Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:33 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 26 7 2340 819 127 Max 55 27 8 2343 835 132 Sum 1951 971 285 84287 29833 4689 bravais-lattice index = 14 lattice parameter (alat) = 8.4055 a.u. unit-cell volume = 843.3640 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 8.405501 celldm(2)= 1.056655 celldm(3)= 1.343975 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 1.056655 0.000000 ) a(3) = ( 0.000000 0.000000 1.343975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.946383 -0.000000 ) b(3) = ( 0.000000 0.000000 0.744062 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5283273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5283273 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5283273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5283273 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1860154), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3720308), wk = 0.0100000 k( 4) = ( 0.0000000 0.1892766 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1892766 0.1860154), wk = 0.0400000 k( 6) = ( 0.0000000 0.1892766 -0.3720308), wk = 0.0200000 k( 7) = ( 0.0000000 0.3785532 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3785532 0.1860154), wk = 0.0400000 k( 9) = ( 0.0000000 0.3785532 -0.3720308), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1860154), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3720308), wk = 0.0200000 k( 13) = ( 0.2000000 0.1892766 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1892766 0.1860154), wk = 0.0800000 k( 15) = ( 0.2000000 0.1892766 -0.3720308), wk = 0.0400000 k( 16) = ( 0.2000000 0.3785532 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3785532 0.1860154), wk = 0.0800000 k( 18) = ( 0.2000000 0.3785532 -0.3720308), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1860154), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3720308), wk = 0.0200000 k( 22) = ( 0.4000000 0.1892766 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1892766 0.1860154), wk = 0.0800000 k( 24) = ( 0.4000000 0.1892766 -0.3720308), wk = 0.0400000 k( 25) = ( 0.4000000 0.3785532 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3785532 0.1860154), wk = 0.0800000 k( 27) = ( 0.4000000 0.3785532 -0.3720308), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 84287 G-vectors FFT dimensions: ( 50, 54, 72) Smooth grid: 29833 G-vectors FFT dimensions: ( 36, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 224, 76) NL pseudopotentials 0.38 Mb ( 112, 224) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 1198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 224, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.52 Mb ( 224, 2, 76) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 63.99934, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 17.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 7.0 secs total energy = -197.17079527 Ry Harris-Foulkes estimate = -197.64007470 Ry estimated scf accuracy < 0.89070525 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -197.29381889 Ry Harris-Foulkes estimate = -197.33198329 Ry estimated scf accuracy < 0.06574292 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.9 total cpu time spent up to now is 16.3 secs total energy = -197.30054885 Ry Harris-Foulkes estimate = -197.33370845 Ry estimated scf accuracy < 0.07044178 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.6 total cpu time spent up to now is 20.6 secs total energy = -197.31681965 Ry Harris-Foulkes estimate = -197.31869178 Ry estimated scf accuracy < 0.00503405 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 3.6 total cpu time spent up to now is 25.0 secs total energy = -197.31776323 Ry Harris-Foulkes estimate = -197.31776026 Ry estimated scf accuracy < 0.00004372 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-08, avg # of iterations = 3.4 total cpu time spent up to now is 29.9 secs total energy = -197.31777801 Ry Harris-Foulkes estimate = -197.31777899 Ry estimated scf accuracy < 0.00000320 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-09, avg # of iterations = 2.4 total cpu time spent up to now is 34.4 secs total energy = -197.31777883 Ry Harris-Foulkes estimate = -197.31777881 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 2.3 total cpu time spent up to now is 38.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3745 PWs) bands (ev): -12.0334 -12.0334 -9.5836 -9.5836 -7.9366 -7.9366 -7.4731 -7.4731 -6.0863 -6.0863 -5.6404 -5.6404 -4.7060 -4.7060 -4.4780 -4.4780 -3.7688 -3.7688 -3.6274 -3.6274 -2.8102 -2.8102 -2.6282 -2.6282 -1.8640 -1.8640 -1.1644 -1.1644 -0.6602 -0.6602 0.9817 0.9817 1.1642 1.1642 1.6567 1.6567 1.8487 1.8487 1.9830 1.9830 3.0182 3.0182 3.0862 3.0862 3.6480 3.6480 3.8365 3.8365 4.4236 4.4236 5.7171 5.7171 5.9400 5.9400 6.7789 6.7789 7.2188 7.2188 7.3310 7.3310 7.5815 7.5815 8.5540 8.5540 8.5927 8.5927 8.7513 8.7513 9.9643 9.9643 10.8653 10.8653 13.2087 13.2087 13.2602 13.2602 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 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 0.1860 ( 3737 PWs) bands (ev): -12.0128 -12.0128 -9.6429 -9.6429 -7.9227 -7.9227 -7.4592 -7.4592 -6.0911 -6.0911 -5.6771 -5.6771 -4.6870 -4.6870 -4.4900 -4.4900 -3.7591 -3.7591 -3.6659 -3.6659 -2.6719 -2.6719 -2.5936 -2.5936 -1.8852 -1.8852 -1.1651 -1.1651 -0.6558 -0.6558 0.9588 0.9588 1.1638 1.1638 1.7971 1.7971 1.8698 1.8698 2.1029 2.1029 3.0669 3.0669 3.1269 3.1269 3.1506 3.1506 3.8990 3.8990 4.4805 4.4805 5.4188 5.4188 5.6432 5.6432 6.7927 6.7927 7.2094 7.2094 7.6612 7.6612 7.9127 7.9127 8.1728 8.1728 8.6664 8.6664 8.9317 8.9317 9.5328 9.5328 11.6505 11.6505 13.1516 13.1517 13.2779 13.2787 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 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 0.0000-0.3720 ( 3744 PWs) bands (ev): -11.9915 -11.9915 -9.7019 -9.7019 -7.9086 -7.9086 -7.4449 -7.4449 -6.0967 -6.0967 -5.7140 -5.7140 -4.6673 -4.6673 -4.4998 -4.4998 -3.7492 -3.7492 -3.7058 -3.7058 -2.7158 -2.7158 -2.3513 -2.3513 -1.9064 -1.9064 -1.1722 -1.1722 -0.6509 -0.6509 0.9360 0.9360 1.1842 1.1842 1.8871 1.8871 1.9496 1.9496 2.2369 2.2369 2.6234 2.6234 3.0517 3.0517 3.2275 3.2275 3.9616 3.9616 4.5218 4.5218 5.2117 5.2117 5.5747 5.5747 6.7948 6.7948 7.2100 7.2100 7.3970 7.3970 7.8841 7.8841 8.3570 8.3570 8.7365 8.7365 9.0123 9.0123 9.4847 9.4847 12.3463 12.3463 13.1049 13.1049 13.3102 13.3102 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 0.0372 0.0372 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 0.1893-0.0000 ( 3762 PWs) bands (ev): -11.8270 -11.8270 -9.3920 -9.3920 -8.9154 -8.9154 -7.3831 -7.3831 -6.4356 -6.4356 -5.3816 -5.3816 -4.6543 -4.6543 -4.4006 -4.4006 -3.7265 -3.7265 -3.0379 -3.0379 -2.7873 -2.7873 -2.4620 -2.4620 -2.0026 -2.0026 -1.1054 -1.1054 -0.1280 -0.1280 0.2925 0.2925 0.7395 0.7395 1.9330 1.9330 2.1500 2.1500 2.7682 2.7682 3.0641 3.0641 3.5034 3.5034 3.5227 3.5227 3.9459 3.9459 4.1743 4.1743 5.2923 5.2923 5.7729 5.7729 6.5681 6.5681 6.8359 6.8359 7.3819 7.3819 7.4732 7.4732 7.9167 7.9167 8.3669 8.3669 8.5353 8.5353 10.0251 10.0251 10.6844 10.6844 12.8031 12.8031 13.4663 13.4663 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 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1893 0.1860 ( 3737 PWs) bands (ev): -11.8066 -11.8066 -9.4504 -9.4504 -8.8988 -8.8988 -7.3786 -7.3786 -6.4707 -6.4707 -5.4061 -5.4061 -4.6407 -4.6407 -4.3838 -4.3838 -3.7210 -3.7210 -2.9704 -2.9704 -2.8028 -2.8028 -2.5037 -2.5037 -1.8688 -1.8688 -1.1106 -1.1106 -0.1410 -0.1410 0.2776 0.2776 0.9098 0.9098 1.9217 1.9217 2.2585 2.2585 2.7815 2.7815 2.8910 2.8910 3.5063 3.5063 3.5377 3.5377 3.9070 3.9070 4.2032 4.2032 5.0582 5.0582 5.1461 5.1461 6.5703 6.5703 6.8719 6.8719 7.5848 7.5848 7.6596 7.6596 7.9325 7.9325 8.3653 8.3653 8.6367 8.6367 9.8077 9.8077 11.4008 11.4008 12.8530 12.8531 13.4953 13.4953 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 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1893-0.3720 ( 3738 PWs) bands (ev): -11.7855 -11.7855 -9.5085 -9.5085 -8.8817 -8.8817 -7.3749 -7.3749 -6.5045 -6.5045 -5.4313 -5.4313 -4.6269 -4.6269 -4.3663 -4.3663 -3.7140 -3.7140 -2.9237 -2.9237 -2.8196 -2.8196 -2.5457 -2.5457 -1.6827 -1.6827 -1.1150 -1.1150 -0.1668 -0.1668 0.2558 0.2558 1.1059 1.1059 1.9257 1.9257 2.3768 2.3768 2.5952 2.5952 2.7945 2.7945 3.5007 3.5007 3.5622 3.5622 3.8647 3.8647 4.2301 4.2301 4.7503 4.7503 4.9620 4.9620 6.5713 6.5713 6.9155 6.9155 7.1991 7.1991 7.8591 7.8591 8.2367 8.2367 8.3711 8.3711 8.5870 8.5870 9.8645 9.8645 12.0147 12.0147 12.9584 12.9584 13.5355 13.5360 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 0.9963 0.9963 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3786-0.0000 ( 3776 PWs) bands (ev): -11.2134 -11.2134 -10.2150 -10.2150 -8.8271 -8.8271 -7.9471 -7.9471 -6.5299 -6.5299 -5.6946 -5.6946 -4.6619 -4.6619 -3.9211 -3.9211 -3.8487 -3.8487 -3.0852 -3.0852 -2.0664 -2.0664 -2.0247 -2.0247 -1.5497 -1.5497 -0.6404 -0.6404 -0.1976 -0.1976 -0.0370 -0.0370 1.3778 1.3778 1.4449 1.4449 2.0426 2.0426 2.6354 2.6354 3.3114 3.3114 3.5279 3.5279 3.5380 3.5380 4.0510 4.0510 4.8876 4.8876 5.2717 5.2717 5.9044 5.9044 6.0583 6.0583 6.0721 6.0721 6.7417 6.7417 7.4553 7.4553 7.4695 7.4695 7.8424 7.8424 7.9107 7.9107 10.0997 10.0997 10.3145 10.3145 13.0388 13.0388 13.9856 14.1049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3786 0.1860 ( 3748 PWs) bands (ev): -11.1935 -11.1935 -10.1963 -10.1963 -8.8823 -8.8823 -7.9937 -7.9937 -6.5208 -6.5208 -5.6821 -5.6821 -4.6918 -4.6918 -3.9030 -3.9030 -3.8641 -3.8641 -3.0700 -3.0700 -2.0676 -2.0676 -2.0613 -2.0613 -1.3365 -1.3365 -0.4895 -0.4895 -0.1702 -0.1702 -0.0446 -0.0446 1.3716 1.3716 1.3968 1.3968 2.0483 2.0483 2.6938 2.6938 3.2967 3.2967 3.4804 3.4804 3.5628 3.5628 4.0394 4.0394 4.8222 4.8222 5.1027 5.1027 5.2733 5.2733 6.0612 6.0612 6.0669 6.0669 6.2415 6.2415 7.4060 7.4060 7.5237 7.5237 8.2513 8.2513 8.3748 8.3748 10.2572 10.2572 10.8377 10.8377 13.0344 13.0344 13.8932 13.8933 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 0.9892 0.9892 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3786-0.3720 ( 3740 PWs) bands (ev): -11.1730 -11.1730 -10.1769 -10.1769 -8.9374 -8.9374 -8.0406 -8.0406 -6.5108 -6.5108 -5.6692 -5.6692 -4.7223 -4.7223 -3.8840 -3.8840 -3.8821 -3.8821 -3.0544 -3.0544 -2.0984 -2.0984 -2.0695 -2.0695 -1.0862 -1.0862 -0.3925 -0.3925 -0.0774 -0.0774 -0.0394 -0.0394 1.2853 1.2853 1.3899 1.3899 2.0535 2.0535 2.7396 2.7396 3.2834 3.2834 3.4029 3.4029 3.5996 3.5996 4.0235 4.0235 4.5357 4.5357 4.7280 4.7280 5.2746 5.2746 5.8662 5.8662 6.0665 6.0665 6.0840 6.0840 7.6386 7.6386 7.7085 7.7085 8.2616 8.2616 8.3299 8.3299 10.5726 10.5726 11.3532 11.3532 13.0912 13.0912 13.8522 13.8524 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 0.9773 0.9773 0.2213 0.2213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 3739 PWs) bands (ev): -11.8017 -11.8017 -9.3691 -9.3691 -8.5359 -8.5359 -7.7217 -7.7217 -6.5630 -6.5630 -5.4463 -5.4463 -4.8509 -4.8509 -4.7776 -4.7776 -3.6037 -3.6037 -2.8941 -2.8941 -2.6814 -2.6814 -2.6199 -2.6199 -1.9780 -1.9780 -1.2055 -1.2055 0.3072 0.3072 0.3532 0.3532 1.3009 1.3009 1.8340 1.8340 1.8959 1.8959 2.4972 2.4972 3.1301 3.1301 3.6374 3.6374 3.7686 3.7686 3.8387 3.8387 4.4426 4.4426 5.5695 5.5695 5.6984 5.6984 6.0970 6.0970 6.1746 6.1746 7.7012 7.7012 7.7912 7.7912 8.2087 8.2087 8.5570 8.5570 8.7572 8.7572 10.1318 10.1318 10.7827 10.7827 12.5005 12.5005 13.1646 13.1646 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 0.9995 0.9995 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 0.1860 ( 3733 PWs) bands (ev): -11.7814 -11.7814 -9.4275 -9.4275 -8.5190 -8.5190 -7.7081 -7.7081 -6.5953 -6.5953 -5.4822 -5.4822 -4.8431 -4.8431 -4.7682 -4.7682 -3.6233 -3.6233 -2.8943 -2.8943 -2.6451 -2.6451 -2.4892 -2.4892 -1.9656 -1.9656 -1.2404 -1.2404 0.3351 0.3351 0.3680 0.3680 1.4315 1.4315 1.8157 1.8157 2.0400 2.0400 2.3764 2.3764 3.2085 3.2085 3.5011 3.5011 3.6231 3.6231 3.8969 3.8969 4.4805 4.4805 5.4770 5.4770 5.6312 5.6312 5.6513 5.6513 6.1198 6.1198 7.4844 7.4844 8.0958 8.0958 8.1697 8.1697 8.7181 8.7181 8.9650 8.9650 9.7719 9.7719 11.5009 11.5009 12.5197 12.5197 13.1798 13.1798 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 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 = 0.2000-0.0000-0.3720 ( 3748 PWs) bands (ev): -11.7602 -11.7602 -9.4856 -9.4856 -8.5016 -8.5016 -7.6941 -7.6941 -6.6283 -6.6283 -5.5182 -5.5182 -4.8331 -4.8331 -4.7591 -4.7591 -3.6451 -3.6451 -2.8929 -2.8929 -2.6704 -2.6704 -2.2811 -2.2811 -1.9551 -1.9551 -1.2756 -1.2756 0.3589 0.3589 0.4100 0.4100 1.5931 1.5931 1.7892 1.7892 2.1455 2.1455 2.1969 2.1969 3.2681 3.2681 3.2758 3.2758 3.6073 3.6073 3.9561 3.9561 4.5153 4.5153 5.2831 5.2831 5.5807 5.5807 5.5970 5.5970 6.1146 6.1146 7.0904 7.0904 7.6002 7.6002 8.7141 8.7141 9.0995 9.0995 9.1767 9.1767 9.4306 9.4306 12.1531 12.1531 12.5389 12.5389 13.1286 13.1287 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 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 0.1893-0.0000 ( 3743 PWs) bands (ev): -11.5961 -11.5961 -9.1804 -9.1804 -8.7015 -8.7015 -8.3597 -8.3597 -6.3395 -6.3395 -6.1638 -6.1638 -5.5536 -5.5536 -3.9617 -3.9617 -3.3778 -3.3778 -3.0839 -3.0839 -2.2203 -2.2203 -2.1290 -2.1290 -1.0677 -1.0677 -0.8679 -0.8679 -0.2227 -0.2227 0.8160 0.8160 1.1884 1.1884 1.4393 1.4393 1.4587 1.4587 2.7543 2.7543 3.3232 3.3232 3.6338 3.6338 3.7111 3.7111 4.1336 4.1336 4.2885 4.2885 5.1994 5.1994 5.3891 5.3891 5.9489 5.9489 6.0886 6.0886 7.4802 7.4802 7.8731 7.8731 7.9585 7.9585 8.1060 8.1060 8.6364 8.6364 10.0424 10.0424 10.5725 10.5725 12.3759 12.3759 13.0314 13.0315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1893 0.1860 ( 3748 PWs) bands (ev): -11.5759 -11.5759 -9.2378 -9.2378 -8.6855 -8.6855 -8.3441 -8.3441 -6.3824 -6.3824 -6.2038 -6.2038 -5.5407 -5.5407 -3.9610 -3.9610 -3.3724 -3.3724 -3.0731 -3.0731 -2.2370 -2.2370 -1.9389 -1.9389 -1.0987 -1.0987 -0.8615 -0.8615 -0.2087 -0.2087 0.9193 0.9193 1.2423 1.2423 1.4248 1.4248 1.5939 1.5939 2.6219 2.6219 3.3369 3.3369 3.6431 3.6431 3.7104 3.7104 4.0761 4.0761 4.3029 4.3029 5.0583 5.0583 5.3392 5.3392 5.3938 5.3938 5.9803 5.9803 7.4102 7.4102 7.6135 7.6135 7.9975 7.9975 8.5425 8.5425 8.8347 8.8347 9.9041 9.9041 11.2660 11.2660 12.4278 12.4278 13.0629 13.0630 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 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 0.1893-0.3720 ( 3726 PWs) bands (ev): -11.5549 -11.5549 -9.2948 -9.2948 -8.6690 -8.6690 -8.3281 -8.3281 -6.4250 -6.4250 -6.2440 -6.2440 -5.5275 -5.5275 -3.9616 -3.9616 -3.3699 -3.3699 -3.0625 -3.0625 -2.2544 -2.2544 -1.7178 -1.7178 -1.1300 -1.1300 -0.8594 -0.8594 -0.1963 -0.1963 0.9800 0.9800 1.3664 1.3664 1.4224 1.4224 1.7426 1.7426 2.3787 2.3787 3.3692 3.3692 3.6475 3.6475 3.7092 3.7092 3.9975 3.9975 4.3136 4.3136 4.8518 4.8518 5.0673 5.0673 5.3978 5.3978 5.9695 5.9695 7.0968 7.0968 7.2378 7.2378 8.3255 8.3255 8.7027 8.7027 9.0428 9.0428 9.9404 9.9404 11.8572 11.8573 12.5357 12.5357 13.0287 13.0288 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 0.2813 0.2813 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 0.3786-0.0000 ( 3749 PWs) bands (ev): -10.9847 -10.9847 -9.9912 -9.9912 -8.6334 -8.6334 -8.0274 -8.0274 -7.3081 -7.3081 -6.7045 -6.7045 -5.5610 -5.5610 -4.7042 -4.7042 -2.5038 -2.5038 -1.7882 -1.7882 -1.7697 -1.7697 -1.4544 -1.4544 -0.7968 -0.7968 -0.2609 -0.2609 0.0597 0.0597 0.6470 0.6470 1.0050 1.0050 1.6637 1.6637 1.7164 1.7164 2.1048 2.1048 2.7942 2.7942 3.2599 3.2599 3.3924 3.3924 3.8662 3.8662 4.7935 4.7935 4.9162 4.9162 5.1668 5.1668 5.5169 5.5169 6.2800 6.2800 7.0059 7.0059 7.4711 7.4711 7.7122 7.7122 8.0328 8.0328 8.3470 8.3470 9.9764 9.9764 10.1856 10.1856 12.8069 12.8069 13.6218 13.6218 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 0.0750 0.0750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3786 0.1860 ( 3744 PWs) bands (ev): -10.9651 -10.9651 -9.9728 -9.9728 -8.6864 -8.6864 -8.0415 -8.0415 -7.3285 -7.3285 -6.6913 -6.6913 -5.6011 -5.6011 -4.7371 -4.7371 -2.4890 -2.4890 -1.7781 -1.7781 -1.7300 -1.7300 -1.2728 -1.2728 -0.7802 -0.7802 -0.1081 -0.1081 0.0796 0.0796 0.6257 0.6257 0.9967 0.9967 1.6649 1.6649 1.7400 1.7400 2.1926 2.1926 2.7816 2.7816 3.2223 3.2223 3.4061 3.4061 3.8468 3.8468 4.5921 4.5921 4.9182 4.9182 5.1643 5.1643 5.3574 5.3574 5.6578 5.6578 6.5254 6.5254 7.2962 7.2962 7.5297 7.5297 8.6018 8.6018 8.7453 8.7453 10.2277 10.2277 10.7709 10.7709 12.8378 12.8378 13.6356 13.6357 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 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 0.3786-0.3720 ( 3734 PWs) bands (ev): -10.9448 -10.9448 -9.9538 -9.9538 -8.7393 -8.7393 -8.0586 -8.0586 -7.3453 -7.3453 -6.6775 -6.6775 -5.6413 -5.6413 -4.7706 -4.7706 -2.4738 -2.4738 -1.7671 -1.7671 -1.7035 -1.7035 -1.0700 -1.0700 -0.7557 -0.7557 0.0748 0.0748 0.0999 0.0999 0.6076 0.6076 0.9677 0.9677 1.6679 1.6679 1.7533 1.7533 2.2906 2.2906 2.7703 2.7703 3.1630 3.1630 3.4264 3.4264 3.8192 3.8192 4.2845 4.2845 4.9162 4.9162 5.0623 5.0623 5.1701 5.1701 5.4587 5.4587 6.2445 6.2445 7.0857 7.0857 7.5087 7.5087 8.7921 8.7921 8.9483 8.9483 10.5964 10.5964 11.3203 11.3203 12.9150 12.9150 13.6360 13.6360 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 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 ( 3733 PWs) bands (ev): -11.1128 -11.1128 -9.9916 -9.9916 -8.7349 -8.7349 -7.7259 -7.7259 -7.0857 -7.0857 -6.0637 -6.0637 -4.8950 -4.8950 -4.5338 -4.5338 -3.6603 -3.6603 -3.2277 -3.2277 -2.9232 -2.9232 -2.5361 -2.5361 -0.5732 -0.5732 -0.4218 -0.4218 0.0867 0.0867 1.1768 1.1768 2.2279 2.2279 2.3698 2.3698 2.6567 2.6567 2.8505 2.8505 2.9259 2.9259 3.2220 3.2220 3.6071 3.6071 3.6898 3.6898 3.8592 3.8592 4.0072 4.0072 5.1592 5.1592 5.4986 5.4986 6.7225 6.7225 7.4084 7.4084 8.0348 8.0348 8.3967 8.3967 9.0528 9.0528 9.2426 9.2426 9.8696 9.8696 10.2445 10.2445 12.2215 12.2215 12.3934 12.3934 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 0.0021 0.0021 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 0.1860 ( 3736 PWs) bands (ev): -11.0930 -11.0930 -9.9727 -9.9727 -8.7903 -8.7903 -7.7752 -7.7752 -7.0727 -7.0727 -6.0517 -6.0517 -4.9268 -4.9268 -4.5259 -4.5259 -3.6796 -3.6796 -3.2109 -3.2109 -2.9413 -2.9413 -2.4525 -2.4525 -0.5249 -0.5249 -0.3157 -0.3157 0.2303 0.2303 1.1542 1.1542 2.2869 2.2869 2.3717 2.3717 2.7243 2.7243 2.7547 2.7547 2.7735 2.7735 3.3211 3.3211 3.6391 3.6391 3.6863 3.6863 3.8051 3.8051 4.0239 4.0239 5.1568 5.1568 5.4608 5.4608 6.0296 6.0296 6.6750 6.6750 8.5959 8.5959 8.8469 8.8469 8.8752 8.8752 9.0379 9.0379 9.9399 9.9399 10.8719 10.8719 12.2333 12.2333 12.4014 12.4015 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 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 0.0000 0.0000 k = 0.4000-0.0000-0.3720 ( 3706 PWs) bands (ev): -11.0724 -11.0724 -9.9532 -9.9532 -8.8455 -8.8455 -7.8246 -7.8246 -7.0592 -7.0592 -6.0394 -6.0394 -4.9586 -4.9586 -4.5183 -4.5183 -3.6971 -3.6971 -3.1931 -3.1931 -2.9631 -2.9631 -2.3786 -2.3786 -0.4848 -0.4848 -0.1617 -0.1617 0.4158 0.4158 1.1310 1.1310 2.3334 2.3334 2.3768 2.3768 2.4752 2.4752 2.6556 2.6556 2.8443 2.8443 3.4261 3.4261 3.6529 3.6529 3.6853 3.6853 3.7502 3.7502 4.0368 4.0368 5.2011 5.2011 5.4672 5.4672 5.6370 5.6370 6.2049 6.2049 8.1638 8.1638 8.8507 8.8507 9.1286 9.1286 9.3049 9.3049 10.1170 10.1170 11.3728 11.3728 12.2406 12.2406 12.3604 12.3604 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 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 0.1893-0.0000 ( 3735 PWs) bands (ev): -10.9096 -10.9096 -9.7943 -9.7943 -8.5666 -8.5666 -8.1346 -8.1346 -7.3567 -7.3567 -6.8908 -6.8908 -5.7643 -5.7643 -4.8367 -4.8367 -3.0628 -3.0628 -2.0976 -2.0976 -1.8884 -1.8884 -1.8467 -1.8467 -0.4158 -0.4158 0.2187 0.2187 0.3581 0.3581 1.0911 1.0911 1.6190 1.6190 1.8669 1.8669 2.1871 2.1871 2.5261 2.5261 2.8406 2.8406 3.4174 3.4174 3.4913 3.4913 3.7964 3.7964 4.0898 4.0898 4.3580 4.3580 4.4169 4.4169 4.9075 4.9075 6.6392 6.6392 7.2915 7.2915 7.7602 7.7602 7.8987 7.8987 9.0512 9.0512 9.1688 9.1688 9.6470 9.6470 10.1428 10.1428 12.1856 12.1856 12.4561 12.4561 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 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 0.1893 0.1860 ( 3725 PWs) bands (ev): -10.8899 -10.8899 -9.7758 -9.7758 -8.6195 -8.6195 -8.1298 -8.1298 -7.3955 -7.3955 -6.8778 -6.8778 -5.8053 -5.8053 -4.8700 -4.8700 -3.0465 -3.0465 -2.0830 -2.0830 -1.8794 -1.8794 -1.7043 -1.7043 -0.3706 -0.3706 0.2674 0.2674 0.4794 0.4794 1.1268 1.1268 1.6989 1.6989 1.8575 1.8575 2.2672 2.2672 2.5335 2.5335 2.8025 2.8025 3.3316 3.3316 3.4799 3.4799 3.7292 3.7292 4.0744 4.0744 4.3659 4.3659 4.4190 4.4190 4.8495 4.8495 5.9078 5.9078 6.5884 6.5884 7.7377 7.7377 8.0341 8.0341 9.2103 9.2103 9.3535 9.3535 9.9238 9.9238 10.7724 10.7724 12.2084 12.2084 12.4838 12.4838 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 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 0.1893-0.3720 ( 3728 PWs) bands (ev): -10.8696 -10.8696 -9.7566 -9.7566 -8.6724 -8.6724 -8.1264 -8.1264 -7.4324 -7.4324 -6.8642 -6.8642 -5.8463 -5.8463 -4.9037 -4.9037 -3.0294 -3.0294 -2.0683 -2.0683 -1.8756 -1.8756 -1.5624 -1.5624 -0.3301 -0.3301 0.3536 0.3536 0.6382 0.6382 1.1445 1.1445 1.7997 1.7997 1.8272 1.8272 2.3114 2.3114 2.5340 2.5340 2.7617 2.7617 3.2278 3.2278 3.4628 3.4628 3.6770 3.6770 4.0375 4.0375 4.3689 4.3689 4.4198 4.4198 4.7800 4.7800 5.5243 5.5243 6.1579 6.1579 7.3974 7.3974 7.9080 7.9080 9.3684 9.3684 9.7794 9.7794 10.1232 10.1232 11.2838 11.2838 12.2469 12.2469 12.4483 12.4483 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 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 0.3786-0.0000 ( 3735 PWs) bands (ev): -10.3067 -10.3067 -9.3344 -9.3344 -9.2170 -9.2170 -8.4226 -8.4226 -7.6954 -7.6954 -6.9406 -6.9406 -6.8509 -6.8509 -5.9600 -5.9600 -1.0702 -1.0702 -0.9341 -0.9341 -0.5331 -0.5331 -0.1357 -0.1357 0.1009 0.1009 0.1322 0.1322 0.6180 0.6180 1.0313 1.0313 1.1220 1.1220 1.7343 1.7343 1.9008 1.9008 2.3932 2.3932 2.4926 2.4926 2.5524 2.5524 2.8483 2.8483 3.2870 3.2870 3.4435 3.4435 4.0088 4.0088 4.2803 4.2803 4.3259 4.3259 6.6573 6.6573 7.1247 7.1247 7.1402 7.1402 7.3651 7.3651 9.1105 9.1105 9.1377 9.1377 9.6037 9.6037 9.8678 9.8678 12.7879 12.7879 13.2242 13.2242 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 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 0.3786 0.1860 ( 3749 PWs) bands (ev): -10.2878 -10.2878 -9.3174 -9.3174 -9.2002 -9.2002 -8.4290 -8.4290 -7.7246 -7.7246 -6.9877 -6.9877 -6.8979 -6.8979 -6.0030 -6.0030 -0.9947 -0.9947 -0.7940 -0.7940 -0.4796 -0.4796 -0.0922 -0.0922 0.1235 0.1235 0.2826 0.2826 0.6733 0.6733 1.1231 1.1231 1.1412 1.1412 1.7366 1.7366 1.9191 1.9191 2.3628 2.3628 2.4893 2.4893 2.5502 2.5502 2.8371 2.8371 3.2458 3.2458 3.4328 3.4328 3.9976 3.9976 4.2169 4.2169 4.2891 4.2891 5.9439 5.9439 6.5545 6.5545 6.6018 6.6018 7.0914 7.0914 9.5117 9.5117 9.6327 9.6327 10.0449 10.0449 10.4690 10.4690 12.8250 12.8250 13.2548 13.2548 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 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 0.3786-0.3720 ( 3748 PWs) bands (ev): -10.2682 -10.2682 -9.2999 -9.2999 -9.1828 -9.1828 -8.4383 -8.4383 -7.7502 -7.7502 -7.0345 -7.0345 -6.9448 -6.9448 -6.0461 -6.0461 -0.9550 -0.9550 -0.6009 -0.6009 -0.4374 -0.4374 -0.0515 -0.0515 0.1471 0.1471 0.4448 0.4448 0.7423 0.7423 1.1405 1.1405 1.2485 1.2485 1.7409 1.7409 1.9523 1.9523 2.3280 2.3280 2.4812 2.4812 2.5472 2.5472 2.8288 2.8288 3.1870 3.1870 3.4168 3.4168 3.9816 3.9816 4.1210 4.1210 4.2470 4.2470 5.4827 5.4827 6.1180 6.1180 6.1641 6.1641 6.7612 6.7612 9.7906 9.7906 10.0488 10.0488 10.3938 10.3938 10.9625 10.9625 12.8871 12.8871 13.2521 13.2521 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 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 8.3128 ev ! total energy = -197.31777887 Ry Harris-Foulkes estimate = -197.31777887 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.98759597 Ry hartree contribution = 56.54786256 Ry xc contribution = -73.08853359 Ry ewald contribution = -140.78938862 Ry smearing contrib. (-TS) = -0.00012325 Ry convergence has been achieved in 8 iterations Writing output data file C.save init_run : 1.95s CPU 2.20s WALL ( 1 calls) electrons : 34.86s CPU 36.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.94s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.70s CPU 31.78s WALL ( 8 calls) sum_band : 3.98s CPU 4.04s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.09s CPU 0.10s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 459 calls) cegterg : 29.94s CPU 30.44s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.34s WALL ( 216 calls) addusdens : 0.05s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 18.64s CPU 19.01s WALL ( 841 calls) s_psi : 1.73s CPU 1.79s WALL ( 841 calls) g_psi : 0.05s CPU 0.04s WALL ( 598 calls) cdiaghg : 7.98s CPU 8.05s WALL ( 814 calls) cegterg:over : 1.18s CPU 1.20s WALL ( 598 calls) cegterg:upda : 0.77s CPU 0.78s WALL ( 598 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 216 calls) cdiaghg:chol : 0.44s CPU 0.47s WALL ( 814 calls) cdiaghg:inve : 0.30s CPU 0.31s WALL ( 814 calls) cdiaghg:para : 0.59s CPU 0.56s WALL ( 1628 calls) Called by h_psi: h_psi:vloc : 15.10s CPU 15.45s WALL ( 841 calls) h_psi:vnl : 3.50s CPU 3.50s WALL ( 841 calls) add_vuspsi : 1.56s CPU 1.57s WALL ( 841 calls) General routines calbec : 2.52s CPU 2.54s WALL ( 1057 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 16.61s CPU 17.01s WALL ( 230212 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 6.40s CPU 6.61s WALL ( 230543 calls) PWSCF : 38.81s CPU 43.95s WALL This run was terminated on: 17:12:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=