf accuracy < 4.4E-10 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-12, avg # of iterations = 1.0 total cpu time spent up to now is 52.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1291 PWs) bands (ev): -7.2065 5.8287 5.8287 5.8287 6.1374 8.4524 8.4524 8.4524 12.2836 15.4567 15.4567 16.8197 16.8197 16.8197 19.7243 31.3039 k =-0.0844 0.0844-0.0844 ( 1309 PWs) bands (ev): -7.1195 4.3462 5.6573 5.6573 6.9789 8.6831 8.6831 8.8651 12.7649 14.8661 14.8661 16.3825 17.7330 17.7330 20.4791 29.2980 k =-0.1688 0.1688-0.1688 ( 1315 PWs) bands (ev): -6.8623 2.6477 5.2940 5.2940 6.9233 9.1654 9.1654 10.1430 13.7489 14.2844 14.2844 15.9565 19.3387 19.3387 22.0925 26.9574 k =-0.2532 0.2532-0.2532 ( 1323 PWs) bands (ev): -6.4467 1.0405 4.9263 4.9263 6.6054 9.5546 9.5546 11.6568 13.9222 14.2714 14.2714 16.9303 21.2121 21.2121 24.0048 24.4700 k =-0.3376 0.3376-0.3376 ( 1308 PWs) bands (ev): -5.9063 -0.3783 4.6372 4.6372 6.3254 9.6822 9.6822 13.0253 13.7897 14.9547 14.9547 18.5185 21.9687 21.9687 23.0420 23.5007 k =-0.4220 0.4220-0.4220 ( 1305 PWs) bands (ev): -5.3443 -1.4767 4.4569 4.4569 6.1470 9.6547 9.6547 13.0690 15.1457 16.1811 16.1811 18.5108 19.9272 19.9272 23.4663 25.7648 k = 0.5063-0.5063 0.5063 ( 1308 PWs) bands (ev): -5.0588 -1.9424 4.3959 4.3959 6.0862 9.6273 9.6273 12.9821 16.5656 17.2970 17.3611 17.3611 18.4743 18.4743 25.0321 26.8991 k = 0.0000 0.1688 0.0000 ( 1299 PWs) bands (ev): -7.0903 4.3119 5.3443 5.3443 7.6000 8.0884 9.0861 9.0861 12.9081 14.0619 15.5807 17.0603 17.0603 17.7401 20.8688 29.0510 k =-0.0844 0.2532-0.0844 ( 1311 PWs) bands (ev): -6.8893 3.0255 4.9336 5.0179 7.8028 8.2228 9.6693 10.0052 13.3937 13.7946 15.2414 16.6322 18.1212 19.0840 22.2971 26.8570 k =-0.1688 0.3376-0.1688 ( 1317 PWs) bands (ev): -6.5245 1.4933 4.5718 4.6000 7.5162 8.7823 10.1293 11.0277 13.4432 14.5790 15.0733 16.7537 19.8354 20.9659 24.1055 24.3435 k =-0.2532 0.4220-0.2532 ( 1315 PWs) bands (ev): -6.0195 0.0507 4.1860 4.3202 7.2096 9.2058 10.2650 11.8861 14.1804 14.7104 15.5789 18.0969 21.5387 22.2675 22.4871 23.1302 k =-0.3376 0.5063-0.3376 ( 1314 PWs) bands (ev): -5.4438 -1.1541 3.8565 4.2010 6.9800 9.3558 10.1528 12.8438 14.3419 15.9770 16.6695 18.4357 19.7315 21.6999 23.3235 24.1589 k = 0.5907-0.4220 0.5907 ( 1311 PWs) bands (ev): -5.0159 -1.8723 3.6430 4.2187 6.8596 9.4354 9.9805 13.3195 15.2457 16.8904 17.3373 17.7411 18.6484 20.2888 24.6344 26.6012 k = 0.5063-0.3376 0.5063 ( 1300 PWs) bands (ev): -5.1183 -1.7104 3.5616 4.3677 6.8583 9.5721 9.8436 13.3779 15.2372 15.8456 16.9356 18.3261 19.6309 20.2756 23.8637 25.7889 k = 0.4220-0.2532 0.4220 ( 1306 PWs) bands (ev): -5.6367 -0.7860 3.6236 4.6333 6.9741 9.7247 9.7524 12.9248 14.3300 14.5119 16.8099 18.3534 20.6064 22.3146 22.7313 23.6013 k = 0.3376-0.1688 0.3376 ( 1315 PWs) bands (ev): -6.2020 0.5134 3.8398 4.9882 7.1909 9.5069 9.7945 11.8169 13.6942 14.2926 15.6773 17.6083 20.8627 22.0446 22.8627 24.5847 k = 0.2532-0.0844 0.2532 ( 1318 PWs) bands (ev): -6.6642 1.9838 4.2290 5.3748 7.4451 9.1058 9.3686 10.8535 13.5542 14.1961 14.8092 16.7617 18.8831 20.9252 23.2481 24.3297 k = 0.1688-0.0000 0.1688 ( 1311 PWs) bands (ev): -6.9756 3.4071 4.8576 5.6642 7.4466 8.7146 8.7947 9.8496 13.4364 14.0167 14.6757 17.0073 17.3303 19.1756 21.5373 26.8761 k = 0.0000 0.3376 0.0000 ( 1311 PWs) bands (ev): -6.7441 2.6778 4.4992 4.4992 7.4058 8.7809 10.3700 10.3700 12.7640 14.3558 15.9529 17.7879 17.7879 18.6098 23.5911 26.4083 k =-0.0844 0.4220-0.0844 ( 1319 PWs) bands (ev): -6.4321 1.6083 4.0295 4.1257 7.4302 8.8375 10.8553 10.9845 13.1327 15.2852 15.9658 17.6058 18.9328 20.1475 24.3198 24.4588 k =-0.1688 0.5063-0.1688 ( 1315 PWs) bands (ev): -5.9694 0.3406 3.4744 3.8732 7.6200 9.1118 10.8005 11.2510 14.5338 15.7061 16.3125 18.0948 20.6643 21.9953 22.2793 22.4601 k =-0.2532 0.5907-0.2532 ( 1304 PWs) bands (ev): -5.4023 -0.8483 2.9811 3.7657 7.5591 9.5944 11.1578 11.1737 15.4248 16.3021 17.2529 18.3792 19.7023 21.8348 22.8696 24.6626 k = 0.6751-0.3376 0.6751 ( 1310 PWs) bands (ev): -4.8806 -1.7202 2.6183 3.8094 7.4967 9.7113 10.9117 12.3600 15.1891 17.1166 17.3406 18.0047 19.0707 22.5885 24.2099 25.1869 k = 0.5907-0.2532 0.5907 ( 1299 PWs) bands (ev): -4.7850 -1.8605 2.4154 3.9983 7.5356 9.7797 10.6516 13.5908 14.6210 15.6907 16.3871 19.5228 20.7418 21.2754 23.6635 26.3610 k = 0.5063-0.1688 0.5063 ( 1299 PWs) bands (ev): -5.2247 -1.1621 2.3991 4.3135 7.6760 9.9370 10.3842 12.7439 14.2906 15.1081 17.0871 18.9697 20.7132 22.5014 22.7523 24.2556 k = 0.4220-0.0844 0.4220 ( 1318 PWs) bands (ev): -5.8015 -0.0690 2.6186 4.7157 7.8656 10.0088 10.0706 11.4968 13.4170 15.5108 17.0777 18.3359 19.9763 21.1777 24.5402 24.6692 k = 0.3376 0.0000 0.3376 ( 1313 PWs) bands (ev): -6.3031 1.0695 3.1886 5.1231 7.9234 9.4941 9.6707 11.0832 13.2072 15.3664 15.4119 17.8782 19.1523 21.9055 22.7606 24.8819 k = 0.0000 0.5063 0.0000 ( 1299 PWs) bands (ev): -6.1719 1.0872 3.7312 3.7312 6.8056 8.6612 11.8440 11.8440 13.1032 16.1557 16.5738 19.0116 19.0116 19.6739 23.9399 23.9399 k =-0.0844 0.5907-0.0844 ( 1309 PWs) bands (ev): -5.7552 0.1782 3.2168 3.4561 6.9166 8.4459 11.9034 12.3896 14.4749 16.9273 16.9761 19.0499 20.2172 21.4939 22.0247 22.3268 k =-0.1688 0.6751-0.1688 ( 1296 PWs) bands (ev): -5.2119 -0.8155 2.5436 3.3296 7.1586 8.9635 11.5856 12.4481 16.3225 16.9072 17.8019 18.9871 19.8308 21.5911 22.0654 23.8752 k = 0.7595-0.2532 0.7595 ( 1301 PWs) bands (ev): -4.6398 -1.6812 1.9741 3.3610 7.2247 10.1963 11.3617 12.2038 16.0255 17.4587 17.9068 18.4294 19.5526 23.0004 24.1746 25.1655 k = 0.6751-0.1688 0.6751 ( 1304 PWs) bands (ev): -4.3638 -2.0443 1.6141 3.5466 7.3531 10.9963 11.8545 12.0357 14.4473 15.7422 17.8483 19.8492 21.2402 23.2819 23.7502 25.5549 k = 0.5907-0.0844 0.5907 ( 1306 PWs) bands (ev): -4.6998 -1.5952 1.5279 3.8690 7.5946 11.0406 11.4130 12.6344 13.8852 14.3546 18.0171 19.9329 21.5906 23.1138 23.2340 25.0295 k = 0.5063 0.0000 0.5063 ( 1312 PWs) bands (ev): -5.2730 -0.7963 1.8206 4.2875 7.8701 10.7666 11.0549 11.2716 13.5716 15.4811 18.0327 18.7143 20.0118 22.6236 24.2126 25.2772 k = 0.0000 0.6751 0.0000 ( 1299 PWs) bands (ev): -5.3830 -0.4441 3.1497 3.1497 6.4248 7.7838 13.3716 13.3716 14.5614 17.4439 17.9031 20.7168 20.7168 21.1427 21.7128 21.7128 k =-0.0844 0.7595-0.0844 ( 1303 PWs) bands (ev): -4.8718 -1.2309 2.6610 2.9898 6.6216 7.6625 13.3845 13.8044 16.1146 18.0180 18.1605 20.0133 20.4882 21.2053 22.0491 23.2040 k = 0.8439-0.1688 0.8439 ( 1300 PWs) bands (ev): -4.2817 -1.9869 1.9562 2.9900 6.8220 8.5205 13.0624 13.6705 16.4763 17.7354 18.1274 19.8390 20.0510 22.3363 23.5545 23.9157 k = 0.7595-0.0844 0.7595 ( 1305 PWs) bands (ev): -3.8726 -2.4371 1.4037 3.1499 6.9763 10.0279 12.7859 13.2256 14.6707 16.0629 19.4094 20.2535 21.5663 22.9113 23.8687 23.9989 k = 0.6751 0.0000 0.6751 ( 1300 PWs) bands (ev): -4.1406 -2.1400 1.2074 3.4549 7.2516 11.7804 12.4370 12.4728 13.0804 14.8741 19.7017 19.9665 21.8801 23.3453 24.0200 24.9338 k = 0.0000 0.8439 0.0000 ( 1298 PWs) bands (ev): -4.3912 -1.8904 2.7911 2.7911 6.3149 7.0004 14.8333 14.8333 16.2232 18.5639 18.6319 19.8012 19.8012 21.5559 22.9023 22.9023 k = 0.9283-0.0844 0.9283 ( 1306 PWs) bands (ev): -3.8032 -2.5717 2.3812 2.7518 6.5494 7.1378 14.8149 15.0321 16.9258 18.0163 18.2386 19.8019 20.1241 21.4425 22.9291 24.3329 k = 0.8439 0.0000 0.8439 ( 1310 PWs) bands (ev): -3.4044 -2.9482 1.7586 2.8749 6.7035 8.3539 14.2331 14.4253 15.3966 16.8475 19.0844 21.1369 21.2689 22.0241 23.0828 23.0966 k = 0.0000-1.0127 0.0000 ( 1298 PWs) bands (ev): -3.2175 -3.2175 2.6702 2.6702 6.5027 6.5027 15.6555 15.6555 17.7534 17.7534 18.8334 18.8334 19.9344 19.9344 25.3834 25.4214 k =-0.1688 0.3376-0.0000 ( 1319 PWs) bands (ev): -6.6332 2.0916 4.0163 4.9360 8.1068 8.2917 10.1210 10.6930 13.1727 14.6586 15.1873 17.4741 18.1460 20.4383 23.8536 24.3280 k =-0.2532 0.4220-0.0844 ( 1313 PWs) bands (ev): -6.2190 0.8431 3.3860 4.6350 8.0441 8.7953 10.5914 10.9361 13.6679 15.1541 15.9337 17.7036 19.8144 21.9740 22.3446 24.5951 k =-0.3376 0.5063-0.1688 ( 1311 PWs) bands (ev): -5.6791 -0.4248 3.0245 4.2909 7.8229 9.2300 10.6668 11.5808 14.6089 15.1069 17.2212 18.1981 20.4569 21.7428 22.7793 24.5593 k = 0.5907-0.4220 0.7595 ( 1306 PWs) bands (ev): -5.1134 -1.4630 2.8386 4.0411 7.6642 9.2893 10.6543 12.6998 14.8773 15.9904 16.9954 18.6140 19.7813 22.0557 23.3408 24.7801 k = 0.5063-0.3376 0.6751 ( 1306 PWs) bands (ev): -4.8223 -1.9161 2.7819 3.9507 7.6085 9.2703 10.6345 13.5646 14.7123 16.0263 17.3462 18.0194 20.3580 21.0053 24.5664 25.8646 k =-0.1688 0.5063 0.0000 ( 1313 PWs) bands (ev): -6.0686 0.7450 3.2685 3.9665 7.5155 8.8248 10.8713 11.6957 13.9206 16.1456 16.3411 18.3514 19.4822 21.5643 22.0442 24.0626 k =-0.2532 0.5907-0.0844 ( 1303 PWs) bands (ev): -5.5646 -0.2909 2.6654 3.6757 7.8404 9.1488 10.5762 12.1356 15.0274 16.3678 17.4156 18.6733 20.2589 21.1667 22.5124 23.7532 k = 0.6751-0.3376 0.8439 ( 1301 PWs) bands (ev): -4.9848 -1.2869 2.2428 3.4694 7.8957 9.7807 10.7430 12.1746 15.7494 16.4459 17.6187 18.7357 20.0133 21.7917 23.7420 25.0361 k = 0.5907-0.2532 0.7595 ( 1302 PWs) bands (ev): -4.5470 -1.9262 1.9744 3.4510 7.9560 9.7217 11.7335 12.3800 14.3979 17.0191 17.5871 18.1865 21.0093 23.1287 24.0218 25.1198 k = 0.5063-0.1688 0.6751 ( 1300 PWs) bands (ev): -4.6666 -1.7571 1.8773 3.6234 8.1133 9.6252 11.6346 12.7573 14.0457 15.8203 17.2600 19.5964 21.5112 22.2392 23.3542 25.5687 k = 0.4220-0.0844 0.5907 ( 1306 PWs) bands (ev): -5.1999 -0.9479 2.0087 3.9464 8.3387 9.5367 10.9584 11.9491 14.4868 15.5298 17.6927 19.0429 20.2713 22.2215 23.4163 24.8838 k = 0.3376 0.0000 0.5063 ( 1314 PWs) bands (ev): -5.7634 0.0136 2.4764 4.3396 8.5036 9.0420 10.6169 11.3334 13.8206 16.1200 16.9096 18.7540 19.6231 21.0040 23.8962 24.7095 k =-0.1688 0.6751-0.0000 ( 1308 PWs) bands (ev): -5.2930 -0.6071 2.7265 3.1735 7.1189 8.2199 11.9155 13.3104 15.3993 17.4056 17.7574 19.7066 20.2355 21.3068 21.7759 23.1418 k = 0.7595-0.2532 0.9283 ( 1303 PWs) bands (ev): -4.7223 -1.4353 2.1352 2.9574 7.4772 8.7795 11.5628 13.6264 16.3424 16.8073 18.7910 19.0655 20.4168 21.2556 22.9673 24.1440 k = 0.6751-0.1688 0.8439 ( 1297 PWs) bands (ev): -4.1875 -2.1056 1.6216 2.9606 7.6149 10.1523 11.2372 13.3403 14.8076 17.5373 18.3572 18.9930 21.3558 22.8470 24.0725 24.6924 k = 0.5907-0.0844 0.7595 ( 1299 PWs) bands (ev): -4.1379 -2.1571 1.3499 3.1608 7.8323 10.9346 11.9017 12.3213 13.8042 15.9009 18.9794 19.8743 21.9907 22.6949 24.4806 24.5970 k = 0.5063 0.0000 0.6751 ( 1303 PWs) bands (ev): -4.6303 -1.5831 1.4409 3.5146 8.1442 10.5665 11.1252 12.8467 14.0007 14.7874 19.1000 19.2561 21.2663 23.1620 23.5117 24.9668 k = 0.8439-0.1688 1.0127 ( 1306 PWs) bands (ev): -4.3247 -1.9358 2.4294 2.6443 6.9735 7.5359 13.3075 14.7324 16.8964 17.1469 18.8668 19.8557 20.3764 21.6093 22.4486 23.2478 k = 0.7595-0.0844 0.9283 ( 1299 PWs) bands (ev): -3.7365 -2.5727 1.8474 2.5950 7.2833 8.4491 12.9482 14.2120 15.9110 17.6615 18.4360 20.1271 21.7235 21.9605 23.2672 24.1618 k = 0.6751 0.0000 0.8439 ( 1304 PWs) bands (ev): -3.6297 -2.6551 1.3808 2.7970 7.4993 10.0486 12.5593 12.6782 15.0489 16.4160 19.4264 20.6747 21.9145 22.1868 23.9051 24.1741 k =-0.1688-1.0127 0.0000 ( 1304 PWs) bands (ev): -3.1920 -3.1920 2.3977 2.3977 7.1084 7.1084 14.6554 14.6554 17.2440 17.2440 18.9922 18.9922 21.3806 21.3806 23.9966 23.9966 k = 0.6751-0.3376 1.0127 ( 1300 PWs) bands (ev): -5.0320 -1.0332 2.0016 3.3051 8.6567 9.1774 10.1924 13.1304 15.3191 15.9542 18.5264 19.1984 20.0033 22.2113 22.4986 24.3941 k = 0.5907-0.2532 0.9283 ( 1300 PWs) bands (ev): -4.4547 -1.7848 1.6413 2.9753 8.9292 9.5567 10.5533 13.3486 14.4520 16.3721 18.6932 19.4021 21.4146 21.9023 23.6140 25.2959 k = 0.5063-0.1688 0.8439 ( 1302 PWs) bands (ev): -4.1353 -2.1740 1.5337 2.8494 8.9747 9.4591 12.0689 12.0894 14.0236 17.9179 17.9882 18.6303 22.4912 23.0023 23.8518 24.7124 k = 0.6751-0.1688 1.0127 ( 1306 PWs) bands (ev): -4.1412 -2.0865 1.8170 2.4648 8.4840 8.8692 11.1659 13.9312 15.5806 16.9917 19.1629 19.8814 20.9472 22.2267 22.3492 25.3719 k = 0.5907-0.0844 0.9283 ( 1296 PWs) bands (ev): -3.6626 -2.5813 1.5327 2.3089 8.8177 10.2159 10.8170 12.2772 15.6557 17.7880 18.3991 19.9535 21.7050 22.9393 23.4546 24.4885 k = 0.5063 0.0000 0.8439 ( 1297 PWs) bands (ev): -3.8879 -2.3446 1.4099 2.5307 9.0984 10.4031 10.7191 12.0210 15.1763 16.6860 19.3252 20.1321 21.1806 22.3100 24.2379 25.1004 k =-0.3376-1.0127 0.0000 ( 1300 PWs) bands (ev): -3.1388 -3.1388 1.9621 1.9621 8.5554 8.5554 12.5767 12.5767 17.1121 17.1121 19.0968 19.0968 22.9384 22.9384 23.3760 23.3760 k =-0.5063-1.0127 0.0000 ( 1316 PWs) bands (ev): -3.1112 -3.1112 1.7769 1.7769 10.3343 10.3343 10.5593 10.5593 17.1090 17.1090 19.1456 19.1456 22.6973 22.6973 23.4491 23.4491 highest occupied, lowest unoccupied level (ev): 5.8287 6.0862 ! total energy = -15.99005959 Ry Harris-Foulkes estimate = -15.99005959 Ry estimated scf accuracy < 4.4E-13 Ry The total energy is the sum of the following terms: one-electron contribution = 3.91537218 Ry hartree contribution = 1.13202915 Ry xc contribution = -4.71100576 Ry ewald contribution = -16.32645516 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= -4.76 -0.00003239 -0.00000000 -0.00000000 -4.76 -0.00 -0.00 -0.00000000 -0.00003239 0.00000000 -0.00 -4.76 0.00 -0.00000000 0.00000000 -0.00003239 -0.00 0.00 -4.76 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -15.9894725531 Ry enthalpy new = -15.9900595889 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0077861142 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 292.24428 a.u.^3 ( 43.30613 Ang^3 ) CELL_PARAMETERS (alat= 10.69206964) -0.492617947 0.000000000 0.492617947 -0.000000000 0.492617947 0.492617947 -0.492617947 0.492617947 0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 0.000000000 0.000000000 Ge 0.246308973 0.246308973 0.246308973 Writing output data file Ge.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 7.95896, renormalised to 8.00000 total cpu time spent up to now is 53.2 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.7 total cpu time spent up to now is 55.7 secs total energy = -15.99007144 Ry Harris-Foulkes estimate = -15.97009304 Ry estimated scf accuracy < 0.00001251 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.2 secs total energy = -15.99009077 Ry Harris-Foulkes estimate = -15.99009321 Ry estimated scf accuracy < 0.00000688 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 60.4 secs total energy = -15.99009020 Ry Harris-Foulkes estimate = -15.99009098 Ry estimated scf accuracy < 0.00000146 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62.5 secs total energy = -15.99009039 Ry Harris-Foulkes estimate = -15.99009040 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 1.3 total cpu time spent up to now is 64.8 secs total energy = -15.99009039 Ry Harris-Foulkes estimate = -15.99009039 Ry estimated scf accuracy < 8.1E-10 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 1.1 total cpu time spent up to now is 67.0 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 8.5290 8.5290 8.5290 12.3764 15.5479 15.5479 16.9122 16.9122 16.9122 19.8322 31.5124 k =-0.0846 0.0846-0.0846 ( 1309 PWs) bands (ev): -7.0995 4.4324 5.7283 5.7283 7.0923 8.7617 8.7617 8.9518 12.8602 14.9527 14.9527 16.4732 17.8316 17.8316 20.5902 29.4831 k =-0.1692 0.1692-0.1692 ( 1315 PWs) bands (ev): -6.8406 2.7217 5.3621 5.3621 7.0253 9.2473 9.2473 10.2490 13.8469 14.3675 14.3675 16.0495 19.4457 19.4457 22.2107 27.1325 k =-0.2537 0.2537-0.2537 ( 1323 PWs) bands (ev): -6.4221 1.1031 4.9918 4.9918 6.7034 9.6372 9.6372 11.7722 14.0107 14.3561 14.3561 17.0434 21.3287 21.3287 24.1363 24.6102 k =-0.3383 0.3383-0.3383 ( 1308 PWs) bands (ev): -5.8778 -0.3259 4.7009 4.7009 6.4218 9.7624 9.7624 13.1288 13.8913 15.0463 15.0463 18.6526 22.0981 22.0981 23.1938 23.6264 k =-0.4229 0.4229-0.4229 ( 1305 PWs) bands (ev): -5.3110 -1.4328 4.5195 4.5195 6.2428 9.7325 9.7325 13.1491 15.2735 16.2823 16.2823 18.6597 20.0453 20.0453 23.6109 25.9014 k = 0.5075-0.5075 0.5075 ( 1308 PWs) bands (ev): -5.0225 -1.9027 4.4581 4.4581 6.1819 9.7041 9.7041 13.0606 16.6862 17.4565 17.4738 17.4738 18.5802 18.5802 25.1813 27.0647 k = 0.0000 0.1692 0.0000 ( 1299 PWs) bands (ev): -7.0701 4.4043 5.4122 5.4122 7.7181 8.1630 9.1684 9.1684 13.0041 14.1440 15.6725 17.1538 17.1538 17.8397 20.9820 29.2252 k =-0.0846 0.2537-0.0846 ( 1311 PWs) bands (ev): -6.8677 3.1061 4.9982 5.0861 7.9029 8.3080 9.7558 10.1017 13.4750 13.8944 15.3300 16.7249 18.2212 19.1895 22.4172 27.0123 k =-0.1692 0.3383-0.1692 ( 1317 PWs) bands (ev): -6.5005 1.5613 4.6339 4.6669 7.6134 8.8654 10.2173 11.1272 13.5345 14.6758 15.1618 16.8570 19.9443 21.0803 24.2363 24.4841 k =-0.2537 0.4229-0.2537 ( 1315 PWs) bands (ev): -5.9920 0.1077 4.2508 4.3809 7.3052 9.2860 10.3506 11.9815 14.2818 14.8063 15.6731 18.2220 21.6624 22.3906 22.6276 23.2570 k =-0.3383 0.5075-0.3383 ( 1314 PWs) bands (ev): -5.4117 -1.1065 3.9193 4.2612 7.0749 9.4326 10.2348 12.9379 14.4360 16.0937 16.7732 18.5764 19.8482 21.8301 23.4693 24.2875 k = 0.5921-0.4229 0.5921 ( 1311 PWs) bands (ev): -4.9795 -1.8309 3.7042 4.2793 6.9544 9.5107 10.0600 13.4067 15.3515 17.0129 17.4490 17.8829 18.7562 20.4145 24.7815 26.7414 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 15.3531 15.9449 17.0548 18.4603 19.7565 20.3956 24.0067 25.9272 k = 0.4229-0.2537 0.4229 ( 1306 PWs) bands (ev): -5.6062 -0.7354 3.6830 4.6972 7.0702 9.8046 9.8315 13.0269 14.4295 14.6015 16.9210 18.4869 20.7309 22.4457 22.8669 23.7388 k = 0.3383-0.1692 0.3383 ( 1315 PWs) bands (ev): -6.1758 0.5739 3.8994 5.0547 7.2889 9.5881 9.8786 11.9222 13.7762 14.3880 15.7789 17.7241 20.9771 22.1779 22.9883 24.7378 k = 0.2537-0.0846 0.2537 ( 1318 PWs) bands (ev): -6.6412 2.0557 4.2894 5.4443 7.5472 9.1862 9.4553 10.9567 13.6334 14.2913 14.9068 16.8585 18.9870 21.0404 23.3723 24.4764 k = 0.1692-0.0000 0.1692 ( 1311 PWs) bands (ev): -6.9547 3.4896 4.9212 5.7359 7.5564 8.7927 8.8768 9.9454 13.5353 14.0982 14.7617 17.1035 17.4252 19.2821 21.6533 27.0363 k = 0.0000 0.3383 0.0000 ( 1311 PWs) bands (ev): -6.7217 2.7619 4.5604 4.5604 7.4766 8.8963 10.4616 10.4616 12.8476 14.4593 16.0462 17.8847 17.8847 18.7128 23.7181 26.5673 k =-0.0846 0.4229-0.0846 ( 1319 PWs) bands (ev): -6.4076 1.6834 4.0890 4.1843 7.5022 8.9435 10.9428 11.0794 13.2357 15.3924 16.0588 17.7039 19.0359 20.2567 24.4625 24.6118 k =-0.1692 0.5075-0.1692 ( 1315 PWs) bands (ev): -5.9417 0.4047 3.5320 3.9302 7.6977 9.2133 10.8801 11.3447 14.6536 15.8072 16.4097 18.2081 20.7773 22.1234 22.4015 22.6000 k =-0.2537 0.5921-0.2537 ( 1304 PWs) bands (ev): -5.3704 -0.7942 3.0365 3.8223 7.6409 9.6914 11.2476 11.2560 15.5233 16.4291 17.3596 18.5090 19.8185 21.9668 22.9915 24.7967 k = 0.6767-0.3383 0.6767 ( 1310 PWs) bands (ev): -4.8440 -1.6739 2.6715 3.8665 7.5812 9.8002 10.9980 12.4544 15.2864 17.2378 17.4510 18.1451 19.1818 22.7266 24.3560 25.3200 k = 0.5921-0.2537 0.5921 ( 1299 PWs) bands (ev): -4.7472 -1.8158 2.4667 4.0570 7.6233 9.8647 10.7363 13.6973 14.7246 15.7890 16.4941 19.6733 20.8646 21.4039 23.7996 26.5077 k = 0.5075-0.1692 0.5075 ( 1299 PWs) bands (ev): -5.1911 -1.1109 2.4489 4.3747 7.7678 10.0209 10.4689 12.8508 14.3786 15.2114 17.1998 19.1052 20.8350 22.6385 22.8858 24.3960 k = 0.4229-0.0846 0.4229 ( 1318 PWs) bands (ev): -5.7725 -0.0085 2.6677 4.7801 7.9623 10.0936 10.1575 11.5949 13.4971 15.6168 17.2041 18.4450 20.0941 21.2974 24.6786 24.8273 k = 0.3383 0.0000 0.3383 ( 1313 PWs) bands (ev): -6.2777 1.1384 3.2400 5.1907 8.0256 9.5767 9.7597 11.1772 13.2847 15.4738 15.5214 17.9785 19.2589 22.0397 22.8849 25.0175 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 13.2155 16.2687 16.6695 19.1141 19.1141 19.7803 24.0862 24.0862 k =-0.0846 0.5921-0.0846 ( 1309 PWs) bands (ev): -5.7263 0.2461 3.2692 3.5101 6.9851 8.5286 12.0054 12.4927 14.6008 17.0431 17.0751 19.1558 20.3259 21.6086 22.1560 22.4670 k =-0.1692 0.6767-0.1692 ( 1296 PWs) bands (ev): -5.1791 -0.7556 2.5918 3.3828 7.2291 9.0486 11.6855 12.5480 16.4596 17.0207 17.9105 19.1039 19.9475 21.7210 22.1828 24.0024 k = 0.7612-0.2537 0.7612 ( 1301 PWs) bands (ev): -4.6023 -1.6288 2.0187 3.4146 7.2969 10.2919 11.4560 12.2997 16.1424 17.5685 18.0397 18.5513 19.6668 23.1349 24.3023 25.3283 k = 0.6767-0.1692 0.6767 ( 1304 PWs) bands (ev): -4.3234 -1.9957 1.6559 3.6018 7.4281 11.1014 11.9482 12.1284 14.5595 15.8397 17.9567 19.9991 21.3660 23.4146 23.8950 25.7065 k = 0.5921-0.0846 0.5921 ( 1306 PWs) bands (ev): -4.6623 -1.5424 1.5681 3.9266 7.6742 11.1403 11.5058 12.7451 13.9847 14.4417 18.1269 20.0684 21.7276 23.2539 23.3709 25.1729 k = 0.5075 0.0000 0.5075 ( 1312 PWs) bands (ev): -5.2402 -0.7377 1.8622 4.3484 7.9570 10.8568 11.1527 11.3696 13.6524 15.5928 18.1574 18.8244 20.1354 22.7516 24.3677 25.4309 k = 0.0000 0.6767 0.0000 ( 1299 PWs) bands (ev): -5.3517 -0.3794 3.2016 3.2016 6.4899 7.8570 13.4826 13.4826 14.6935 17.5431 18.0282 20.8276 20.8276 21.2547 21.8472 21.8472 k =-0.0846 0.7612-0.0846 ( 1303 PWs) bands (ev): -4.8370 -1.1716 2.7090 3.0407 6.6878 7.7346 13.4991 13.9162 16.2540 18.1463 18.2670 20.1327 20.6076 21.3282 22.1664 23.3290 k = 0.8458-0.1692 0.8458 ( 1300 PWs) bands (ev): -4.2425 -1.9330 1.9983 3.0410 6.8891 8.5987 13.1759 13.7785 16.6039 17.8450 18.2710 19.9540 20.1667 22.4701 23.6851 24.0435 k = 0.7612-0.0846 0.7612 ( 1305 PWs) bands (ev): -3.8292 -2.3872 1.4412 3.2021 7.0454 10.1155 12.8977 13.3307 14.7862 16.1599 19.5498 20.3809 21.6944 23.0440 24.0040 24.1476 k = 0.6767 0.0000 0.6767 ( 1300 PWs) bands (ev): -4.0989 -2.0886 1.2433 3.5094 7.3243 11.8829 12.5492 12.5739 13.1785 14.9626 19.8360 20.0826 22.0256 23.4887 24.1519 25.0915 k = 0.0000 0.8458 0.0000 ( 1298 PWs) bands (ev): -4.3533 -1.8355 2.8406 2.8406 6.3788 7.0671 14.9555 14.9555 16.3653 18.6677 18.7720 19.9228 19.9228 21.6722 23.0242 23.0243 k = 0.9304-0.0846 0.9304 ( 1306 PWs) bands (ev): -3.7612 -2.5213 2.4270 2.8011 6.6143 7.2063 14.9406 15.1549 17.0601 18.1573 18.3476 19.9139 20.2549 21.5622 23.0540 24.4617 k = 0.8458 0.0000 0.8458 ( 1310 PWs) bands (ev): -3.3584 -2.9010 1.7987 2.9251 6.7696 8.4306 14.3576 14.5421 15.5141 16.9464 19.2353 21.2719 21.3955 22.1462 23.2102 23.2293 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 17.8993 17.8993 18.9446 18.9446 20.0439 20.0439 25.5189 25.5588 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 10.7858 13.2609 14.7633 15.2777 17.5721 18.2454 20.5501 23.9815 24.4749 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 11.0225 13.7645 15.2546 16.0409 17.8076 19.9232 22.1081 22.4659 24.7452 k =-0.3383 0.5075-0.1692 ( 1311 PWs) bands (ev): -5.6492 -0.3686 3.0790 4.3522 7.9186 9.3109 10.7549 11.6711 14.7097 15.2057 17.3399 18.3192 20.5783 21.8664 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 9.3641 10.7416 12.7972 14.9722 16.1010 17.1110 18.7498 19.9011 22.1873 23.4806 24.9175 k = 0.5075-0.3383 0.6767 ( 1306 PWs) bands (ev): -4.7846 -1.8731 2.8369 4.0088 7.7039 9.3433 10.7212 13.6660 14.8127 16.1288 17.4619 18.1529 20.4918 21.1306 24.7085 26.0122 k =-0.1692 0.5075 0.0000 ( 1313 PWs) bands (ev): -6.0418 0.8153 3.3207 4.0251 7.5878 8.9229 10.9571 11.7957 14.0341 16.2574 16.4404 18.4523 19.5893 21.6802 22.1788 24.2095 k =-0.2537 0.5921-0.0846 ( 1303 PWs) bands (ev): -5.5342 -0.2285 2.7144 3.7316 7.9170 9.2463 10.6572 12.2365 15.1420 16.4770 17.5345 18.7829 20.3778 21.2859 22.6488 23.8798 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 17.7269 18.8699 20.1316 21.9177 23.8728 25.1935 k = 0.5921-0.2537 0.7612 ( 1302 PWs) bands (ev): -4.5078 -1.8785 2.0208 3.5047 8.0398 9.8076 11.8330 12.4755 14.5007 17.1190 17.7041 18.3212 21.1435 23.2663 24.1630 25.2604 k = 0.5075-0.1692 0.6767 ( 1300 PWs) bands (ev): -4.6286 -1.7078 1.9224 3.6786 8.2016 9.7063 11.7337 12.8596 14.1445 15.9252 17.3655 19.7398 21.6445 22.3657 23.4959 25.7134 k = 0.4229-0.0846 0.5921 ( 1306 PWs) bands (ev): -5.1665 -0.8913 2.0531 4.0045 8.4326 9.6176 11.0492 12.0472 14.5831 15.6398 17.8065 19.1727 20.3882 22.3547 23.5509 25.0380 k = 0.3383 0.0000 0.5075 ( 1314 PWs) bands (ev): -5.7342 0.0773 2.5228 4.4012 8.6047 9.1239 10.6974 11.4309 13.9121 16.2321 17.0311 18.8600 19.7410 21.1235 24.0362 24.8507 k =-0.1692 0.6767 0.0000 ( 1308 PWs) bands (ev): -5.2610 -0.5440 2.7750 3.2253 7.1887 8.2982 12.0172 13.4213 15.5265 17.5269 17.8678 19.8128 20.3565 21.4250 21.9094 23.2644 k = 0.7612-0.2537 0.9304 ( 1303 PWs) bands (ev): -4.6861 -1.3780 2.1793 3.0072 7.5495 8.8612 11.6610 13.7388 16.4628 16.9316 18.9204 19.1756 20.5354 21.3780 23.0994 24.2840 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 14.9134 17.6530 18.4943 19.1040 21.4894 22.9794 24.2139 24.8299 k = 0.5921-0.0846 0.7612 ( 1299 PWs) bands (ev): -4.0962 -2.1063 1.3877 3.2123 7.9098 11.0308 11.9987 12.4261 13.9050 16.0056 19.0959 20.0139 22.1158 22.8404 24.6240 24.7430 k = 0.5075 0.0000 0.6767 ( 1303 PWs) bands (ev): -4.5926 -1.5283 1.4793 3.5690 8.2273 10.6576 11.2197 12.9582 14.0993 14.8832 19.2264 19.3686 21.4079 23.2977 23.6552 25.1110 k = 0.8458-0.1692 1.0150 ( 1306 PWs) bands (ev): -4.2861 -1.8811 2.4757 2.6918 7.0420 7.6071 13.4186 14.8556 17.0339 17.2663 18.9871 19.9806 20.4971 21.7245 22.5766 23.3788 k = 0.7612-0.0846 0.9304 ( 1299 PWs) bands (ev): -3.6933 -2.5222 1.8883 2.6423 7.3536 8.5266 13.0559 14.3309 16.0265 17.7840 18.5680 20.2544 21.8529 22.0845 23.3980 24.3034 k = 0.6767-0.0000 0.8458 ( 1304 PWs) bands (ev): -3.5845 -2.6059 1.4176 2.8458 7.5720 10.1362 12.6612 12.7866 15.1646 16.5209 19.5714 20.8009 22.0366 22.3184 24.0443 24.3211 k =-0.1692-1.0150 0.0000 ( 1304 PWs) bands (ev): -3.1457 -3.1457 2.4436 2.4436 7.1771 7.1771 14.7769 14.7769 17.3727 17.3727 19.1152 19.1152 21.5063 21.5063 24.1247 24.1247 k = 0.6767-0.3383 1.0150 ( 1300 PWs) bands (ev): -4.9978 -0.9740 2.0445 3.3576 8.7361 9.2770 10.2686 13.2408 15.4277 16.0671 18.6534 19.3112 20.1212 22.3456 22.6283 24.5411 k = 0.5921-0.2537 0.9304 ( 1300 PWs) bands (ev): -4.4159 -1.7311 1.6819 3.0249 9.0186 9.6422 10.6386 13.4631 14.5517 16.4862 18.8047 19.5390 21.5370 22.0377 23.7567 25.4398 k = 0.5075-0.1692 0.8458 ( 1302 PWs) bands (ev): -4.0934 -2.1238 1.5740 2.8978 9.0692 9.5346 12.1660 12.1936 14.1240 18.0381 18.1127 18.7463 22.6386 23.1353 23.9833 24.8590 k = 0.6767-0.1692 1.0150 ( 1306 PWs) bands (ev): -4.1006 -2.0327 1.8581 2.5101 8.5621 8.9518 11.2600 14.0483 15.6905 17.1165 19.2967 20.0039 21.0615 22.3593 22.4831 25.5139 k = 0.5921-0.0846 0.9304 ( 1296 PWs) bands (ev): -3.6181 -2.5308 1.5710 2.3530 8.8997 10.3078 10.9058 12.3785 15.7723 17.9178 18.5236 20.0778 21.8312 23.0725 23.5826 24.6312 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 12.1194 15.2908 16.8005 19.4640 20.2545 21.2981 22.4457 24.3842 25.2357 k =-0.3383-1.0150 0.0000 ( 1300 PWs) bands (ev): -3.0914 -3.0914 2.0036 2.0036 8.6340 8.6340 12.6805 12.6805 17.2403 17.2403 19.2216 19.2216 23.0645 23.0645 23.5076 23.5076 k =-0.5075-1.0150 0.0000 ( 1316 PWs) bands (ev): -3.0632 -3.0632 1.8167 1.8167 10.4364 10.4364 10.6373 10.6373 17.2376 17.2376 19.2710 19.2710 22.8188 22.8188 23.5824 23.5824 highest occupied, lowest unoccupied level (ev): 5.9013 6.1819 ! total energy = -15.99009039 Ry Harris-Foulkes estimate = -15.99009039 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 3.96561954 Ry hartree contribution = 1.12583453 Ry xc contribution = -4.71795150 Ry ewald contribution = -16.36359297 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= 0.26 0.00000179 -0.00000000 -0.00000000 0.26 -0.00 -0.00 -0.00000000 0.00000179 0.00000000 -0.00 0.26 0.00 -0.00000000 -0.00000000 0.00000179 -0.00 -0.00 0.26 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 = -15.9900903919 Ry Begin final coordinates new unit-cell volume = 292.24428 a.u.^3 ( 43.30613 Ang^3 ) CELL_PARAMETERS (alat= 10.69206964) -0.492617947 0.000000000 0.492617947 -0.000000000 0.492617947 0.492617947 -0.492617947 0.492617947 0.000000000 ATOMIC_POSITIONS (alat) Ge 0.000000000 0.000000000 0.000000000 Ge 0.246308973 0.246308973 0.246308973 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 = 292.2443 (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) = ( -0.492618 0.000000 0.492618 ) a(2) = ( -0.000000 0.492618 0.492618 ) a(3) = ( -0.492618 0.492618 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.014985 -1.014985 1.014985 ) b(2) = ( 1.014985 1.014985 1.014985 ) b(3) = ( -1.014985 1.014985 -1.014985 ) PseudoPot. # 1 for Ge read from file: /u/gabriel/espresso-5.3.0/pseudo/Ge.pz-hgh.UPF MD5 check sum: ef808dc9bc7d25ec8ab95ddc4748a390 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) = ( 0.2463090 0.2463090 0.2463090 ) number of k points= 72 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( -0.0845821 0.0845821 -0.0845821), wk = 0.0092593 k( 3) = ( -0.1691642 0.1691642 -0.1691642), wk = 0.0092593 k( 4) = ( -0.2537463 0.2537463 -0.2537463), wk = 0.0092593 k( 5) = ( -0.3383285 0.3383285 -0.3383285), wk = 0.0092593 k( 6) = ( -0.4229106 0.4229106 -0.4229106), wk = 0.0092593 k( 7) = ( 0.5074927 -0.5074927 0.5074927), wk = 0.0046296 k( 8) = ( 0.0000000 0.1691642 0.0000000), wk = 0.0069444 k( 9) = ( -0.0845821 0.2537463 -0.0845821), wk = 0.0277778 k( 10) = ( -0.1691642 0.3383285 -0.1691642), wk = 0.0277778 k( 11) = ( -0.2537463 0.4229106 -0.2537463), wk = 0.0277778 k( 12) = ( -0.3383285 0.5074927 -0.3383285), wk = 0.0277778 k( 13) = ( 0.5920748 -0.4229106 0.5920748), wk = 0.0277778 k( 14) = ( 0.5074927 -0.3383285 0.5074927), wk = 0.0277778 k( 15) = ( 0.4229106 -0.2537463 0.4229106), wk = 0.0277778 k( 16) = ( 0.3383285 -0.1691642 0.3383285), wk = 0.0277778 k( 17) = ( 0.2537463 -0.0845821 0.2537463), wk = 0.0277778 k( 18) = ( 0.1691642 -0.0000000 0.1691642), wk = 0.0138889 k( 19) = ( 0.0000000 0.3383285 0.0000000), wk = 0.0069444 k( 20) = ( -0.0845821 0.4229106 -0.0845821), wk = 0.0277778 k( 21) = ( -0.1691642 0.5074927 -0.1691642), wk = 0.0277778 k( 22) = ( -0.2537463 0.5920748 -0.2537463), wk = 0.0277778 k( 23) = ( 0.6766569 -0.3383285 0.6766569), wk = 0.0277778 k( 24) = ( 0.5920748 -0.2537463 0.5920748), wk = 0.0277778 k( 25) = ( 0.5074927 -0.1691642 0.5074927), wk = 0.0277778 k( 26) = ( 0.4229106 -0.0845821 0.4229106), wk = 0.0277778 k( 27) = ( 0.3383285 0.0000000 0.3383285), wk = 0.0138889 k( 28) = ( 0.0000000 0.5074927 0.0000000), wk = 0.0069444 k( 29) = ( -0.0845821 0.5920748 -0.0845821), wk = 0.0277778 k( 30) = ( -0.1691642 0.6766569 -0.1691642), wk = 0.0277778 k( 31) = ( 0.7612390 -0.2537463 0.7612390), wk = 0.0277778 k( 32) = ( 0.6766569 -0.1691642 0.6766569), wk = 0.0277778 k( 33) = ( 0.5920748 -0.0845821 0.5920748), wk = 0.0277778 k( 34) = ( 0.5074927 0.0000000 0.5074927), wk = 0.0138889 k( 35) = ( 0.0000000 0.6766569 0.0000000), wk = 0.0069444 k( 36) = ( -0.0845821 0.7612390 -0.0845821), wk = 0.0277778 k( 37) = ( 0.8458211 -0.1691642 0.8458211), wk = 0.0277778 k( 38) = ( 0.7612390 -0.0845821 0.7612390), wk = 0.0277778 k( 39) = ( 0.6766569 0.0000000 0.6766569), wk = 0.0138889 k( 40) = ( 0.0000000 0.8458211 0.0000000), wk = 0.0069444 k( 41) = ( 0.9304032 -0.0845821 0.9304032), wk = 0.0277778 k( 42) = ( 0.8458211 0.0000000 0.8458211), wk = 0.0138889 k( 43) = ( 0.0000000 -1.0149854 0.0000000), wk = 0.0034722 k( 44) = ( -0.1691642 0.3383285 -0.0000000), wk = 0.0277778 k( 45) = ( -0.2537463 0.4229106 -0.0845821), wk = 0.0555556 k( 46) = ( -0.3383285 0.5074927 -0.1691642), wk = 0.0555556 k( 47) = ( 0.5920748 -0.4229106 0.7612390), wk = 0.0555556 k( 48) = ( 0.5074927 -0.3383285 0.6766569), wk = 0.0277778 k( 49) = ( -0.1691642 0.5074927 0.0000000), wk = 0.0277778 k( 50) = ( -0.2537463 0.5920748 -0.0845821), wk = 0.0555556 k( 51) = ( 0.6766569 -0.3383285 0.8458211), wk = 0.0555556 k( 52) = ( 0.5920748 -0.2537463 0.7612390), wk = 0.0555556 k( 53) = ( 0.5074927 -0.1691642 0.6766569), wk = 0.0555556 k( 54) = ( 0.4229106 -0.0845821 0.5920748), wk = 0.0555556 k( 55) = ( 0.3383285 0.0000000 0.5074927), wk = 0.0277778 k( 56) = ( -0.1691642 0.6766569 0.0000000), wk = 0.0277778 k( 57) = ( 0.7612390 -0.2537463 0.9304032), wk = 0.0555556 k( 58) = ( 0.6766569 -0.1691642 0.8458211), wk = 0.0555556 k( 59) = ( 0.5920748 -0.0845821 0.7612390), wk = 0.0555556 k( 60) = ( 0.5074927 0.0000000 0.6766569), wk = 0.0277778 k( 61) = ( 0.8458211 -0.1691642 1.0149854), wk = 0.0277778 k( 62) = ( 0.7612390 -0.0845821 0.9304032), wk = 0.0555556 k( 63) = ( 0.6766569 -0.0000000 0.8458211), wk = 0.0277778 k( 64) = ( -0.1691642 -1.0149854 0.0000000), wk = 0.0138889 k( 65) = ( 0.6766569 -0.3383285 1.0149854), wk = 0.0277778 k( 66) = ( 0.5920748 -0.2537463 0.9304032), wk = 0.0555556 k( 67) = ( 0.5074927 -0.1691642 0.8458211), wk = 0.0277778 k( 68) = ( 0.6766569 -0.1691642 1.0149854), wk = 0.0277778 k( 69) = ( 0.5920748 -0.0845821 0.9304032), wk = 0.0555556 k( 70) = ( 0.5074927 0.0000000 0.8458211), wk = 0.0277778 k( 71) = ( -0.3383285 -1.0149854 0.0000000), wk = 0.0138889 k( 72) = ( -0.5074927 -1.0149854 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 charge 5.99998, renormalised to 8.00000 Starting wfc are 18 randomized atomic wfcs Writing output data file Ge.save total cpu time spent up to now is 68.9 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.9 total cpu time spent up to now is 75.7 secs total energy = -15.98638722 Ry Harris-Foulkes estimate = -16.01257054 Ry estimated scf accuracy < 0.07160111 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -15.98984200 Ry Harris-Foulkes estimate = -15.99032102 Ry estimated scf accuracy < 0.00313420 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 1.2 total cpu time spent up to now is 80.1 secs total energy = -15.98989207 Ry Harris-Foulkes estimate = -15.98990314 Ry estimated scf accuracy < 0.00007681 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 2.9 total cpu time spent up to now is 82.6 secs total energy = -15.98989521 Ry Harris-Foulkes estimate = -15.98989525 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.5 total cpu time spent up to now is 85.1 secs total energy = -15.98989532 Ry Harris-Foulkes estimate = -15.98989531 Ry estimated scf accuracy < 4.1E-09 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 1.1 total cpu time spent up to now is 87.3 secs total energy = -15.98989532 Ry Harris-Foulkes estimate = -15.98989532 Ry estimated scf accuracy < 7.2E-10 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-12, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 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 6.2768 8.5290 8.5290 8.5290 12.3766 15.5479 15.5479 16.9122 16.9122 16.9122 19.8323 31.5124 k =-0.0846 0.0846-0.0846 ( 1249 PWs) bands (ev): -7.0993 4.4327 5.7284 5.7284 7.0936 8.7617 8.7617 8.9520 12.8603 14.9527 14.9527 16.4733 17.8316 17.8316 20.5904 29.4830 k =-0.1692 0.1692-0.1692 ( 1260 PWs) bands (ev): -6.8403 2.7222 5.3621 5.3621 7.0259 9.2473 9.2473 10.2493 13.8471 14.3675 14.3675 16.0496 19.4457 19.4457 22.2109 27.1180 k =-0.2537 0.2537-0.2537 ( 1257 PWs) bands (ev): -6.4218 1.1037 4.9919 4.9919 6.7040 9.6372 9.6372 11.7724 14.0108 14.3561 14.3561 17.0435 21.3287 21.3287 24.1364 24.6102 k =-0.3383 0.3383-0.3383 ( 1272 PWs) bands (ev): -5.8775 -0.3257 4.7009 4.7009 6.4222 9.7624 9.7624 13.1288 13.8914 15.0463 15.0463 18.6527 22.0981 22.0981 23.1940 23.6264 k =-0.4229 0.4229-0.4229 ( 1251 PWs) bands (ev): -5.3104 -1.4325 4.5195 4.5195 6.2433 9.7325 9.7325 13.1491 15.2737 16.2823 16.2823 18.6599 20.0452 20.0452 23.6110 25.9014 k = 0.5075-0.5075 0.5075 ( 1224 PWs) bands (ev): -5.0217 -1.9021 4.4582 4.4582 6.1827 9.7042 9.7042 13.0607 16.6863 17.4569 17.4739 17.4739 18.5802 18.5802 25.1815 27.0650 k = 0.0000 0.1692 0.0000 ( 1251 PWs) bands (ev): -7.0700 4.4046 5.4122 5.4122 7.7193 8.1629 9.1685 9.1685 13.0042 14.1440 15.6724 17.1538 17.1538 17.8397 20.9822 29.2251 k =-0.0846 0.2537-0.0846 ( 1269 PWs) bands (ev): -6.8675 3.1065 4.9982 5.0862 7.9032 8.3081 9.7558 10.1017 13.4751 13.8945 15.3300 16.7249 18.2212 19.1895 22.4173 27.0108 k =-0.1692 0.3383-0.1692 ( 1259 PWs) bands (ev): -6.5000 1.5618 4.6340 4.6670 7.6138 8.8655 10.2173 11.1273 13.5346 14.6759 15.1618 16.8571 19.9443 21.0803 24.2363 24.4841 k =-0.2537 0.4229-0.2537 ( 1252 PWs) bands (ev): -5.9914 0.1082 4.2509 4.3809 7.3056 9.2861 10.3507 11.9816 14.2820 14.8064 15.6731 18.2220 21.6624 22.3906 22.6278 23.2570 k =-0.3383 0.5075-0.3383 ( 1242 PWs) bands (ev): -5.4110 -1.1059 3.9195 4.2612 7.0753 9.4326 10.2348 12.9379 14.4362 16.0938 16.7732 18.5765 19.8482 21.8302 23.4695 24.2875 k = 0.5921-0.4229 0.5921 ( 1234 PWs) bands (ev): -4.9788 -1.8304 3.7044 4.2794 6.9549 9.5107 10.0601 13.4068 15.3517 17.0131 17.4490 17.8832 18.7562 20.4145 24.7816 26.7414 k = 0.5075-0.3383 0.5075 ( 1240 PWs) bands (ev): -5.0824 -1.6672 3.6217 4.4296 6.9538 9.6482 9.9224 13.4661 15.3532 15.9449 17.0549 18.4603 19.7566 20.3956 24.0068 25.9272 k = 0.4229-0.2537 0.4229 ( 1255 PWs) bands (ev): -5.6057 -0.7351 3.6831 4.6973 7.0706 9.8046 9.8316 13.0269 14.4296 14.6015 16.9210 18.4869 20.7309 22.4457 22.8670 23.7389 k = 0.3383-0.1692 0.3383 ( 1259 PWs) bands (ev): -6.1753 0.5743 3.8994 5.0547 7.2893 9.5881 9.8787 11.9223 13.7762 14.3882 15.7789 17.7242 20.9771 22.1780 22.9883 24.7378 k = 0.2537-0.0846 0.2537 ( 1253 PWs) bands (ev): -6.6408 2.0563 4.2894 5.4444 7.5478 9.1862 9.4554 10.9569 13.6334 14.2915 14.9069 16.8586 18.9871 21.0404 23.3724 24.4764 k = 0.1692-0.0000 0.1692 ( 1265 PWs) bands (ev): -6.9545 3.4899 4.9212 5.7359 7.5572 8.7927 8.8768 9.9455 13.5354 14.0982 14.7617 17.1035 17.4252 19.2821 21.6535 27.0362 k = 0.0000 0.3383 0.0000 ( 1267 PWs) bands (ev): -6.7214 2.7624 4.5604 4.5604 7.4767 8.8967 10.4617 10.4617 12.8477 14.4595 16.0462 17.8847 17.8847 18.7128 23.7182 26.5672 k =-0.0846 0.4229-0.0846 ( 1264 PWs) bands (ev): -6.4072 1.6839 4.0890 4.1843 7.5023 8.9439 10.9428 11.0795 13.2358 15.3925 16.0587 17.7039 19.0359 20.2568 24.4625 24.6119 k =-0.1692 0.5075-0.1692 ( 1260 PWs) bands (ev): -5.9413 0.4051 3.5321 3.9302 7.6979 9.2136 10.8802 11.3447 14.6537 15.8072 16.4097 18.2082 20.7773 22.1233 22.4015 22.6001 k =-0.2537 0.5921-0.2537 ( 1256 PWs) bands (ev): -5.3700 -0.7938 3.0366 3.8223 7.6411 9.6915 11.2476 11.2561 15.5233 16.4292 17.3596 18.5091 19.8185 21.9669 22.9915 24.7967 k = 0.6767-0.3383 0.6767 ( 1235 PWs) bands (ev): -4.8433 -1.6733 2.6717 3.8666 7.5816 9.8004 10.9981 12.4545 15.2865 17.2380 17.4510 18.1453 19.1818 22.7266 24.3561 25.3200 k = 0.5921-0.2537 0.5921 ( 1238 PWs) bands (ev): -4.7465 -1.8155 2.4668 4.0570 7.6236 9.8648 10.7363 13.6974 14.7247 15.7890 16.4943 19.6734 20.8646 21.4040 23.7997 26.5077 k = 0.5075-0.1692 0.5075 ( 1246 PWs) bands (ev): -5.1905 -1.1106 2.4490 4.3747 7.7680 10.0210 10.4689 12.8508 14.3786 15.2115 17.2000 19.1052 20.8350 22.6386 22.8858 24.3961 k = 0.4229-0.0846 0.4229 ( 1257 PWs) bands (ev): -5.7719 -0.0081 2.6678 4.7802 7.9627 10.0937 10.1576 11.5950 13.4971 15.6169 17.2042 18.4450 20.0942 21.2974 24.6786 24.8273 k = 0.3383 0.0000 0.3383 ( 1255 PWs) bands (ev): -6.2772 1.1389 3.2401 5.1908 8.0261 9.5767 9.7598 11.1773 13.2847 15.4739 15.5214 17.9785 19.2589 22.0397 22.8849 25.0175 k = 0.0000 0.5075 0.0000 ( 1283 PWs) bands (ev): -6.1458 1.1619 3.7869 3.7869 6.8732 8.7503 11.9452 11.9452 13.2155 16.2687 16.6695 19.1141 19.1141 19.7803 24.0862 24.0862 k =-0.0846 0.5921-0.0846 ( 1260 PWs) bands (ev): -5.7259 0.2465 3.2692 3.5101 6.9853 8.5287 12.0055 12.4927 14.6009 17.0432 17.0751 19.1559 20.3259 21.6086 22.1560 22.4671 k =-0.1692 0.6767-0.1692 ( 1251 PWs) bands (ev): -5.1787 -0.7551 2.5918 3.3828 7.2293 9.0487 11.6857 12.5480 16.4597 17.0207 17.9105 19.1039 19.9475 21.7211 22.1828 24.0024 k = 0.7612-0.2537 0.7612 ( 1240 PWs) bands (ev): -4.6017 -1.6282 2.0188 3.4146 7.2971 10.2921 11.4561 12.2997 16.1424 17.5685 18.0399 18.5514 19.6668 23.1350 24.3023 25.3283 k = 0.6767-0.1692 0.6767 ( 1244 PWs) bands (ev): -4.3228 -1.9952 1.6560 3.6018 7.4283 11.1016 11.9482 12.1285 14.5596 15.8397 17.9569 19.9991 21.3660 23.4147 23.8950 25.7065 k = 0.5921-0.0846 0.5921 ( 1244 PWs) bands (ev): -4.6618 -1.5420 1.5682 3.9266 7.6745 11.1405 11.5059 12.7453 13.9847 14.4416 18.1270 20.0685 21.7276 23.2540 23.3709 25.1730 k = 0.5075 0.0000 0.5075 ( 1243 PWs) bands (ev): -5.2395 -0.7372 1.8623 4.3484 7.9573 10.8569 11.1529 11.3698 13.6524 15.5929 18.1575 18.8245 20.1354 22.7516 24.3677 25.4309 k = 0.0000 0.6767 0.0000 ( 1258 PWs) bands (ev): -5.3512 -0.3793 3.2016 3.2016 6.4901 7.8571 13.4826 13.4826 14.6936 17.5431 18.0282 20.8276 20.8276 21.2548 21.8472 21.8472 k =-0.0846 0.7612-0.0846 ( 1248 PWs) bands (ev): -4.8365 -1.1711 2.7090 3.0407 6.6879 7.7347 13.4992 13.9162 16.2541 18.1463 18.2669 20.1327 20.6076 21.3282 22.1664 23.3290 k = 0.8458-0.1692 0.8458 ( 1242 PWs) bands (ev): -4.2420 -1.9325 1.9983 3.0410 6.8894 8.5988 13.1761 13.7785 16.6040 17.8450 18.2711 19.9539 20.1668 22.4701 23.6850 24.0435 k = 0.7612-0.0846 0.7612 ( 1242 PWs) bands (ev): -3.8286 -2.3867 1.4412 3.2021 7.0456 10.1157 12.8979 13.3307 14.7863 16.1599 19.5499 20.3810 21.6944 23.0440 24.0039 24.1478 k = 0.6767 0.0000 0.6767 ( 1234 PWs) bands (ev): -4.0982 -2.0881 1.2434 3.5094 7.3245 11.8831 12.5494 12.5739 13.1786 14.9626 19.8361 20.0826 22.0257 23.4887 24.1518 25.0916 k = 0.0000 0.8458 0.0000 ( 1254 PWs) bands (ev): -4.3528 -1.8352 2.8406 2.8406 6.3790 7.0672 14.9555 14.9555 16.3654 18.6677 18.7721 19.9228 19.9228 21.6722 23.0242 23.0242 k = 0.9304-0.0846 0.9304 ( 1250 PWs) bands (ev): -3.7607 -2.5208 2.4270 2.8011 6.6145 7.2065 14.9407 15.1549 17.0602 18.1574 18.3475 19.9139 20.2549 21.5621 23.0541 24.4617 k = 0.8458 0.0000 0.8458 ( 1252 PWs) bands (ev): -3.3579 -2.9004 1.7987 2.9252 6.7698 8.4307 14.3577 14.5421 15.5143 16.9464 19.2354 21.2720 21.3955 22.1461 23.2102 23.2294 k = 0.0000-1.0150 0.0000 ( 1234 PWs) bands (ev): -3.1710 -3.1710 2.7189 2.7189 6.5670 6.5670 15.7876 15.7876 17.8995 17.8995 18.9446 18.9446 20.0439 20.0439 25.5189 25.5189 k =-0.1692 0.3383-0.0000 ( 1260 PWs) bands (ev): -6.6096 2.1685 4.0736 5.0031 8.1828 8.4010 10.2108 10.7858 13.2610 14.7634 15.2777 17.5721 18.2454 20.5501 23.9816 24.4750 k =-0.2537 0.4229-0.0846 ( 1259 PWs) bands (ev): -6.1925 0.9101 3.4406 4.6995 8.1391 8.8836 10.6816 11.0226 13.7645 15.2547 16.0410 17.8076 19.9232 22.1081 22.4659 24.7452 k =-0.3383 0.5075-0.1692 ( 1254 PWs) bands (ev): -5.6487 -0.3682 3.0791 4.3523 7.9189 9.3110 10.7549 11.6711 14.7098 15.2058 17.3399 18.3193 20.5784 21.8664 22.9140 24.6943 k = 0.5921-0.4229 0.7612 ( 1245 PWs) bands (ev): -5.0781 -1.4151 2.8936 4.1001 7.7601 9.3642 10.7416 12.7973 14.9722 16.1011 17.1111 18.7498 19.9011 22.1873 23.4806 24.9175 k = 0.5075-0.3383 0.6767 ( 1238 PWs) bands (ev): -4.7840 -1.8726 2.8371 4.0088 7.7044 9.3434 10.7213 13.6661 14.8128 16.1289 17.4620 18.1530 20.4918 21.1306 24.7086 26.0123 k =-0.1692 0.5075 0.0000 ( 1258 PWs) bands (ev): -6.0413 0.8157 3.3207 4.0251 7.5880 8.9232 10.9572 11.7958 14.0342 16.2575 16.4404 18.4523 19.5893 21.6802 22.1789 24.2095 k =-0.2537 0.5921-0.0846 ( 1256 PWs) bands (ev): -5.5338 -0.2282 2.7145 3.7317 7.9172 9.2465 10.6572 12.2365 15.1420 16.4770 17.5345 18.7830 20.3779 21.2859 22.6488 23.8798 k = 0.6767-0.3383 0.8458 ( 1245 PWs) bands (ev): -4.9494 -1.2325 2.2907 3.5234 7.9764 9.8782 10.8248 12.2725 15.8580 16.5654 17.7270 18.8699 20.1316 21.9177 23.8729 25.1935 k = 0.5921-0.2537 0.7612 ( 1242 PWs) bands (ev): -4.5073 -1.8780 2.0209 3.5047 8.0401 9.8077 11.8331 12.4756 14.5008 17.1191 17.7042 18.3213 21.1435 23.2663 24.1630 25.2605 k = 0.5075-0.1692 0.6767 ( 1249 PWs) bands (ev): -4.6282 -1.7074 1.9225 3.6787 8.2018 9.7064 11.7338 12.8596 14.1445 15.9252 17.3656 19.7398 21.6445 22.3657 23.4959 25.7134 k = 0.4229-0.0846 0.5921 ( 1247 PWs) bands (ev): -5.1660 -0.8908 2.0531 4.0045 8.4329 9.6177 11.0493 12.0472 14.5831 15.6399 17.8066 19.1727 20.3882 22.3547 23.5510 25.0380 k = 0.3383 0.0000 0.5075 ( 1261 PWs) bands (ev): -5.7337 0.0776 2.5229 4.4012 8.6050 9.1240 10.6975 11.4309 13.9121 16.2322 17.0311 18.8600 19.7411 21.1235 24.0361 24.8508 k =-0.1692 0.6767 0.0000 ( 1252 PWs) bands (ev): -5.2605 -0.5435 2.7750 3.2253 7.1889 8.2984 12.0173 13.4213 15.5266 17.5269 17.8678 19.8128 20.3566 21.4250 21.9094 23.2644 k = 0.7612-0.2537 0.9304 ( 1248 PWs) bands (ev): -4.6856 -1.3775 2.1793 3.0072 7.5496 8.8613 11.6612 13.7388 16.4629 16.9317 18.9204 19.1756 20.5354 21.3780 23.0994 24.2841 k = 0.6767-0.1692 0.8458 ( 1242 PWs) bands (ev): -4.1462 -2.0534 1.6619 3.0105 7.6892 10.2437 11.3308 13.4521 14.9135 17.6530 18.4944 19.1040 21.4894 22.9794 24.2140 24.8299 k = 0.5921-0.0846 0.7612 ( 1242 PWs) bands (ev): -4.0956 -2.1059 1.3878 3.2124 7.9099 11.0310 11.9988 12.4263 13.9051 16.0056 19.0960 20.0140 22.1158 22.8405 24.6239 24.7430 k = 0.5075 0.0000 0.6767 ( 1240 PWs) bands (ev): -4.5920 -1.5278 1.4794 3.5690 8.2276 10.6577 11.2199 12.9583 14.0994 14.8832 19.2265 19.3687 21.4079 23.2977 23.6553 25.1111 k = 0.8458-0.1692 1.0150 ( 1245 PWs) bands (ev): -4.2855 -1.8804 2.4758 2.6919 7.0421 7.6073 13.4188 14.8556 17.0340 17.2663 18.9871 19.9806 20.4971 21.7245 22.5767 23.3788 k = 0.7612-0.0846 0.9304 ( 1244 PWs) bands (ev): -3.6928 -2.5217 1.8883 2.6424 7.3538 8.5267 13.0560 14.3310 16.0266 17.7840 18.5681 20.2545 21.8529 22.0846 23.3980 24.3034 k = 0.6767-0.0000 0.8458 ( 1242 PWs) bands (ev): -3.5838 -2.6055 1.4177 2.8459 7.5721 10.1363 12.6613 12.7867 15.1647 16.5209 19.5715 20.8009 22.0366 22.3185 24.0443 24.3211 k =-0.1692-1.0150 0.0000 ( 1256 PWs) bands (ev): -3.1453 -3.1453 2.4436 2.4436 7.1772 7.1772 14.7769 14.7769 17.3727 17.3727 19.1153 19.1153 21.5063 21.5063 24.1248 24.1248 k = 0.6767-0.3383 1.0150 ( 1248 PWs) bands (ev): -4.9974 -0.9735 2.0446 3.3576 8.7362 9.2772 10.2687 13.2409 15.4277 16.0671 18.6534 19.3113 20.1212 22.3456 22.6283 24.5412 k = 0.5921-0.2537 0.9304 ( 1241 PWs) bands (ev): -4.4153 -1.7305 1.6820 3.0249 9.0188 9.6424 10.6387 13.4632 14.5518 16.4863 18.8047 19.5390 21.5370 22.0377 23.7568 25.4398 k = 0.5075-0.1692 0.8458 ( 1240 PWs) bands (ev): -4.0928 -2.1233 1.5740 2.8978 9.0695 9.5347 12.1661 12.1939 14.1240 18.0381 18.1127 18.7464 22.6386 23.1353 23.9834 24.8591 k = 0.6767-0.1692 1.0150 ( 1239 PWs) bands (ev): -4.1000 -2.0321 1.8581 2.5101 8.5622 8.9521 11.2601 14.0484 15.6905 17.1167 19.2967 20.0040 21.0616 22.3593 22.4833 25.5139 k = 0.5921-0.0846 0.9304 ( 1237 PWs) bands (ev): -3.6175 -2.5303 1.5710 2.3530 8.8998 10.3079 10.9059 12.3787 15.7723 17.9178 18.5236 20.0779 21.8312 23.0726 23.5826 24.6313 k = 0.5075 0.0000 0.8458 ( 1241 PWs) bands (ev): -3.8443 -2.2923 1.4474 2.5767 9.1852 10.4939 10.8084 12.1195 15.2908 16.8005 19.4640 20.2545 21.2981 22.4458 24.3841 25.2357 k =-0.3383-1.0150 0.0000 ( 1246 PWs) bands (ev): -3.0909 -3.0909 2.0037 2.0037 8.6341 8.6341 12.6806 12.6806 17.2403 17.2403 19.2217 19.2217 23.0645 23.0645 23.5077 23.5077 k =-0.5075-1.0150 0.0000 ( 1232 PWs) bands (ev): -3.0624 -3.0624 1.8167 1.8167 10.4368 10.4368 10.6374 10.6374 17.2377 17.2377 19.2711 19.2711 22.8189 22.8189 23.5826 23.5826 highest occupied, lowest unoccupied level (ev): 5.9013 6.1827 ! total energy = -15.98989532 Ry Harris-Foulkes estimate = -15.98989532 Ry estimated scf accuracy < 4.9E-13 Ry The total energy is the sum of the following terms: one-electron contribution = 3.96582906 Ry hartree contribution = 1.12579356 Ry xc contribution = -4.71792495 Ry ewald contribution = -16.36359298 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 0.00000046 0.00000000 -0.00000000 0.07 0.00 -0.00 0.00000000 0.00000046 -0.00000000 0.00 0.07 -0.00 -0.00000000 0.00000000 0.00000046 -0.00 0.00 0.07 Writing output data file Ge.save init_run : 2.42s CPU 2.44s WALL ( 2 calls) electrons : 82.82s CPU 83.16s WALL ( 5 calls) update_pot : 0.63s CPU 0.64s WALL ( 3 calls) forces : 0.74s CPU 0.75s WALL ( 5 calls) stress : 2.54s CPU 2.55s WALL ( 5 calls) Called by init_run: wfcinit : 1.95s CPU 1.96s WALL ( 2 calls) potinit : 0.08s CPU 0.08s WALL ( 2 calls) Called by electrons: c_bands : 69.84s CPU 70.15s WALL ( 31 calls) sum_band : 12.86s CPU 12.90s WALL ( 31 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 35 calls) mix_rho : 0.05s CPU 0.04s WALL ( 31 calls) Called by c_bands: init_us_2 : 1.71s CPU 1.60s WALL ( 5328 calls) cegterg : 64.92s CPU 65.34s WALL ( 2232 calls) Called by sum_band: Called by *egterg: h_psi : 58.52s CPU 59.09s WALL ( 6960 calls) g_psi : 0.62s CPU 0.63s WALL ( 4584 calls) cdiaghg : 2.26s CPU 2.29s WALL ( 6528 calls) Called by h_psi: add_vuspsi : 1.13s CPU 1.35s WALL ( 6960 calls) General routines calbec : 1.51s CPU 1.57s WALL ( 8760 calls) fft : 0.06s CPU 0.07s WALL ( 165 calls) fftw : 61.20s CPU 61.52s WALL ( 208720 calls) davcio : 0.00s CPU 0.01s WALL ( 144 calls) PWSCF : 1m29.56s CPU 1m30.18s WALL This run was terminated on: 17:36:39 21Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=