Program PWSCF v.5.2.0 starts on 10Jun2016 at 12:26:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 Message from routine iosys: pot_extrapolation='second-order' not available, using 'atomic' Message from routine iosys: Message from routine setup: the system is metallic, specify occupations Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 567 567 154 28797 28797 4122 Max 568 568 155 28800 28800 4125 Sum 4537 4537 1237 230389 230389 32987 bravais-lattice index = 1 lattice parameter (alat) = 15.4250 a.u. unit-cell volume = 3670.0799 (a.u.)^3 number of atoms/cell = 65 number of atomic types = 3 number of electrons = 257.00 number of Kohn-Sham states= 129 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) nstep = 50 celldm(1)= 15.425000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/gamma/workdir/qe/pseudo/H.pw-mt_fhi.UPF MD5 check sum: 3073902e9141bece072f5309cc55519d Pseudo is Norm-conserving, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 387 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 2 for Li read from file: /home/gamma/workdir/qe/pseudo/Li.pw-mt_fhi.UPF MD5 check sum: 0364154c167000de2a3cc7ecd3a5494e Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 433 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 PseudoPot. # 3 for F read from file: /home/gamma/workdir/qe/pseudo/F.pw-mt_fhi.UPF MD5 check sum: 7dd87da64cd7b6d8673a12a7ee20af51 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 477 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential H 1.00 1.00800 H( 1.00) Li 1.00 6.94100 Li( 1.00) F 7.00 18.99000 F( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.3748825 0.3748825 0.3748825 ) 2 Li tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) 3 Li tau( 3) = ( 0.0000000 0.2500478 0.2500478 ) 4 Li tau( 4) = ( 0.2500478 0.0000000 0.2500478 ) 5 Li tau( 5) = ( 0.2500478 0.2500478 0.0000000 ) 6 F tau( 6) = ( 0.0000000 0.2500478 0.0000000 ) 7 F tau( 7) = ( 0.0000000 0.0000000 0.2500478 ) 8 F tau( 8) = ( 0.2500478 0.2500478 0.2500478 ) 9 F tau( 9) = ( 0.2500478 0.0000000 0.0000000 ) 10 Li tau( 10) = ( 0.4996764 0.0000000 0.0000000 ) 11 Li tau( 11) = ( 0.4996764 0.2500478 0.2500478 ) 12 Li tau( 12) = ( 0.7497242 0.0000000 0.2500478 ) 13 Li tau( 13) = ( 0.7497242 0.2500478 0.0000000 ) 14 F tau( 14) = ( 0.4996764 0.2500478 0.0000000 ) 15 F tau( 15) = ( 0.4996764 0.0000000 0.2500478 ) 16 F tau( 16) = ( 0.7497242 0.2500478 0.2500478 ) 17 F tau( 17) = ( 0.7497242 0.0000000 0.0000000 ) 18 Li tau( 18) = ( 0.0000000 0.4996764 0.0000000 ) 19 Li tau( 19) = ( 0.0000000 0.7497242 0.2500478 ) 20 Li tau( 20) = ( 0.2500478 0.4996764 0.2500478 ) 21 Li tau( 21) = ( 0.2500478 0.7497242 0.0000000 ) 22 F tau( 22) = ( 0.0000000 0.7497242 0.0000000 ) 23 F tau( 23) = ( 0.0000000 0.4996764 0.2500478 ) 24 F tau( 24) = ( 0.2500478 0.7497242 0.2500478 ) 25 F tau( 25) = ( 0.2500478 0.4996764 0.0000000 ) 26 Li tau( 26) = ( 0.4996764 0.4996764 0.0000000 ) 27 Li tau( 27) = ( 0.4996764 0.7497242 0.2500478 ) ..... number of k points= 13 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.1875000 k( 13) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.1875000 Dense grid: 230389 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.11 Mb ( 3614, 129) NL pseudopotentials 39.43 Mb ( 3614, 715) Each V/rho on FFT grid 0.98 Mb ( 64000) Each G-vector array 0.22 Mb ( 28799) G-vector shells 0.22 Mb ( 28799) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 28.45 Mb ( 3614, 516) Each subspace H/S matrix 1.02 Mb ( 258, 258) Each matrix 1.41 Mb ( 715, 129) Arrays for rho mixing 7.81 Mb ( 64000, 8) Initial potential from superposition of free atoms starting charge 256.86911, renormalised to 257.00000 Starting wfc are 1040 randomized atomic wfcs total cpu time spent up to now is 471.9 secs per-process dynamical memory: 101.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 578.2 secs total energy = -1569.27220228 Ry Harris-Foulkes estimate = -1569.94353864 Ry estimated scf accuracy < 3.30510461 Ry iteration # 2 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 696.3 secs total energy = -1569.11879363 Ry Harris-Foulkes estimate = -1569.50066520 Ry estimated scf accuracy < 1.13522779 Ry iteration # 3 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 821.2 secs total energy = -1569.17832432 Ry Harris-Foulkes estimate = -1569.23752377 Ry estimated scf accuracy < 0.18456355 Ry iteration # 4 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 964.6 secs total energy = -1569.17096685 Ry Harris-Foulkes estimate = -1569.20822900 Ry estimated scf accuracy < 0.07284137 Ry iteration # 5 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1125.3 secs total energy = -1569.18048189 Ry Harris-Foulkes estimate = -1569.19074871 Ry estimated scf accuracy < 0.02724892 Ry iteration # 6 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1230.4 secs total energy = -1569.17753006 Ry Harris-Foulkes estimate = -1569.18204801 Ry estimated scf accuracy < 0.00778699 Ry iteration # 7 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1384.2 secs total energy = -1569.17823041 Ry Harris-Foulkes estimate = -1569.18151813 Ry estimated scf accuracy < 0.00679097 Ry iteration # 8 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1519.7 secs total energy = -1569.17894389 Ry Harris-Foulkes estimate = -1569.17931830 Ry estimated scf accuracy < 0.00045578 Ry iteration # 9 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1672.4 secs total energy = -1569.17921506 Ry Harris-Foulkes estimate = -1569.17905974 Ry estimated scf accuracy < 0.00045705 Ry iteration # 10 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1818.9 secs total energy = -1569.17875311 Ry Harris-Foulkes estimate = -1569.17933306 Ry estimated scf accuracy < 0.00137502 Ry iteration # 11 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1955.3 secs total energy = -1569.17901423 Ry Harris-Foulkes estimate = -1569.17898735 Ry estimated scf accuracy < 0.00000760 Ry iteration # 12 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2074.6 secs total energy = -1569.17901792 Ry Harris-Foulkes estimate = -1569.17901582 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2165.3 secs total energy = -1569.17901544 Ry Harris-Foulkes estimate = -1569.17901795 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2270.4 secs total energy = -1569.17901491 Ry Harris-Foulkes estimate = -1569.17901544 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 60.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2406.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28671 PWs) bands (ev): -21.7795 -21.4901 -21.4901 -21.4891 -19.7723 -19.5724 -19.5724 -19.5276 -19.5275 -19.5275 -19.3937 -19.3937 -19.3937 -19.3900 -19.3776 -19.3776 -19.3776 -19.2884 -19.2884 -19.2488 -19.2488 -19.2487 -19.1435 -19.1435 -19.1435 -19.0870 -19.0870 -19.0870 -19.0653 -18.8777 -18.8777 -18.8777 -6.3589 -3.9183 -3.9183 -3.8931 -3.8931 -3.8928 -3.2561 -3.2561 -3.2557 -3.1733 -3.1729 -3.1729 -2.9392 -2.6172 -2.6172 -2.4302 -2.3491 -2.3491 -2.3491 -2.1694 -2.1694 -2.1289 -2.0199 -2.0199 -2.0199 -2.0059 -1.9468 -1.9468 -1.9468 -1.9345 -1.9345 -1.7660 -1.7660 -1.7660 -1.7086 -1.7085 -1.7085 -1.6329 -1.6329 -1.5504 -1.5504 -1.5504 -1.5298 -1.4962 -1.4962 -1.4962 -1.4073 -1.4073 -1.3973 -1.3070 -1.3070 -1.3070 -1.2860 -1.2860 -1.2860 -0.9703 -0.9703 -0.9703 -0.9270 -0.9270 -0.9269 -0.8502 -0.8502 -0.8502 -0.6972 -0.6972 -0.6972 -0.6782 -0.6782 -0.6294 -0.6294 -0.6294 -0.6208 -0.6208 -0.6208 -0.5011 -0.5011 -0.5010 -0.4810 -0.4810 -0.4810 -0.3259 -0.3211 -0.3211 -0.3211 -0.1682 -0.1681 -0.1681 -0.1675 -0.1675 -0.1449 -0.1449 -0.1449 -0.0715 -0.0715 -0.0715 2.4179 k = 0.0000 0.0000 0.2500 ( 28778 PWs) bands (ev): -21.7795 -21.4901 -21.4901 -21.4891 -19.7554 -19.6353 -19.5689 -19.5261 -19.5260 -19.4777 -19.4142 -19.4047 -19.4047 -19.3905 -19.3764 -19.3700 -19.3700 -19.3070 -19.2618 -19.2474 -19.2474 -19.2241 -19.1560 -19.1374 -19.1374 -19.0968 -19.0909 -19.0909 -19.0507 -18.8907 -18.8793 -18.8793 -6.3578 -3.9103 -3.8984 -3.8982 -3.8947 -3.8671 -3.3032 -3.2611 -3.2609 -3.2191 -3.1797 -3.1794 -2.8394 -2.6026 -2.5633 -2.4547 -2.3582 -2.3230 -2.3230 -2.2649 -2.2321 -2.1593 -2.0688 -2.0688 -2.0676 -2.0130 -1.9897 -1.9897 -1.9640 -1.9579 -1.8973 -1.8884 -1.8467 -1.8467 -1.7742 -1.7428 -1.7207 -1.7207 -1.6379 -1.6243 -1.5694 -1.5694 -1.5664 -1.4637 -1.4553 -1.4552 -1.4436 -1.2641 -1.2606 -1.2606 -1.1761 -1.1609 -1.1456 -1.1456 -1.0880 -0.9646 -0.9646 -0.9264 -0.9000 -0.8999 -0.8958 -0.8381 -0.8381 -0.7953 -0.7394 -0.7394 -0.7366 -0.7078 -0.7036 -0.6607 -0.6557 -0.6557 -0.5747 -0.5747 -0.5565 -0.5340 -0.5087 -0.5083 -0.5083 -0.4459 -0.4458 -0.4092 -0.3826 -0.3826 -0.3174 -0.3131 -0.2217 -0.2217 -0.2182 -0.1804 -0.1734 -0.1734 -0.1626 -0.1592 -0.1085 -0.1085 2.4272 k = 0.0000 0.0000-0.5000 ( 28830 PWs) bands (ev): -21.7795 -21.4902 -21.4901 -21.4891 -19.7095 -19.7042 -19.5649 -19.5246 -19.5245 -19.4467 -19.4305 -19.4124 -19.4124 -19.4050 -19.3659 -19.3659 -19.3607 -19.3238 -19.2462 -19.2461 -19.2374 -19.1969 -19.1772 -19.1299 -19.1298 -19.1089 -19.0963 -19.0963 -19.0337 -18.9065 -18.8810 -18.8809 -6.3576 -3.9164 -3.8981 -3.8979 -3.8803 -3.8305 -3.3438 -3.2638 -3.2633 -3.2633 -3.1815 -3.1812 -2.6774 -2.6768 -2.4925 -2.4695 -2.4309 -2.3348 -2.2560 -2.2560 -2.1799 -2.1670 -2.1446 -2.1446 -2.1329 -2.1224 -2.0738 -2.0488 -2.0487 -1.9624 -1.8581 -1.8474 -1.8346 -1.8346 -1.7965 -1.7926 -1.7673 -1.7517 -1.7517 -1.6685 -1.6031 -1.6031 -1.4570 -1.4240 -1.4202 -1.4201 -1.4113 -1.2541 -1.2541 -1.1937 -1.1239 -1.0311 -0.9653 -0.9652 -0.9107 -0.9106 -0.8941 -0.8941 -0.8551 -0.8497 -0.8216 -0.8216 -0.8216 -0.8031 -0.8031 -0.8018 -0.7703 -0.7253 -0.7193 -0.6965 -0.6964 -0.6101 -0.6063 -0.5954 -0.5953 -0.5621 -0.5279 -0.5065 -0.5064 -0.4544 -0.4368 -0.4364 -0.4363 -0.3859 -0.3859 -0.3474 -0.3308 -0.2718 -0.2718 -0.2334 -0.1894 -0.1894 -0.1840 -0.1659 -0.1316 -0.1316 2.4364 k = 0.0000 0.2500 0.2500 ( 28733 PWs) bands (ev): -21.7795 -21.4901 -21.4901 -21.4891 -19.7395 -19.6402 -19.6080 -19.5402 -19.4984 -19.4662 -19.4323 -19.4168 -19.4003 -19.3841 -19.3841 -19.3637 -19.3561 -19.2906 -19.2797 -19.2482 -19.2339 -19.2067 -19.1563 -19.1384 -19.1339 -19.1034 -19.0973 -19.0942 -19.0403 -18.8919 -18.8917 -18.8813 -6.3550 -3.9075 -3.9047 -3.8994 -3.8650 -3.8454 -3.3025 -3.2859 -3.2591 -3.2153 -3.2003 -3.1837 -2.7616 -2.5648 -2.5435 -2.4196 -2.4174 -2.3380 -2.2879 -2.2848 -2.2477 -2.2223 -2.1427 -2.0829 -2.0601 -2.0481 -2.0412 -2.0121 -2.0019 -1.9779 -1.9522 -1.8804 -1.8608 -1.8062 -1.7912 -1.7757 -1.7468 -1.6984 -1.6587 -1.6193 -1.5519 -1.5327 -1.4531 -1.4524 -1.4084 -1.3498 -1.3461 -1.2733 -1.2660 -1.2180 -1.1642 -1.1430 -1.0922 -1.0638 -1.0117 -0.9757 -0.9043 -0.8932 -0.8856 -0.8710 -0.8468 -0.8347 -0.8321 -0.8014 -0.7939 -0.7701 -0.7593 -0.7157 -0.6645 -0.6416 -0.6345 -0.6317 -0.6115 -0.6032 -0.5544 -0.5493 -0.5173 -0.4891 -0.4833 -0.4754 -0.4654 -0.4393 -0.4362 -0.3829 -0.3576 -0.3510 -0.2968 -0.2578 -0.2429 -0.2205 -0.1956 -0.1863 -0.1699 -0.1335 -0.1289 -0.0923 2.4356 k = 0.0000 0.2500-0.5000 ( 28808 PWs) bands (ev): -21.7796 -21.4902 -21.4901 -21.4891 -19.6976 -19.6921 -19.6057 -19.5585 -19.4888 -19.4520 -19.4353 -19.4286 -19.4121 -19.3896 -19.3711 -19.3620 -19.3411 -19.3022 -19.2667 -19.2503 -19.2202 -19.1875 -19.1698 -19.1314 -19.1300 -19.1159 -19.1007 -19.0991 -19.0270 -18.9069 -18.8929 -18.8833 -6.3551 -3.9167 -3.9048 -3.9031 -3.8515 -3.8187 -3.3330 -3.2883 -3.2632 -3.2397 -3.2007 -3.1939 -2.6173 -2.6101 -2.4604 -2.4581 -2.4151 -2.3919 -2.3036 -2.2896 -2.2764 -2.2310 -2.2066 -2.2045 -2.0989 -2.0719 -2.0573 -2.0414 -2.0234 -2.0025 -1.9797 -1.8869 -1.8505 -1.8497 -1.8244 -1.8028 -1.7478 -1.6256 -1.5949 -1.5796 -1.5459 -1.4840 -1.4648 -1.4164 -1.3693 -1.3684 -1.3506 -1.2673 -1.1995 -1.1916 -1.0837 -1.0613 -1.0345 -1.0241 -0.9931 -0.9388 -0.9120 -0.9115 -0.8759 -0.8724 -0.8512 -0.8275 -0.8244 -0.7992 -0.7770 -0.7450 -0.7252 -0.6977 -0.6718 -0.6512 -0.6430 -0.6152 -0.6128 -0.5991 -0.5945 -0.5620 -0.5566 -0.5477 -0.5182 -0.5144 -0.5055 -0.4555 -0.4280 -0.4275 -0.4238 -0.3846 -0.3252 -0.2870 -0.2722 -0.2480 -0.2034 -0.1784 -0.1713 -0.1543 -0.1395 -0.1138 2.4407 k = 0.0000-0.5000-0.5000 ( 28820 PWs) bands (ev): -21.7796 -21.4902 -21.4901 -21.4891 -19.6740 -19.6739 -19.6450 -19.5935 -19.4533 -19.4533 -19.4402 -19.4348 -19.4347 -19.3950 -19.3579 -19.3535 -19.3302 -19.2792 -19.2792 -19.2569 -19.2037 -19.1749 -19.1749 -19.1301 -19.1300 -19.1279 -19.1025 -19.1025 -19.0174 -18.9073 -18.9072 -18.8858 -6.3533 -3.9120 -3.9084 -3.9083 -3.8352 -3.7915 -3.3254 -3.3252 -3.2738 -3.2165 -3.2162 -3.1936 -2.5079 -2.5079 -2.4595 -2.4185 -2.4185 -2.3958 -2.3839 -2.3159 -2.3084 -2.3083 -2.2764 -2.2148 -2.1529 -2.1529 -2.0774 -2.0774 -2.0164 -2.0022 -1.9976 -1.9447 -1.8986 -1.8986 -1.6889 -1.6745 -1.6745 -1.6678 -1.6045 -1.5100 -1.5097 -1.4208 -1.3585 -1.3585 -1.2938 -1.2938 -1.2755 -1.2552 -1.1375 -1.1361 -1.1175 -1.1175 -1.0936 -1.0709 -1.0709 -0.9908 -0.9414 -0.9253 -0.9253 -0.9235 -0.8934 -0.8194 -0.7965 -0.7965 -0.7666 -0.7666 -0.7074 -0.7073 -0.6493 -0.6489 -0.6466 -0.6207 -0.6207 -0.5694 -0.5582 -0.5550 -0.5487 -0.5325 -0.5095 -0.4720 -0.4720 -0.4569 -0.4569 -0.4554 -0.4403 -0.3920 -0.3896 -0.3896 -0.3520 -0.2939 -0.2939 -0.2429 -0.1226 -0.1092 -0.1062 -0.1062 2.4423 k = 0.2500 0.2500 0.2500 ( 28807 PWs) bands (ev): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -21.7796 -21.4901 -21.4901 -21.4891 -19.7249 -19.6330 -19.6330 -19.5464 -19.4984 -19.4984 -19.4263 -19.4065 -19.4065 -19.3750 -19.3640 -19.3640 -19.3563 -19.2774 -19.2774 -19.2747 -19.2035 -19.2035 -19.1532 -19.1361 -19.1361 -19.1070 -19.1022 -19.1022 -19.0324 -18.8934 -18.8934 -18.8932 -6.3556 -3.9113 -3.9113 -3.9109 -3.8391 -3.8391 -3.3068 -3.2854 charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -3.2854 -3.2116 -3.2116 -3.1951 -2.7053 -2.5354 -2.5354 -2.4042 -2.3988 -2.3988 -2.3013 -2.2834 -2.2834 -2.2421 -2.1619 -2.1619 -2.1044 -2.0685 -2.0685 -2.0342 -2.0331 -2.0279 -2.0279 -1.8622 -1.8622 -1.8542 -1.7397 -1.7397 -1.6840 -1.6840 -1.6220 -1.5434 -1.5008 -1.4780 -1.4554 -1.4554 -1.3678 -1.3678 -1.2423 -1.2297 -1.2297 -1.1808 -1.1808 -1.1618 -1.1167 -1.0717 -1.0717 -0.9600 -0.9600 -0.9353 -0.8496 -0.8382 -0.8262 -0.8262 -0.8146 -0.8146 -0.7885 -0.7885 -0.7489 -0.7112 -0.7112 -0.7074 -0.6496 -0.6496 charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -0.6199 -0.5977 -0.5802 -0.5802 -0.5102 -0.4953 -0.4953 -0.4476 -0.4473 -0.4473 -0.4243 -0.4243 -0.4132 -0.3777 -0.3082 -0.3082 -0.2709 -0.2709 -0.2250 -0.1492 -0.1337 -0.1337 -0.0977 -0.0977 2.4363 k = 0.2500 0.2500-0.5000 ( 28850 PWs) bands (ev): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -21.7796 -21.4901 -21.4901 -21.4891 -19.6874 -19.6810 -19.6237 -19.5499 -19.5235 -19.4921 -19.4439 -19.4031 -19.3864 -19.3714 -19.3662 -19.3617 -19.3440 -19.2923 -19.2710 -19.2629 -19.1982 -19.1809 -19.1643 -19.1331 -19.1291 -19.1185 -19.1092 -19.1056 -19.0215 -18.9078 -18.8949 -18.8948 -6.3553 -3.9198 -3.9163 -3.9108 -3.8311 -3.8107 -3.3236 -3.2945 Error in routine electrons (1): charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong: smearing is needed -3.2836 -3.2307 -3.2085 -3.2007 -2.5879 -2.5599 -2.4680 -2.4545 -2.3956 -2.3853 -2.3651 -2.2972 -2.2782 -2.2739 -2.2312 -2.2073 -2.1551 -2.1114 -2.0782 -2.0694 -2.0670 -2.0460 -1.9973 -1.9404 -1.8550 -1.7914 -1.7185 -1.7062 -1.6083 -1.6051 -1.5630 -1.5405 -1.4992 -1.4850 -1.4385 -1.4146 -1.3705 -1.3268 -1.2859 -1.2488 -1.2124 -1.2010 -1.1537 -1.1025 -1.0857 -1.0012 -0.9963 -0.9694 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -0.9275 -0.9157 -0.8955 -0.8773 -0.8732 -0.8460 -0.8407 -0.8186 -0.7920 -0.7878 -0.7524 -0.7425 -0.7304 -0.6745 -0.6649 -0.6393 -0.6288 -0.6143 -0.5961 -0.5827 -0.5687 -0.5634 -0.5261 -0.4996 -0.4674 -0.4647 -0.4529 -0.4235 -0.4137 -0.3777 -0.3724 -0.3042 -0.2367 -0.1951 -0.1840 -0.1600 -0.1530 -0.1395 -0.1234 -0.0981 2.4374 k = 0.2500-0.5000-0.5000 ( 28816 PWs) bands (ev): -21.7797 -21.4901 -21.4901 -21.4891 -19.6657 -19.6657 -19.6508 -19.5739 -19.5112 -19.5112 -19.4717 -19.3796 -19.3795 -19.3731 -19.3578 -19.3533 -19.3434 -19.2774 -19.2774 -19.2668 -19.1785 -19.1699 -19.1698 -19.1302 -19.1295 -19.1281 -19.1136 -19.1136 -19.0133 -18.9087 -18.9087 -18.8968 -6.3537 -3.9214 -3.9182 -3.9180 -3.8145 -3.7944 -3.3132 -3.3130 -3.2848 -3.2162 -3.2159 -3.2065 -2.5085 -2.5085 -2.4898 -2.4108 -2.4107 -2.3819 -2.3796 -2.3090 -2.3065 -2.3064 -2.2827 -2.1987 -2.1793 -2.1793 -2.1632 -2.1076 -2.1075 -2.0751 -1.9242 -1.8505 -1.8505 -1.7424 -1.6488 -1.6452 -1.5771 -1.5770 -1.5709 -1.5516 -1.4072 -1.3914 -1.3759 -1.3759 -1.2908 -1.2908 -1.2646 -1.2457 -1.2296 -1.1516 -1.1443 -1.1443 -1.0953 -1.0723 -1.0723 -1.0405 -1.0021 -0.9730 -0.9730 -0.9131 -0.8702 -0.8271 -0.8271 -0.8103 -0.7814 -0.7814 -0.7619 -0.7486 -0.7486 -0.7003 -0.6901 -0.6607 -0.6607 -0.6565 -0.6381 -0.6205 -0.5808 -0.5450 -0.5219 -0.5219 -0.5023 -0.4267 -0.4267 -0.3842 -0.3654 -0.3653 -0.3607 -0.3589 -0.2061 -0.1903 -0.1903 -0.1387 -0.1297 -0.1180 -0.0919 -0.0919 2.4369 k =-0.5000-0.5000-0.5000 ( 28768 PWs) bands (ev): -21.7797 -21.4901 -21.4901 -21.4890 -19.6550 -19.6550 -19.6550 -19.5432 -19.5432 -19.5432 -19.5091 -19.3577 -19.3577 -19.3533 -19.3531 -19.3531 -19.3530 -19.2747 -19.2747 -19.2747 -19.1597 -19.1597 -19.1597 -19.1303 -19.1303 -19.1303 -19.1284 -19.1284 -19.0067 -18.9101 -18.9100 -18.9100 -6.3509 -3.9231 -3.9231 -3.9229 -3.7908 -3.7908 -3.3009 -3.3009 -3.3005 -3.2125 -3.2121 -3.2121 -2.5055 -2.5054 -2.5054 -2.3730 -2.3730 -2.3730 -2.3229 -2.3229 -2.3228 -2.2862 -2.2862 -2.2777 -2.1944 -2.1944 -2.1943 -2.1286 -2.1285 -2.1285 -1.8074 -1.8073 -1.8073 -1.6794 -1.6285 -1.6285 -1.5044 -1.4445 -1.4445 -1.4445 -1.3538 -1.3538 -1.3538 -1.3083 -1.2710 -1.2710 -1.2710 -1.2416 -1.2416 -1.2405 -1.2404 -1.2404 -1.1711 -1.1407 -1.1407 -1.1407 -0.9114 -0.9114 -0.9114 -0.9095 -0.9095 -0.9094 -0.8784 -0.8784 -0.8291 -0.7877 -0.7877 -0.7877 -0.7632 -0.7632 -0.7632 -0.7005 -0.7005 -0.7005 -0.6631 -0.6631 -0.6054 -0.5633 -0.5633 -0.5633 -0.4344 -0.4344 -0.4343 -0.3426 -0.3426 -0.3141 -0.3140 -0.3140 -0.1468 -0.1468 -0.1468 -0.1381 -0.1381 -0.0801 -0.0801 -0.0801 2.4350 k =-0.2500 0.0000 0.2500 ( 28733 PWs) bands (ev): -21.7795 -21.4902 -21.4901 -21.4891 -19.7395 -19.6402 -19.6079 -19.5403 -19.4984 -19.4662 -19.4323 -19.4169 -19.4003 -19.3841 -19.3841 -19.3637 -19.3560 -19.2906 -19.2797 -19.2482 -19.2339 -19.2067 -19.1563 -19.1384 -19.1339 -19.1034 -19.0973 -19.0942 -19.0403 -18.8919 -18.8917 -18.8813 -6.3550 -3.9077 -3.9045 -3.8993 -3.8652 -3.8454 -3.3028 -3.2858 -3.2591 -3.2155 -3.2000 -3.1836 -2.7616 -2.5648 -2.5435 -2.4196 -2.4174 -2.3380 -2.2879 -2.2848 -2.2477 -2.2223 -2.1427 -2.0829 -2.0601 -2.0481 -2.0412 -2.0121 -2.0019 -1.9779 -1.9522 -1.8804 -1.8608 -1.8063 -1.7912 -1.7757 -1.7468 -1.6984 -1.6587 -1.6193 -1.5518 -1.5327 -1.4531 -1.4523 -1.4084 -1.3498 -1.3461 -1.2733 -1.2660 -1.2180 -1.1642 -1.1430 -1.0922 -1.0638 -1.0117 -0.9757 -0.9043 -0.8932 -0.8856 -0.8710 -0.8468 -0.8347 -0.8321 -0.8014 -0.7939 -0.7701 -0.7593 -0.7157 -0.6645 -0.6416 -0.6345 -0.6317 -0.6115 -0.6033 -0.5544 -0.5493 -0.5172 -0.4891 -0.4833 -0.4755 -0.4654 -0.4393 -0.4362 -0.3829 -0.3576 -0.3510 -0.2968 -0.2578 -0.2429 -0.2205 -0.1956 -0.1863 -0.1699 -0.1335 -0.1289 -0.0923 2.4356 k = 0.2500-0.2500 0.2500 ( 28807 PWs) bands (ev): -21.7796 -21.4902 -21.4901 -21.4891 -19.7248 -19.6330 -19.6330 -19.5464 -19.4984 -19.4984 -19.4264 -19.4065 -19.4065 -19.3751 -19.3639 -19.3639 -19.3562 -19.2774 -19.2774 -19.2748 -19.2035 -19.2034 -19.1532 -19.1361 -19.1361 -19.1070 -19.1022 -19.1022 -19.0324 -18.8934 -18.8934 -18.8932 -6.3556 -3.9112 -3.9112 -3.9110 -3.8391 -3.8391 -3.3071 -3.2856 -3.2852 -3.2118 -3.2114 -3.1948 -2.7053 -2.5354 -2.5354 -2.4042 -2.3988 -2.3988 -2.3013 -2.2834 -2.2834 -2.2422 -2.1619 -2.1619 -2.1044 -2.0686 -2.0685 -2.0342 -2.0331 -2.0279 -2.0279 -1.8622 -1.8622 -1.8542 -1.7398 -1.7398 -1.6840 -1.6840 -1.6220 -1.5434 -1.5007 -1.4780 -1.4554 -1.4554 -1.3678 -1.3678 -1.2423 -1.2298 -1.2297 -1.1808 -1.1808 -1.1618 -1.1167 -1.0717 -1.0717 -0.9600 -0.9600 -0.9353 -0.8497 -0.8382 -0.8262 -0.8262 -0.8146 -0.8145 -0.7885 -0.7885 -0.7489 -0.7112 -0.7112 -0.7074 -0.6496 -0.6496 -0.6199 -0.5977 -0.5802 -0.5802 -0.5102 -0.4953 -0.4953 -0.4475 -0.4473 -0.4472 -0.4243 -0.4243 -0.4132 -0.3777 -0.3082 -0.3082 -0.2709 -0.2709 -0.2250 -0.1492 -0.1337 -0.1337 -0.0977 -0.0977 2.4363 k = 0.2500-0.2500-0.5000 ( 28850 PWs) bands (ev): -21.7796 -21.4902 -21.4901 -21.4891 -19.6874 -19.6811 -19.6238 -19.5499 -19.5235 -19.4921 -19.4440 -19.4031 -19.3864 -19.3714 -19.3662 -19.3617 -19.3440 -19.2923 -19.2711 -19.2629 -19.1982 -19.1809 -19.1643 -19.1331 -19.1291 -19.1185 -19.1093 -19.1056 -19.0215 -18.9078 -18.8949 -18.8947 -6.3553 -3.9198 -3.9162 -3.9109 -3.8311 -3.8108 -3.3236 -3.2949 -3.2834 -3.2306 -3.2087 -3.2005 -2.5879 -2.5599 -2.4679 -2.4545 -2.3956 -2.3853 -2.3651 -2.2971 -2.2783 -2.2739 -2.2312 -2.2073 -2.1551 -2.1114 -2.0782 -2.0695 -2.0669 -2.0460 -1.9973 -1.9405 -1.8550 -1.7914 -1.7184 -1.7062 -1.6082 -1.6051 -1.5630 -1.5406 -1.4992 -1.4850 -1.4385 -1.4146 -1.3704 -1.3268 -1.2859 -1.2489 -1.2124 -1.2010 -1.1537 -1.1025 -1.0857 -1.0013 -0.9963 -0.9694 -0.9275 -0.9157 -0.8955 -0.8773 -0.8732 -0.8460 -0.8407 -0.8186 -0.7920 -0.7878 -0.7524 -0.7426 -0.7304 -0.6746 -0.6649 -0.6393 -0.6288 -0.6142 -0.5961 -0.5827 -0.5687 -0.5634 -0.5261 -0.4996 -0.4674 -0.4647 -0.4529 -0.4235 -0.4137 -0.3777 -0.3724 -0.3042 -0.2367 -0.1951 -0.1840 -0.1600 -0.1529 -0.1395 -0.1234 -0.0981 2.4374 highest occupied, lowest unoccupied level (ev): -0.0715 2.4179 WARNING: integrated charge= 256.00000000, expected= 257.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong: smearing is needed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...