Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:30 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 5 1790 888 131 Max 31 19 7 1796 911 138 Sum 2181 1365 387 129153 64735 9615 bravais-lattice index = 14 lattice parameter (alat) = 8.8477 a.u. unit-cell volume = 1354.6116 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.847697 celldm(2)= 1.101666 celldm(3)= 1.775310 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 1.101666 0.000000 ) a(3) = ( 0.000000 0.000000 1.775310 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.907716 -0.000000 ) b(3) = ( 0.000000 0.000000 0.563282 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8876548 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5508330 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8876548 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5508330 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1877607), wk = 0.0266667 k( 3) = ( 0.0000000 0.1815432 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1815432 0.1877607), wk = 0.0533333 k( 5) = ( 0.0000000 0.3630865 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3630865 0.1877607), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1877607), wk = 0.0533333 k( 9) = ( 0.2000000 0.1815432 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1815432 0.1877607), wk = 0.1066667 k( 11) = ( 0.2000000 0.3630865 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3630865 0.1877607), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1877607), wk = 0.0533333 k( 15) = ( 0.4000000 0.1815432 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1815432 0.1877607), wk = 0.1066667 k( 17) = ( 0.4000000 0.3630865 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3630865 0.1877607), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 129153 G-vectors FFT dimensions: ( 54, 60, 90) Smooth grid: 64735 G-vectors FFT dimensions: ( 40, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 246, 86) NL pseudopotentials 0.32 Mb ( 123, 168) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1796) G-vector shells 0.01 Mb ( 898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 246, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.44 Mb ( 168, 2, 86) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 71.99720, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs total energy = -436.59641243 Ry Harris-Foulkes estimate = -437.74535105 Ry estimated scf accuracy < 1.52565493 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.6 secs total energy = -436.87391437 Ry Harris-Foulkes estimate = -437.86874862 Ry estimated scf accuracy < 2.14589992 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -437.32139224 Ry Harris-Foulkes estimate = -437.32727541 Ry estimated scf accuracy < 0.01598789 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 5.9 total cpu time spent up to now is 34.0 secs total energy = -437.32602825 Ry Harris-Foulkes estimate = -437.32849673 Ry estimated scf accuracy < 0.00483303 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 2.8 total cpu time spent up to now is 41.7 secs total energy = -437.32731421 Ry Harris-Foulkes estimate = -437.32767571 Ry estimated scf accuracy < 0.00086786 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.6 total cpu time spent up to now is 48.4 secs total energy = -437.32748321 Ry Harris-Foulkes estimate = -437.32748237 Ry estimated scf accuracy < 0.00001091 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 56.3 secs total energy = -437.32748602 Ry Harris-Foulkes estimate = -437.32748616 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-10, avg # of iterations = 2.1 total cpu time spent up to now is 62.6 secs total energy = -437.32748614 Ry Harris-Foulkes estimate = -437.32748615 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 69.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8049 PWs) bands (ev): -21.7082 -21.7082 -21.5523 -21.5523 -21.1383 -21.1383 -20.9932 -20.9932 -20.9705 -20.9705 -20.8853 -20.8853 -20.8412 -20.8412 -20.7815 -20.7815 -7.4321 -7.4321 -7.0373 -7.0373 -5.6494 -5.6494 -4.3364 -4.3364 -4.2484 -4.2484 -3.9023 -3.9023 -3.8313 -3.8313 -3.3613 -3.3613 -2.9625 -2.9625 -2.8746 -2.8746 -2.5479 -2.5479 -2.4668 -2.4668 -2.4439 -2.4439 -2.3558 -2.3558 -2.1910 -2.1910 -2.1418 -2.1418 -2.0249 -2.0249 -1.7542 -1.7542 -1.5959 -1.5959 -1.4872 -1.4872 -1.3808 -1.3808 -1.3582 -1.3582 -1.3075 -1.3075 -1.2812 -1.2812 -1.1655 -1.1655 0.0946 0.0946 0.7320 0.7320 1.4647 1.4647 6.0232 6.0232 6.2694 6.2694 6.4289 6.4289 6.6939 6.6939 7.0657 7.0657 7.3911 7.3911 8.5171 8.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1878 ( 8052 PWs) bands (ev): -21.6766 -21.6765 -21.6011 -21.6009 -21.0849 -21.0845 -21.0101 -21.0098 -20.9656 -20.9655 -20.9353 -20.9352 -20.8099 -20.8097 -20.7877 -20.7876 -7.3617 -7.3602 -7.1745 -7.1725 -5.3450 -5.3416 -4.7213 -4.7167 -4.2544 -4.2519 -4.0485 -4.0452 -3.5417 -3.5388 -3.3537 -3.3536 -2.8741 -2.8733 -2.8376 -2.8331 -2.6264 -2.6247 -2.6018 -2.5881 -2.5308 -2.5263 -2.4818 -2.4737 -2.0712 -2.0655 -1.9317 -1.9270 -1.8880 -1.8862 -1.8033 -1.7930 -1.6682 -1.6654 -1.5493 -1.5458 -1.4985 -1.4898 -1.4886 -1.4817 -1.3196 -1.3110 -1.2831 -1.2802 -0.7579 -0.7560 -0.2201 -0.2130 0.9876 0.9974 1.3253 1.3324 5.9976 6.0585 6.0774 6.1617 6.5847 6.6332 6.6814 6.7107 7.2984 7.3010 7.7090 7.7405 8.0874 8.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1815-0.0000 ( 8064 PWs) bands (ev): -21.6603 -21.6601 -21.5099 -21.5095 -21.1979 -21.1977 -21.0911 -21.0902 -20.9628 -20.9627 -20.8596 -20.8590 -20.8268 -20.8262 -20.7733 -20.7726 -7.2859 -7.2850 -6.8714 -6.8703 -5.8904 -5.8890 -4.8649 -4.8638 -4.1804 -4.1743 -3.8466 -3.8418 -3.5304 -3.5262 -3.3258 -3.3222 -2.9932 -2.9710 -2.7916 -2.7865 -2.7354 -2.7258 -2.5301 -2.5236 -2.4603 -2.4492 -2.2955 -2.2786 -2.2348 -2.2300 -2.2076 -2.2059 -1.8260 -1.8188 -1.7455 -1.7373 -1.7202 -1.7128 -1.6054 -1.6041 -1.4459 -1.4442 -1.4303 -1.4220 -1.3210 -1.3162 -1.2517 -1.2471 -0.7872 -0.7783 0.2242 0.2284 0.7188 0.7250 1.3144 1.3146 5.6355 5.6824 6.3380 6.3492 6.3864 6.4189 6.7586 6.8372 7.4584 7.5230 7.6240 7.6659 8.3799 8.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1815 0.1878 ( 8069 PWs) bands (ev): -21.6302 -21.6299 -21.5576 -21.5572 -21.1600 -21.1595 -21.1093 -21.1085 -20.9443 -20.9442 -20.8964 -20.8960 -20.8031 -20.8028 -20.7807 -20.7803 -7.2150 -7.2132 -7.0226 -7.0203 -5.6148 -5.6113 -5.1279 -5.1240 -4.0891 -4.0827 -3.8755 -3.8708 -3.5441 -3.5398 -3.3610 -3.3578 -2.8943 -2.8738 -2.7619 -2.7585 -2.7377 -2.7303 -2.6295 -2.6105 -2.5288 -2.5112 -2.4393 -2.4197 -2.1412 -2.1349 -2.0325 -2.0273 -1.9023 -1.8900 -1.8286 -1.8258 -1.6662 -1.6564 -1.5224 -1.5157 -1.4815 -1.4664 -1.3916 -1.3820 -1.3605 -1.3554 -1.3223 -1.3112 -0.5361 -0.5309 -0.0723 -0.0650 0.9401 0.9516 1.2068 1.2135 5.7575 5.8086 6.0950 6.1431 6.5428 6.5813 6.7564 6.8397 7.5340 7.5749 7.7696 7.8080 7.9865 8.0300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3631-0.0000 ( 8096 PWs) bands (ev): -21.5293 -21.5290 -21.3950 -21.3943 -21.3534 -21.3531 -21.2428 -21.2418 -20.9346 -20.9343 -20.8963 -20.8957 -20.7796 -20.7789 -20.7663 -20.7655 -6.8956 -6.8946 -6.3967 -6.3949 -6.3816 -6.3811 -5.6840 -5.6833 -3.9635 -3.9547 -3.8782 -3.8703 -3.2783 -3.2782 -3.2250 -3.2211 -3.0131 -2.9936 -2.9219 -2.9054 -2.7743 -2.7649 -2.7070 -2.7007 -2.3733 -2.3670 -2.2621 -2.2604 -2.2570 -2.2458 -2.0376 -2.0277 -2.0159 -2.0143 -1.7504 -1.7426 -1.6842 -1.6820 -1.6429 -1.6299 -1.5527 -1.5504 -1.5304 -1.5127 -1.3371 -1.3335 -1.2575 -1.2515 -0.0930 -0.0853 0.5140 0.5237 0.5412 0.5466 0.9229 0.9236 5.5348 5.5882 5.9020 5.9445 6.6843 6.6849 7.0626 7.1141 7.5639 7.5823 8.0801 8.1595 8.3478 8.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3631 0.1878 ( 8074 PWs) bands (ev): -21.5051 -21.5047 -21.4453 -21.4447 -21.3140 -21.3135 -21.2658 -21.2651 -20.9142 -20.9140 -20.8925 -20.8922 -20.7845 -20.7842 -20.7752 -20.7750 -6.8358 -6.8343 -6.6611 -6.6590 -6.0704 -6.0682 -5.7964 -5.7945 -3.8893 -3.8823 -3.8214 -3.8184 -3.4225 -3.4206 -3.3566 -3.3528 -2.9440 -2.9287 -2.8794 -2.8761 -2.7342 -2.7300 -2.6920 -2.6823 -2.3916 -2.3838 -2.3624 -2.3493 -2.1572 -2.1535 -2.0682 -2.0647 -1.9946 -1.9873 -1.8773 -1.8709 -1.7321 -1.7287 -1.6805 -1.6737 -1.4510 -1.4495 -1.3940 -1.3883 -1.3119 -1.3103 -1.2557 -1.2502 0.0206 0.0261 0.2813 0.2896 0.7083 0.7206 0.8574 0.8624 5.7286 5.7675 6.1177 6.1425 6.2769 6.2831 6.6910 6.7157 7.7507 7.8067 8.0676 8.0897 8.4676 8.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8066 PWs) bands (ev): -21.6896 -21.6896 -21.5629 -21.5629 -21.1181 -21.1179 -20.9999 -20.9993 -20.9714 -20.9708 -20.9033 -20.9031 -20.8351 -20.8346 -20.7872 -20.7869 -7.4197 -7.4192 -7.0992 -7.0983 -5.5720 -5.5716 -4.4904 -4.4901 -4.3220 -4.3157 -4.0363 -4.0225 -3.7373 -3.7256 -3.3921 -3.3894 -3.0424 -3.0367 -2.9231 -2.9222 -2.7126 -2.6961 -2.4769 -2.4695 -2.4321 -2.4310 -2.3975 -2.3837 -2.1867 -2.1866 -2.1084 -2.1043 -1.7719 -1.7665 -1.7209 -1.7109 -1.6084 -1.5955 -1.5250 -1.5086 -1.4598 -1.4526 -1.4438 -1.4367 -1.2362 -1.2360 -1.1963 -1.1938 -0.8719 -0.8717 0.1562 0.1587 0.8344 0.8353 1.3710 1.3715 5.9174 6.0377 6.3066 6.4110 6.5468 6.5820 6.6392 6.6831 7.1568 7.1696 7.5071 7.5415 8.3781 8.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1878 ( 8074 PWs) bands (ev): -21.6628 -21.6626 -21.6007 -21.6005 -21.0798 -21.0793 -21.0209 -21.0205 -20.9613 -20.9611 -20.9323 -20.9318 -20.8153 -20.8151 -20.7944 -20.7941 -7.3594 -7.3581 -7.2049 -7.2032 -5.3239 -5.3209 -4.8214 -4.8167 -4.2369 -4.2305 -4.0275 -4.0241 -3.6931 -3.6905 -3.4633 -3.4608 -2.9996 -2.9948 -2.9289 -2.9262 -2.6176 -2.6062 -2.5565 -2.5483 -2.4837 -2.4768 -2.4380 -2.4285 -2.0504 -2.0379 -2.0226 -2.0066 -1.8613 -1.8513 -1.7698 -1.7569 -1.6213 -1.6161 -1.5767 -1.5764 -1.4764 -1.4659 -1.3856 -1.3687 -1.3215 -1.3160 -1.2352 -1.2329 -0.5569 -0.5526 -0.0885 -0.0816 1.0172 1.0267 1.2725 1.2792 6.0184 6.0997 6.2652 6.3200 6.4831 6.5450 6.6681 6.7212 7.3064 7.3306 7.6263 7.6529 8.0178 8.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1815-0.0000 ( 8087 PWs) bands (ev): -21.6425 -21.6423 -21.5203 -21.5199 -21.1839 -21.1836 -21.0981 -21.0972 -20.9553 -20.9552 -20.8563 -20.8554 -20.8393 -20.8383 -20.7818 -20.7813 -7.2738 -7.2727 -6.9400 -6.9384 -5.8213 -5.8200 -5.0067 -5.0049 -4.1722 -4.1653 -3.9079 -3.8987 -3.5972 -3.5889 -3.3790 -3.3784 -3.0736 -3.0586 -2.8999 -2.8928 -2.7692 -2.7639 -2.5517 -2.5419 -2.4739 -2.4582 -2.3079 -2.2970 -2.1467 -2.1356 -2.0747 -2.0685 -1.7488 -1.7476 -1.7341 -1.7143 -1.6866 -1.6727 -1.5902 -1.5834 -1.4742 -1.4672 -1.4136 -1.4002 -1.3247 -1.3180 -1.2029 -1.1936 -0.5838 -0.5784 0.2779 0.2839 0.8114 0.8172 1.2675 1.2683 5.7010 5.7393 6.3159 6.3366 6.5092 6.5409 6.8709 6.9144 7.3464 7.3767 7.5414 7.5888 7.9687 8.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1815 0.1878 ( 8087 PWs) bands (ev): -21.6169 -21.6166 -21.5571 -21.5567 -21.1563 -21.1558 -21.1150 -21.1143 -20.9363 -20.9361 -20.8926 -20.8923 -20.8126 -20.8123 -20.7900 -20.7897 -7.2118 -7.2102 -7.0525 -7.0505 -5.6094 -5.6065 -5.2181 -5.2145 -4.0722 -4.0648 -3.8647 -3.8618 -3.6585 -3.6564 -3.4681 -3.4643 -3.0157 -3.0020 -2.9228 -2.9166 -2.7060 -2.6969 -2.6201 -2.6110 -2.4700 -2.4586 -2.3810 -2.3705 -2.0743 -2.0702 -1.9660 -1.9636 -1.9252 -1.9182 -1.7682 -1.7622 -1.6224 -1.6198 -1.5412 -1.5356 -1.4399 -1.4308 -1.3863 -1.3796 -1.3549 -1.3504 -1.2724 -1.2646 -0.3543 -0.3498 0.0514 0.0586 0.9702 0.9806 1.1829 1.1888 5.8747 5.9218 6.2381 6.2992 6.5580 6.6114 6.7539 6.8112 7.1560 7.1687 7.3936 7.4166 8.2513 8.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3631-0.0000 ( 8095 PWs) bands (ev): -21.5138 -21.5134 -21.4050 -21.4043 -21.3405 -21.3401 -21.2512 -21.2503 -20.9219 -20.9216 -20.8849 -20.8844 -20.7957 -20.7951 -20.7794 -20.7787 -6.8844 -6.8834 -6.5377 -6.5347 -6.2744 -6.2722 -5.7705 -5.7694 -3.9783 -3.9706 -3.9098 -3.9018 -3.4146 -3.4109 -3.3343 -3.3331 -3.1260 -3.1171 -3.0276 -3.0216 -2.7389 -2.7338 -2.6630 -2.6549 -2.3285 -2.3137 -2.1953 -2.1878 -2.1439 -2.1349 -2.0200 -2.0142 -1.9361 -1.9309 -1.7449 -1.7432 -1.6358 -1.6266 -1.6204 -1.6104 -1.5340 -1.5180 -1.4910 -1.4862 -1.3374 -1.3370 -1.2518 -1.2450 0.0461 0.0521 0.5272 0.5351 0.6680 0.6740 0.9421 0.9437 5.6928 5.7370 6.0735 6.1212 6.4120 6.4352 6.7768 6.8089 7.4249 7.5042 7.9599 7.9651 8.0788 8.1627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3631 0.1878 ( 8088 PWs) bands (ev): -21.4929 -21.4925 -21.4425 -21.4419 -21.3112 -21.3106 -21.2704 -21.2697 -20.9043 -20.9042 -20.8838 -20.8835 -20.7984 -20.7981 -20.7882 -20.7879 -6.8245 -6.8230 -6.6703 -6.6683 -6.1117 -6.1098 -5.8809 -5.8790 -3.8891 -3.8827 -3.8318 -3.8275 -3.5063 -3.5031 -3.4460 -3.4425 -3.0429 -3.0313 -2.9796 -2.9746 -2.7821 -2.7738 -2.7660 -2.7597 -2.3132 -2.3021 -2.2548 -2.2442 -2.0693 -2.0619 -2.0130 -2.0095 -1.9278 -1.9226 -1.8068 -1.8030 -1.6924 -1.6875 -1.6507 -1.6442 -1.4343 -1.4325 -1.4042 -1.3979 -1.3240 -1.3197 -1.2675 -1.2604 0.1585 0.1630 0.3854 0.3936 0.7602 0.7712 0.8862 0.8907 5.8697 5.9083 6.1700 6.2075 6.3478 6.3653 6.5711 6.6017 7.4188 7.4737 7.6097 7.6365 8.0961 8.1525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 8086 PWs) bands (ev): -21.6441 -21.6440 -21.5953 -21.5952 -21.0686 -21.0681 -21.0219 -21.0212 -20.9673 -20.9664 -20.9428 -20.9422 -20.8196 -20.8189 -20.8017 -20.8011 -7.3608 -7.3599 -7.2378 -7.2366 -5.3330 -5.3324 -4.9420 -4.9416 -4.2734 -4.2616 -4.1785 -4.1640 -3.6330 -3.6216 -3.5078 -3.4996 -3.1289 -3.1231 -3.0990 -3.0950 -2.6735 -2.6591 -2.5608 -2.5538 -2.4534 -2.4523 -2.4433 -2.4364 -1.9953 -1.9778 -1.9766 -1.9711 -1.7655 -1.7526 -1.7201 -1.7032 -1.5896 -1.5836 -1.5670 -1.5508 -1.5318 -1.5278 -1.5138 -1.5103 -1.1561 -1.1530 -1.1343 -1.1325 -0.2316 -0.2274 0.1619 0.1671 1.0096 1.0105 1.1706 1.1708 5.9040 6.0098 6.0353 6.1181 6.9333 6.9788 6.9921 7.0495 7.5372 7.5963 7.7869 7.8000 7.9206 7.9849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1878 ( 8090 PWs) bands (ev): -21.6321 -21.6321 -21.6077 -21.6077 -21.0650 -21.0646 -21.0431 -21.0429 -20.9489 -20.9487 -20.9347 -20.9344 -20.8193 -20.8190 -20.8092 -20.8089 -7.3356 -7.3348 -7.2747 -7.2739 -5.2295 -5.2282 -5.0380 -5.0360 -4.1764 -4.1661 -4.0681 -4.0598 -3.7964 -3.7886 -3.6705 -3.6629 -3.1113 -3.1086 -3.0959 -3.0941 -2.5614 -2.5476 -2.5140 -2.5053 -2.4350 -2.4287 -2.4228 -2.4162 -2.0142 -2.0089 -1.9810 -1.9714 -1.8958 -1.8934 -1.8687 -1.8569 -1.5611 -1.5556 -1.5518 -1.5487 -1.4118 -1.4077 -1.3665 -1.3632 -1.2402 -1.2369 -1.1986 -1.1965 -0.0961 -0.0923 0.1012 0.1050 1.0560 1.0616 1.1414 1.1451 6.0435 6.0934 6.1636 6.1876 6.6371 6.6563 6.7805 6.8097 7.5755 7.6382 7.7336 7.7971 7.9393 7.9863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1815-0.0000 ( 8097 PWs) bands (ev): -21.5989 -21.5986 -21.5519 -21.5515 -21.1514 -21.1509 -21.1191 -21.1183 -20.9297 -20.9295 -20.8878 -20.8874 -20.8278 -20.8275 -20.8031 -20.8028 -7.2149 -7.2134 -7.0881 -7.0863 -5.6229 -5.6216 -5.3204 -5.3187 -4.1348 -4.1259 -4.0431 -4.0327 -3.5969 -3.5882 -3.5038 -3.4986 -3.1861 -3.1789 -3.1426 -3.1417 -2.6697 -2.6656 -2.5858 -2.5828 -2.3687 -2.3584 -2.3162 -2.3040 -2.0794 -2.0670 -1.9961 -1.9899 -1.7465 -1.7442 -1.7062 -1.7018 -1.6611 -1.6527 -1.5452 -1.5363 -1.4851 -1.4715 -1.4603 -1.4464 -1.2228 -1.2141 -1.1774 -1.1684 -0.0683 -0.0645 0.2770 0.2843 0.9838 0.9872 1.1380 1.1385 5.9102 5.9163 6.2104 6.2491 6.5803 6.5987 6.8242 6.8398 7.1501 7.2358 7.6606 7.6769 7.9743 8.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1815 0.1878 ( 8101 PWs) bands (ev): -21.5874 -21.5871 -21.5639 -21.5636 -21.1455 -21.1449 -21.1295 -21.1288 -20.9148 -20.9145 -20.8933 -20.8929 -20.8241 -20.8239 -20.8109 -20.8108 -7.1857 -7.1844 -7.1225 -7.1212 -5.5544 -5.5529 -5.4063 -5.4041 -4.0201 -4.0110 -3.9193 -3.9096 -3.7442 -3.7348 -3.6415 -3.6346 -3.1296 -3.1204 -3.1049 -3.0992 -2.6963 -2.6854 -2.6680 -2.6595 -2.3616 -2.3525 -2.3333 -2.3257 -1.9828 -1.9767 -1.9422 -1.9388 -1.8590 -1.8537 -1.7684 -1.7612 -1.6187 -1.6104 -1.5833 -1.5784 -1.3940 -1.3859 -1.3724 -1.3664 -1.2745 -1.2648 -1.2409 -1.2312 0.0536 0.0573 0.2285 0.2343 1.0184 1.0237 1.1001 1.1032 6.0814 6.1089 6.2929 6.3308 6.5280 6.5688 6.6050 6.6664 7.1030 7.1324 7.4223 7.4436 7.9491 7.9779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3631-0.0000 ( 8111 PWs) bands (ev): -21.4757 -21.4752 -21.4340 -21.4334 -21.3092 -21.3086 -21.2752 -21.2744 -20.8867 -20.8866 -20.8575 -20.8570 -20.8336 -20.8331 -20.8123 -20.8120 -6.8282 -6.8267 -6.7023 -6.7000 -6.1472 -6.1454 -5.9643 -5.9628 -3.9901 -3.9857 -3.9649 -3.9595 -3.5314 -3.5276 -3.4939 -3.4923 -3.2490 -3.2449 -3.2213 -3.2204 -2.6382 -2.6347 -2.6085 -2.6070 -2.2366 -2.2216 -2.1546 -2.1501 -2.0939 -2.0812 -2.0308 -2.0165 -1.8349 -1.8323 -1.7579 -1.7578 -1.5863 -1.5798 -1.5682 -1.5613 -1.4591 -1.4449 -1.3779 -1.3698 -1.3500 -1.3394 -1.2669 -1.2572 0.3603 0.3618 0.5409 0.5462 0.8634 0.8670 0.9570 0.9582 5.7212 5.7282 5.9751 5.9835 6.5475 6.5520 6.8402 6.8798 7.0993 7.1150 7.5868 7.6219 8.0235 8.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3631 0.1878 ( 8108 PWs) bands (ev): -21.4660 -21.4655 -21.4453 -21.4447 -21.3005 -21.2999 -21.2837 -21.2830 -20.8770 -20.8769 -20.8616 -20.8613 -20.8306 -20.8303 -20.8192 -20.8189 -6.7793 -6.7779 -6.7104 -6.7088 -6.1449 -6.1441 -6.0491 -6.0477 -3.8734 -3.8691 -3.8467 -3.8414 -3.6262 -3.6217 -3.5928 -3.5903 -3.1410 -3.1339 -3.1206 -3.1170 -2.8294 -2.8237 -2.8199 -2.8131 -2.1951 -2.1855 -2.1582 -2.1494 -1.9974 -1.9930 -1.9560 -1.9513 -1.8171 -1.8156 -1.7340 -1.7292 -1.6537 -1.6459 -1.6143 -1.6092 -1.3998 -1.3898 -1.3617 -1.3610 -1.3529 -1.3473 -1.2985 -1.2883 0.4422 0.4442 0.5418 0.5468 0.8570 0.8616 0.9142 0.9167 5.9469 5.9670 6.1449 6.1619 6.4297 6.4639 6.5933 6.6477 7.1021 7.1247 7.3785 7.3981 7.7385 7.7755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7593 ev ! total energy = -437.32748615 Ry Harris-Foulkes estimate = -437.32748615 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -264.13797773 Ry hartree contribution = 169.94297212 Ry xc contribution = -102.89997144 Ry ewald contribution = -240.23250909 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GeF2.save init_run : 4.37s CPU 2.38s WALL ( 1 calls) electrons : 114.53s CPU 66.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.81s CPU 2.04s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 100.60s CPU 58.91s WALL ( 9 calls) sum_band : 13.18s CPU 7.11s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.08s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.08s WALL ( 10 calls) newd : 0.31s CPU 0.16s WALL ( 10 calls) mix_rho : 0.14s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.08s WALL ( 342 calls) cegterg : 99.55s CPU 58.38s WALL ( 162 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.31s WALL ( 162 calls) addusdens : 0.15s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 63.25s CPU 35.65s WALL ( 657 calls) s_psi : 2.31s CPU 1.27s WALL ( 657 calls) g_psi : 0.06s CPU 0.04s WALL ( 477 calls) cdiaghg : 27.33s CPU 17.60s WALL ( 639 calls) cegterg:over : 4.26s CPU 2.41s WALL ( 477 calls) cegterg:upda : 2.53s CPU 1.39s WALL ( 477 calls) cegterg:last : 0.57s CPU 0.45s WALL ( 162 calls) cdiaghg:chol : 1.07s CPU 0.69s WALL ( 639 calls) cdiaghg:inve : 0.75s CPU 0.46s WALL ( 639 calls) cdiaghg:para : 1.62s CPU 1.10s WALL ( 1278 calls) Called by h_psi: h_psi:vloc : 57.00s CPU 32.33s WALL ( 657 calls) h_psi:vnl : 6.15s CPU 3.27s WALL ( 657 calls) add_vuspsi : 3.11s CPU 1.58s WALL ( 657 calls) General routines calbec : 4.08s CPU 2.25s WALL ( 819 calls) fft : 0.58s CPU 0.29s WALL ( 294 calls) ffts : 0.10s CPU 0.05s WALL ( 76 calls) fftw : 65.53s CPU 36.88s WALL ( 185548 calls) interpolate : 0.23s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 49.56s CPU 27.71s WALL ( 185918 calls) PWSCF : 2m 4.04s CPU 1m16.21s WALL This run was terminated on: 20:56:46 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=