Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:12:31 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 40 23 7 1732 777 126 Max 41 24 10 1739 800 131 Sum 1473 863 255 62507 28375 4645 bravais-lattice index = 14 lattice parameter (alat) = 6.2569 a.u. unit-cell volume = 798.5819 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 6.256883 celldm(2)= 1.691936 celldm(3)= 1.926910 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 1.691936 0.000000 ) a(3) = ( 0.000000 0.000000 1.926910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.591039 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518966 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8459680 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9634551 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8459680 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9634551 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8459680 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9634551 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8459680 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9634551 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1297414), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2594828), wk = 0.0062500 k( 4) = ( 0.0000000 0.1182078 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1182078 0.1297414), wk = 0.0250000 k( 6) = ( 0.0000000 0.1182078 -0.2594828), wk = 0.0125000 k( 7) = ( 0.0000000 0.2364156 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2364156 0.1297414), wk = 0.0250000 k( 9) = ( 0.0000000 0.2364156 -0.2594828), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1297414), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2594828), wk = 0.0125000 k( 13) = ( 0.1250000 0.1182078 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1182078 0.1297414), wk = 0.0500000 k( 15) = ( 0.1250000 0.1182078 -0.2594828), wk = 0.0250000 k( 16) = ( 0.1250000 0.2364156 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2364156 0.1297414), wk = 0.0500000 k( 18) = ( 0.1250000 0.2364156 -0.2594828), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1297414), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2594828), wk = 0.0125000 k( 22) = ( 0.2500000 0.1182078 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1182078 0.1297414), wk = 0.0500000 k( 24) = ( 0.2500000 0.1182078 -0.2594828), wk = 0.0250000 k( 25) = ( 0.2500000 0.2364156 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2364156 0.1297414), wk = 0.0500000 k( 27) = ( 0.2500000 0.2364156 -0.2594828), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1297414), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2594828), wk = 0.0125000 k( 31) = ( 0.3750000 0.1182078 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1182078 0.1297414), wk = 0.0500000 k( 33) = ( 0.3750000 0.1182078 -0.2594828), wk = 0.0250000 k( 34) = ( 0.3750000 0.2364156 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2364156 0.1297414), wk = 0.0500000 k( 36) = ( 0.3750000 0.2364156 -0.2594828), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1297414), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2594828), wk = 0.0062500 k( 40) = ( -0.5000000 0.1182078 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1182078 0.1297414), wk = 0.0250000 k( 42) = ( -0.5000000 0.1182078 -0.2594828), wk = 0.0125000 k( 43) = ( -0.5000000 0.2364156 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2364156 0.1297414), wk = 0.0250000 k( 45) = ( -0.5000000 0.2364156 -0.2594828), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 62507 G-vectors FFT dimensions: ( 36, 60, 64) Smooth grid: 28375 G-vectors FFT dimensions: ( 25, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 224, 86) NL pseudopotentials 0.46 Mb ( 112, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1737) G-vector shells 0.01 Mb ( 889) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 224, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 71.84934, renormalised to 72.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 29.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 6.0 total cpu time spent up to now is 31.4 secs total energy = -467.93558288 Ry Harris-Foulkes estimate = -468.00545240 Ry estimated scf accuracy < 0.15273363 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 40.0 secs total energy = -467.95997829 Ry Harris-Foulkes estimate = -467.96475436 Ry estimated scf accuracy < 0.00860416 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 6.9 total cpu time spent up to now is 55.4 secs total energy = -467.96195322 Ry Harris-Foulkes estimate = -467.96245627 Ry estimated scf accuracy < 0.00104370 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 4.7 total cpu time spent up to now is 67.6 secs total energy = -467.96219240 Ry Harris-Foulkes estimate = -467.96230873 Ry estimated scf accuracy < 0.00022887 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 76.8 secs total energy = -467.96224572 Ry Harris-Foulkes estimate = -467.96224599 Ry estimated scf accuracy < 0.00000263 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 86.6 secs total energy = -467.96224646 Ry Harris-Foulkes estimate = -467.96224645 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 3.2 total cpu time spent up to now is 96.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3569 PWs) bands (ev): -18.2784 -18.2784 -17.2511 -17.2511 -16.8872 -16.8872 -16.8027 -16.8027 -16.2427 -16.2427 -15.9414 -15.9414 -15.9312 -15.9312 -15.5553 -15.5553 -2.4464 -2.4464 -2.3522 -2.3522 -2.0214 -2.0214 -2.0051 -2.0051 -1.8928 -1.8928 -1.2933 -1.2933 -1.1740 -1.1740 -0.8885 -0.8885 -0.6903 -0.6903 -0.5054 -0.5054 -0.4346 -0.4346 -0.3341 -0.3341 -0.3208 -0.3208 0.4869 0.4869 0.5324 0.5324 0.8037 0.8037 1.0225 1.0225 1.1519 1.1519 1.4198 1.4198 1.6475 1.6475 1.7256 1.7256 1.8490 1.8490 2.0246 2.0246 2.1776 2.1776 13.8022 13.8022 15.1548 15.1548 15.2318 15.2318 16.8969 16.8969 17.0439 17.0439 17.1163 17.1163 17.3133 17.3133 17.8056 17.8056 18.1822 18.1822 18.2418 18.2418 18.5730 18.5730 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 0.4858 0.4858 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 0.1297 ( 3553 PWs) bands (ev): -18.1849 -18.1849 -17.5398 -17.5398 -16.8195 -16.8195 -16.5518 -16.5518 -16.3681 -16.3681 -16.1214 -16.1214 -15.7298 -15.7298 -15.5659 -15.5659 -2.5304 -2.5304 -2.4912 -2.4912 -2.0198 -2.0198 -1.9835 -1.9835 -1.8889 -1.8889 -1.2245 -1.2245 -1.1719 -1.1719 -1.0814 -1.0814 -0.6735 -0.6735 -0.5137 -0.5137 -0.2505 -0.2505 -0.0646 -0.0646 0.0368 0.0368 0.3558 0.3558 0.5296 0.5296 0.5771 0.5771 1.0947 1.0947 1.2299 1.2299 1.3643 1.3643 1.4878 1.4878 1.5929 1.5929 1.9149 1.9149 1.9595 1.9595 2.1757 2.1757 14.0533 14.0533 15.1079 15.1079 15.6361 15.6361 16.5239 16.5239 17.0358 17.0358 17.3411 17.3411 17.5628 17.5628 17.8704 17.8704 17.9838 17.9838 18.0336 18.0336 18.3449 18.3449 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 0.0000-0.2595 ( 3552 PWs) bands (ev): -17.9203 -17.9203 -17.9203 -17.9203 -16.6223 -16.6223 -16.6223 -16.6223 -16.2829 -16.2829 -16.2829 -16.2829 -15.6108 -15.6108 -15.6108 -15.6108 -2.5927 -2.5927 -2.5927 -2.5927 -2.0624 -2.0624 -2.0624 -2.0624 -1.6167 -1.6167 -1.6167 -1.6167 -1.0012 -1.0012 -1.0012 -1.0012 -0.5884 -0.5884 -0.5884 -0.5884 0.0017 0.0017 0.0017 0.0017 0.2978 0.2978 0.2978 0.2978 0.6452 0.6452 0.6452 0.6452 0.9607 0.9607 0.9607 0.9607 1.3205 1.3205 1.3205 1.3205 1.7079 1.7079 1.7079 1.7079 2.1115 2.1115 2.1115 2.1115 14.6649 14.6649 14.6649 14.6649 16.2399 16.2399 16.2399 16.2399 17.2677 17.2677 17.2677 17.2677 17.7403 17.7403 17.7403 17.7403 18.0096 18.0096 18.0096 18.0096 18.2791 18.2791 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 0.1182-0.0000 ( 3553 PWs) bands (ev): -18.1939 -18.1939 -17.2025 -17.2025 -17.1466 -17.1466 -16.8235 -16.8235 -16.1867 -16.1867 -16.0437 -16.0437 -15.8045 -15.8045 -15.4778 -15.4778 -2.4269 -2.4269 -2.3977 -2.3977 -2.0913 -2.0913 -1.9563 -1.9563 -1.9096 -1.9096 -1.3263 -1.3263 -0.9851 -0.9851 -0.8739 -0.8739 -0.8111 -0.8111 -0.6322 -0.6322 -0.4140 -0.4140 -0.3320 -0.3320 -0.1801 -0.1801 0.3050 0.3050 0.7215 0.7215 0.7834 0.7834 1.1103 1.1103 1.1583 1.1583 1.3437 1.3437 1.6241 1.6241 1.7495 1.7495 1.9023 1.9023 2.0321 2.0321 2.0601 2.0601 13.9426 13.9426 15.2832 15.2832 15.5226 15.5226 15.7305 15.7305 16.5153 16.5153 17.6913 17.6913 17.9152 17.9152 18.0399 18.0399 18.2829 18.2829 18.4004 18.4004 18.6425 18.6429 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 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 0.1182 0.1297 ( 3549 PWs) bands (ev): -18.1023 -18.1023 -17.4751 -17.4751 -17.0796 -17.0796 -16.7350 -16.7350 -16.2421 -16.2421 -16.0119 -16.0119 -15.7211 -15.7211 -15.5029 -15.5029 -2.6267 -2.6267 -2.4107 -2.4107 -2.1863 -2.1863 -1.8296 -1.8296 -1.6798 -1.6798 -1.6448 -1.6448 -1.1428 -1.1428 -0.8129 -0.8129 -0.6170 -0.6170 -0.5221 -0.5221 -0.2957 -0.2957 -0.2582 -0.2582 -0.0027 -0.0027 0.4405 0.4405 0.5646 0.5646 0.7996 0.7996 0.9318 0.9318 1.2217 1.2217 1.3422 1.3422 1.5298 1.5298 1.6269 1.6269 1.8685 1.8685 2.0235 2.0235 2.0814 2.0814 14.1605 14.1605 15.1721 15.1721 15.8762 15.8762 15.9107 15.9107 16.8220 16.8220 17.2159 17.2159 17.7315 17.7315 17.9732 17.9732 17.9965 17.9965 18.3370 18.3370 18.5585 18.5585 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 0.9957 0.9957 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 0.1182-0.2595 ( 3566 PWs) bands (ev): -17.8438 -17.8438 -17.8438 -17.8438 -16.8956 -16.8956 -16.8956 -16.8956 -16.1067 -16.1067 -16.1067 -16.1067 -15.5846 -15.5846 -15.5846 -15.5846 -2.6391 -2.6391 -2.6391 -2.6391 -2.0297 -2.0297 -2.0297 -2.0297 -1.5373 -1.5373 -1.5373 -1.5373 -1.1728 -1.1728 -1.1728 -1.1728 -0.4067 -0.4067 -0.4067 -0.4067 -0.1628 -0.1628 -0.1628 -0.1628 0.4159 0.4159 0.4159 0.4159 0.6536 0.6536 0.6536 0.6536 0.8772 0.8772 0.8772 0.8772 1.4225 1.4225 1.4225 1.4225 1.6677 1.6677 1.6677 1.6677 2.0858 2.0858 2.0858 2.0858 14.7034 14.7034 14.7034 14.7034 16.2420 16.2420 16.2420 16.2420 17.1582 17.1582 17.1582 17.1582 17.7148 17.7148 17.7149 17.7149 17.9694 17.9694 17.9694 17.9694 18.1921 18.1921 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 0.2364-0.0000 ( 3558 PWs) bands (ev): -17.9501 -17.9501 -17.5784 -17.5784 -17.0666 -17.0666 -16.9132 -16.9132 -16.1892 -16.1892 -16.1672 -16.1672 -15.5589 -15.5589 -15.4385 -15.4385 -2.4216 -2.4216 -2.4063 -2.4063 -2.1703 -2.1703 -2.1286 -2.1286 -1.6390 -1.6390 -1.2365 -1.2365 -1.1210 -1.1210 -1.0551 -1.0551 -0.7627 -0.7627 -0.6741 -0.6741 -0.5024 -0.5024 -0.1807 -0.1807 0.0842 0.0842 0.4083 0.4083 0.6989 0.6989 0.7777 0.7777 0.7892 0.7892 1.2266 1.2266 1.4705 1.4705 1.6318 1.6318 1.7141 1.7141 1.8186 1.8186 1.9938 1.9938 2.0936 2.0936 14.2568 14.2568 14.7766 14.7766 15.7133 15.7133 16.0775 16.0775 16.4186 16.4186 17.1592 17.1592 17.6044 17.6044 18.1871 18.1871 18.5136 18.5136 18.5319 18.5320 18.7918 18.7919 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 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 0.2364 0.1297 ( 3535 PWs) bands (ev): -17.8638 -17.8638 -17.5005 -17.5005 -17.2916 -17.2916 -17.0238 -17.0238 -16.1196 -16.1196 -16.0234 -16.0234 -15.5631 -15.5631 -15.4661 -15.4661 -2.5781 -2.5781 -2.4116 -2.4116 -2.3266 -2.3266 -2.1146 -2.1146 -1.5465 -1.5465 -1.2314 -1.2314 -1.1359 -1.1359 -0.8916 -0.8916 -0.7372 -0.7372 -0.6183 -0.6183 -0.3547 -0.3547 -0.1553 -0.1553 0.0890 0.0890 0.3039 0.3039 0.6460 0.6460 0.8129 0.8129 0.9670 0.9670 1.1568 1.1568 1.4637 1.4637 1.6320 1.6320 1.6586 1.6586 1.7419 1.7419 1.9611 1.9611 2.0327 2.0327 14.4425 14.4425 14.9513 14.9513 15.6814 15.6814 16.1492 16.1492 16.7001 16.7001 16.9878 16.9878 17.7220 17.7220 18.1826 18.1826 18.2100 18.2100 18.4735 18.4735 18.5194 18.5194 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 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2364-0.2595 ( 3568 PWs) bands (ev): -17.6232 -17.6232 -17.6232 -17.6232 -17.2882 -17.2882 -17.2882 -17.2882 -15.9777 -15.9777 -15.9777 -15.9777 -15.5322 -15.5322 -15.5322 -15.5322 -2.5971 -2.5971 -2.5971 -2.5971 -2.2762 -2.2762 -2.2762 -2.2762 -1.2968 -1.2968 -1.2968 -1.2968 -0.8915 -0.8915 -0.8915 -0.8915 -0.7943 -0.7943 -0.7943 -0.7943 -0.1953 -0.1953 -0.1953 -0.1953 0.3751 0.3751 0.3751 0.3751 0.6852 0.6852 0.6852 0.6852 0.9930 0.9930 0.9930 0.9930 1.5507 1.5507 1.5507 1.5507 1.6417 1.6417 1.6417 1.6417 1.9643 1.9643 1.9643 1.9643 14.9178 14.9178 14.9178 14.9178 15.7457 15.7457 15.7457 15.7457 17.4953 17.4953 17.4953 17.4953 17.6138 17.6138 17.6138 17.6138 18.1357 18.1357 18.1357 18.1357 18.4168 18.4168 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 = 0.1250-0.0000-0.0000 ( 3563 PWs) bands (ev): -18.1854 -18.1854 -17.1893 -17.1893 -16.8436 -16.8436 -16.7584 -16.7584 -16.2468 -16.2468 -15.9708 -15.9708 -15.9413 -15.9413 -15.6602 -15.6602 -2.5363 -2.5363 -2.2758 -2.2758 -2.2678 -2.2678 -2.2496 -2.2496 -1.7504 -1.7504 -1.6185 -1.6185 -1.3494 -1.3494 -0.9782 -0.9782 -0.9103 -0.9103 -0.7484 -0.7484 -0.3718 -0.3718 -0.2388 -0.2388 -0.1216 -0.1216 0.6865 0.6865 0.7341 0.7341 0.8813 0.8813 0.9510 0.9510 1.0187 1.0187 1.5889 1.5889 1.6435 1.6435 1.7854 1.7854 1.8491 1.8491 1.9179 1.9179 2.1545 2.1545 14.2363 14.2363 15.2815 15.2815 15.5838 15.5838 17.0364 17.0364 17.2907 17.2907 17.3548 17.3548 17.4347 17.4347 17.8212 17.8212 17.8445 17.8445 18.4069 18.4069 18.4922 18.4922 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 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 = 0.1250-0.0000 0.1297 ( 3537 PWs) bands (ev): -18.0943 -18.0943 -17.4681 -17.4681 -16.7812 -16.7812 -16.5179 -16.5179 -16.3620 -16.3620 -16.1185 -16.1185 -15.7814 -15.7814 -15.6651 -15.6651 -2.5606 -2.5606 -2.4753 -2.4753 -2.2927 -2.2927 -2.0117 -2.0117 -1.8721 -1.8721 -1.6337 -1.6337 -1.2070 -1.2070 -1.1414 -1.1414 -1.0421 -1.0421 -0.5937 -0.5937 -0.3543 -0.3543 0.0327 0.0327 0.1193 0.1193 0.3994 0.3994 0.7816 0.7816 0.8583 0.8583 0.9879 0.9879 1.2324 1.2324 1.2602 1.2602 1.5018 1.5018 1.7046 1.7046 1.8969 1.8969 1.9904 1.9904 2.1661 2.1661 14.4815 14.4815 15.3486 15.3486 15.8185 15.8185 16.5251 16.5251 17.0702 17.0702 17.4611 17.4611 17.4859 17.4859 17.8746 17.8746 18.1576 18.1576 18.3891 18.3891 18.7179 18.7179 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 = 0.1250-0.0000-0.2595 ( 3548 PWs) bands (ev): -17.8371 -17.8371 -17.8371 -17.8371 -16.5967 -16.5967 -16.5967 -16.5967 -16.2654 -16.2654 -16.2654 -16.2654 -15.6917 -15.6917 -15.6917 -15.6917 -2.5155 -2.5155 -2.5043 -2.5043 -2.3426 -2.3426 -2.3149 -2.3149 -1.6063 -1.6063 -1.4954 -1.4954 -1.2757 -1.2757 -1.2257 -1.2257 -0.9493 -0.9493 -0.9334 -0.9334 0.0769 0.0769 0.1031 0.1031 0.4974 0.4974 0.5029 0.5029 0.6148 0.6148 0.6456 0.6456 0.9696 0.9696 1.0276 1.0276 1.2803 1.2803 1.2965 1.2965 1.7841 1.7841 1.9101 1.9101 2.0306 2.0306 2.1235 2.1235 15.0632 15.0632 15.0637 15.0637 16.0861 16.0861 16.0877 16.0877 17.4096 17.4096 17.4106 17.4106 17.6590 17.6590 17.6617 17.6617 18.2267 18.2267 18.2283 18.2283 18.8135 18.8156 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 = 0.1250 0.1182-0.0000 ( 3551 PWs) bands (ev): -18.1033 -18.1033 -17.1447 -17.1447 -17.0890 -17.0890 -16.7758 -16.7758 -16.2036 -16.2036 -16.0678 -16.0678 -15.8370 -15.8370 -15.5661 -15.5661 -2.5864 -2.5864 -2.4258 -2.4258 -2.2866 -2.2866 -2.1134 -2.1134 -1.7374 -1.7374 -1.4794 -1.4794 -1.3005 -1.3005 -1.0847 -1.0847 -0.9418 -0.9418 -0.6502 -0.6502 -0.3669 -0.3669 -0.2571 -0.2571 -0.1030 -0.1030 0.4810 0.4810 0.6559 0.6559 0.9008 0.9008 1.0639 1.0639 1.2026 1.2026 1.5336 1.5336 1.5844 1.5844 1.6945 1.6945 1.8285 1.8285 1.9731 1.9731 2.1825 2.1825 14.3645 14.3645 15.4588 15.4588 15.7697 15.7697 15.9346 15.9346 16.7973 16.7973 17.7022 17.7022 17.8092 17.8092 17.8977 17.8977 18.3622 18.3622 18.4412 18.4412 18.5037 18.5037 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 0.9993 0.9993 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 = 0.1250 0.1182 0.1297 ( 3545 PWs) bands (ev): -18.0141 -18.0141 -17.4055 -17.4055 -17.0284 -17.0284 -16.6930 -16.6930 -16.2490 -16.2490 -16.0300 -16.0300 -15.7721 -15.7721 -15.5877 -15.5877 -2.6283 -2.6283 -2.4263 -2.4263 -2.3615 -2.3615 -1.9938 -1.9938 -1.9012 -1.9012 -1.6143 -1.6143 -1.2955 -1.2955 -0.9695 -0.9695 -0.7753 -0.7753 -0.6126 -0.6126 -0.3843 -0.3843 -0.1799 -0.1799 -0.0404 -0.0404 0.4718 0.4718 0.7121 0.7121 0.9533 0.9533 1.0973 1.0973 1.1864 1.1864 1.2855 1.2855 1.5164 1.5164 1.6540 1.6540 1.8779 1.8779 1.9698 1.9698 2.1830 2.1830 14.5740 14.5740 15.4717 15.4717 15.8688 15.8688 16.0383 16.0383 16.9419 16.9419 17.4847 17.4847 17.7213 17.7213 17.8475 17.8475 18.2694 18.2694 18.4257 18.4257 18.7019 18.7019 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 0.0335 0.0335 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 = 0.1250 0.1182-0.2595 ( 3552 PWs) bands (ev): -17.7629 -17.7629 -17.7629 -17.7629 -16.8521 -16.8521 -16.8521 -16.8521 -16.1135 -16.1135 -16.1135 -16.1135 -15.6578 -15.6578 -15.6578 -15.6578 -2.5870 -2.5870 -2.5650 -2.5650 -2.2346 -2.2346 -2.2289 -2.2289 -1.7922 -1.7922 -1.7734 -1.7734 -1.0845 -1.0845 -1.0611 -1.0611 -0.6308 -0.6308 -0.6040 -0.6040 -0.3543 -0.3543 -0.3354 -0.3354 0.4363 0.4363 0.4395 0.4395 0.8204 0.8204 0.8430 0.8430 0.9794 0.9794 1.0379 1.0379 1.2971 1.2971 1.3220 1.3220 1.7382 1.7382 1.8523 1.8523 2.0430 2.0430 2.1236 2.1236 15.0835 15.0835 15.0847 15.0847 16.0651 16.0651 16.0676 16.0676 17.4257 17.4257 17.4270 17.4270 17.7094 17.7094 17.7095 17.7095 18.2155 18.2155 18.2161 18.2161 18.5901 18.5923 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 = 0.1250 0.2364-0.0000 ( 3531 PWs) bands (ev): -17.8668 -17.8668 -17.5077 -17.5077 -17.0082 -17.0082 -16.8590 -16.8590 -16.2133 -16.2133 -16.1949 -16.1949 -15.6117 -15.6117 -15.5117 -15.5117 -2.6055 -2.6055 -2.5571 -2.5571 -2.2755 -2.2755 -2.1398 -2.1398 -1.6333 -1.6333 -1.4541 -1.4541 -1.2631 -1.2631 -1.0716 -1.0716 -0.7312 -0.7312 -0.6146 -0.6146 -0.5724 -0.5724 -0.0870 -0.0870 0.0340 0.0340 0.1993 0.1993 0.5278 0.5278 0.6008 0.6008 1.2585 1.2585 1.3312 1.3312 1.5192 1.5192 1.6464 1.6464 1.6916 1.6916 1.8850 1.8850 1.9524 1.9524 2.0850 2.0850 14.6304 14.6304 15.0830 15.0830 15.8961 15.8961 16.1366 16.1366 16.7482 16.7482 17.3958 17.3958 17.7948 17.7948 17.9077 17.9077 18.0907 18.0907 18.1528 18.1528 18.7644 18.7644 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 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 = 0.1250 0.2364 0.1297 ( 3548 PWs) bands (ev): -17.7831 -17.7831 -17.4326 -17.4326 -17.2279 -17.2279 -16.9696 -16.9696 -16.1434 -16.1434 -16.0565 -16.0565 -15.6165 -15.6165 -15.5361 -15.5361 -2.6401 -2.6401 -2.5132 -2.5132 -2.3610 -2.3610 -2.1891 -2.1891 -1.7788 -1.7788 -1.3566 -1.3566 -1.2533 -1.2533 -0.9555 -0.9555 -0.8725 -0.8725 -0.6246 -0.6246 -0.3512 -0.3512 -0.0407 -0.0407 0.1312 0.1312 0.2449 0.2449 0.4267 0.4267 0.7283 0.7283 1.1452 1.1452 1.3023 1.3023 1.4469 1.4469 1.5823 1.5823 1.7565 1.7565 1.8585 1.8585 1.9085 1.9085 2.0939 2.0939 14.8038 14.8038 15.2376 15.2376 15.9081 15.9081 16.0890 16.0890 16.9183 16.9183 17.2249 17.2249 17.6927 17.6927 17.9875 17.9875 18.0767 18.0767 18.1451 18.1451 18.7968 18.7968 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 0.1638 0.1638 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 = 0.1250 0.2364-0.2595 ( 3552 PWs) bands (ev): -17.5497 -17.5497 -17.5497 -17.5497 -17.2271 -17.2271 -17.2270 -17.2270 -16.0093 -16.0093 -16.0093 -16.0093 -15.5928 -15.5928 -15.5928 -15.5928 -2.6072 -2.6072 -2.5911 -2.5911 -2.3273 -2.3273 -2.3079 -2.3079 -1.6582 -1.6582 -1.6498 -1.6498 -1.1213 -1.1213 -1.1167 -1.1167 -0.5979 -0.5979 -0.5764 -0.5764 -0.1616 -0.1616 -0.1411 -0.1411 0.2401 0.2401 0.2593 0.2593 0.5502 0.5502 0.5749 0.5749 1.1858 1.1858 1.2508 1.2508 1.3734 1.3734 1.4395 1.4395 1.7693 1.7693 1.8283 1.8283 1.9905 1.9905 2.0461 2.0461 15.2516 15.2516 15.2535 15.2535 15.8140 15.8140 15.8167 15.8167 17.4054 17.4054 17.4069 17.4069 17.6957 17.6957 17.7005 17.7005 18.0707 18.0707 18.0708 18.0708 18.7850 18.7859 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 = 0.2500-0.0000-0.0000 ( 3543 PWs) bands (ev): -17.9170 -17.9170 -17.0170 -17.0170 -16.7254 -16.7254 -16.6462 -16.6462 -16.2700 -16.2700 -16.0639 -16.0639 -15.9796 -15.9796 -15.9488 -15.9488 -2.8591 -2.8591 -2.7623 -2.7623 -2.2921 -2.2921 -2.2147 -2.2147 -2.1415 -2.1415 -1.8773 -1.8773 -1.6960 -1.6960 -1.5470 -1.5470 -1.0548 -1.0548 -0.7122 -0.7122 -0.2731 -0.2731 -0.0306 -0.0306 0.2214 0.2214 0.5583 0.5583 0.6236 0.6236 1.1447 1.1447 1.2046 1.2046 1.2218 1.2218 1.3979 1.3979 1.4945 1.4945 1.6447 1.6447 1.7750 1.7750 2.1232 2.1232 2.2064 2.2064 15.3042 15.3042 15.4085 15.4085 16.0952 16.0952 16.3775 16.3775 17.4809 17.4809 17.7459 17.7459 18.2477 18.2477 18.3789 18.3789 18.4546 18.4546 18.6413 18.6413 18.8502 18.8502 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 = 0.2500-0.0000 0.1297 ( 3545 PWs) bands (ev): -17.8341 -17.8341 -17.2672 -17.2672 -16.6801 -16.6801 -16.4309 -16.4309 -16.3559 -16.3559 -16.1248 -16.1248 -15.9423 -15.9423 -15.9303 -15.9303 -2.8929 -2.8929 -2.5715 -2.5715 -2.4360 -2.4360 -2.2507 -2.2507 -2.1007 -2.1007 -1.9084 -1.9084 -1.6954 -1.6954 -1.3065 -1.3065 -1.2289 -1.2289 -0.8329 -0.8329 -0.3162 -0.3162 0.2053 0.2053 0.3426 0.3426 0.4362 0.4362 0.5148 0.5148 0.9369 0.9369 1.0123 1.0123 1.3106 1.3106 1.4361 1.4361 1.4837 1.4837 1.8076 1.8076 1.9564 1.9564 2.0809 2.0809 2.1454 2.1454 15.4897 15.4897 15.6231 15.6231 16.0945 16.0945 16.3191 16.3191 17.3030 17.3030 17.6294 17.6294 18.2557 18.2557 18.3046 18.3046 18.6787 18.6787 18.9573 18.9573 18.9592 18.9592 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 = 0.2500-0.0000-0.2595 ( 3552 PWs) bands (ev): -17.6003 -17.6003 -17.6003 -17.6003 -16.5339 -16.5339 -16.5339 -16.5339 -16.2236 -16.2236 -16.2235 -16.2235 -15.9239 -15.9239 -15.9239 -15.9239 -2.7243 -2.7243 -2.7151 -2.7151 -2.4051 -2.4051 -2.3787 -2.3787 -1.9309 -1.9309 -1.8882 -1.8882 -1.6436 -1.6436 -1.6215 -1.6215 -0.9539 -0.9539 -0.9059 -0.9059 -0.1512 -0.1512 -0.1371 -0.1371 0.4310 0.4310 0.4559 0.4559 0.6798 0.6798 0.6949 0.6949 0.9729 0.9729 1.0164 1.0164 1.6628 1.6628 1.6902 1.6902 1.8650 1.8650 1.9072 1.9072 2.0735 2.0735 2.1089 2.1089 15.8413 15.8413 15.8423 15.8423 16.0723 16.0723 16.0753 16.0753 17.4433 17.4433 17.4437 17.4437 18.3240 18.3240 18.3269 18.3269 18.7568 18.7568 18.7591 18.7591 19.0605 19.0615 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 = 0.2500 0.1182-0.0000 ( 3534 PWs) bands (ev): -17.8426 -17.8426 -16.9905 -16.9905 -16.9229 -16.9229 -16.6497 -16.6497 -16.2613 -16.2613 -16.1699 -16.1699 -15.9402 -15.9402 -15.7887 -15.7887 -2.8902 -2.8902 -2.8130 -2.8130 -2.5555 -2.5555 -1.9889 -1.9889 -1.9014 -1.9014 -1.8298 -1.8298 -1.6554 -1.6554 -1.4170 -1.4170 -1.3586 -1.3586 -0.6678 -0.6678 -0.2287 -0.2287 0.2320 0.2320 0.2492 0.2492 0.3876 0.3876 0.6378 0.6378 0.6675 0.6675 0.9369 0.9369 1.3271 1.3271 1.5123 1.5123 1.6104 1.6104 1.7195 1.7195 1.8368 1.8368 2.1020 2.1020 2.2195 2.2195 15.4547 15.4547 15.4726 15.4726 15.9261 15.9261 16.3195 16.3195 17.4101 17.4101 17.5924 17.5924 18.0865 18.0865 18.1801 18.1801 18.4449 18.4449 18.4567 18.4567 19.2676 19.2686 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 = 0.2500 0.1182 0.1297 ( 3534 PWs) bands (ev): -17.7615 -17.7615 -17.2118 -17.2118 -16.8886 -16.8886 -16.5810 -16.5810 -16.2840 -16.2840 -16.1058 -16.1058 -15.9224 -15.9224 -15.8079 -15.8079 -2.8812 -2.8812 -2.6748 -2.6748 -2.4599 -2.4599 -2.2902 -2.2902 -2.1121 -2.1121 -1.7547 -1.7547 -1.5738 -1.5738 -1.2297 -1.2297 -1.1311 -1.1311 -0.9291 -0.9291 -0.2589 -0.2589 -0.0268 -0.0268 0.2997 0.2997 0.3604 0.3604 0.6015 0.6015 0.8597 0.8597 1.0123 1.0123 1.2393 1.2393 1.4952 1.4952 1.5829 1.5829 1.7885 1.7885 1.9502 1.9502 2.0039 2.0039 2.2388 2.2388 15.6112 15.6112 15.6360 15.6360 15.9356 15.9356 16.2083 16.2083 17.3312 17.3312 17.9497 17.9497 18.0640 18.0640 18.1883 18.1883 18.4300 18.4300 18.7820 18.7820 18.9459 18.9459 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 = 0.2500 0.1182-0.2595 ( 3524 PWs) bands (ev): -17.5338 -17.5338 -17.5337 -17.5337 -16.7371 -16.7371 -16.7371 -16.7371 -16.1459 -16.1459 -16.1458 -16.1458 -15.8634 -15.8634 -15.8634 -15.8634 -2.7152 -2.7152 -2.6972 -2.6972 -2.3730 -2.3730 -2.3706 -2.3706 -2.1332 -2.1332 -2.1225 -2.1225 -1.3636 -1.3636 -1.3491 -1.3491 -0.7155 -0.7155 -0.6789 -0.6789 -0.5043 -0.5043 -0.4795 -0.4795 0.2736 0.2736 0.2833 0.2833 0.7723 0.7723 0.7888 0.7888 1.1628 1.1628 1.2009 1.2009 1.5696 1.5696 1.5796 1.5796 1.8080 1.8080 1.8342 1.8342 2.1537 2.1537 2.1634 2.1634 15.7942 15.7942 15.7957 15.7957 16.0173 16.0173 16.0186 16.0186 17.7341 17.7341 17.7368 17.7368 18.1987 18.1987 18.1997 18.1997 18.5112 18.5112 18.5140 18.5140 18.9590 18.9598 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 = 0.2500 0.2364-0.0000 ( 3541 PWs) bands (ev): -17.6293 -17.6293 -17.3096 -17.3096 -16.8449 -16.8449 -16.7078 -16.7078 -16.2967 -16.2967 -16.2947 -16.2947 -15.7678 -15.7678 -15.7117 -15.7117 -2.9620 -2.9620 -2.8656 -2.8656 -2.5506 -2.5506 -2.1549 -2.1549 -1.8614 -1.8614 -1.8120 -1.8120 -1.3982 -1.3982 -1.2447 -1.2447 -0.9627 -0.9627 -0.6214 -0.6214 -0.2980 -0.2980 -0.2066 -0.2066 -0.0871 -0.0871 0.3002 0.3002 0.6883 0.6883 0.7338 0.7338 1.0073 1.0073 1.4056 1.4056 1.4528 1.4528 1.5997 1.5997 1.7194 1.7194 1.7922 1.7922 2.1317 2.1317 2.2887 2.2887 15.4763 15.4763 15.5347 15.5347 15.9678 15.9678 16.3109 16.3109 17.4882 17.4882 17.6893 17.6893 17.7700 17.7700 17.8230 17.8230 18.4324 18.4324 18.4731 18.4731 18.8327 18.8327 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 = 0.2500 0.2364 0.1297 ( 3540 PWs) bands (ev): -17.5538 -17.5538 -17.2438 -17.2438 -17.0501 -17.0501 -16.8222 -16.8222 -16.2236 -16.2236 -16.1606 -16.1606 -15.7747 -15.7747 -15.7307 -15.7307 -2.8794 -2.8794 -2.7581 -2.7581 -2.5782 -2.5782 -2.3629 -2.3629 -1.8660 -1.8660 -1.5932 -1.5932 -1.4735 -1.4735 -1.2667 -1.2667 -0.9246 -0.9246 -0.8601 -0.8601 -0.5247 -0.5247 -0.1628 -0.1628 0.0818 0.0818 0.4080 0.4080 0.7040 0.7040 0.8632 0.8632 0.9876 0.9876 1.2038 1.2038 1.4443 1.4443 1.5301 1.5301 1.8044 1.8044 1.9079 1.9079 2.1064 2.1064 2.2868 2.2868 15.5494 15.5494 15.6506 15.6506 15.9563 15.9563 16.1899 16.1899 17.4965 17.4965 17.8576 17.8576 17.9323 17.9323 18.1923 18.1923 18.2746 18.2746 18.4138 18.4138 18.8272 18.8272 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 = 0.2500 0.2364-0.2595 ( 3544 PWs) bands (ev): -17.3442 -17.3442 -17.3442 -17.3442 -17.0579 -17.0579 -17.0579 -17.0579 -16.1072 -16.1072 -16.1072 -16.1072 -15.7690 -15.7690 -15.7690 -15.7690 -2.7191 -2.7191 -2.7053 -2.7053 -2.5201 -2.5201 -2.5104 -2.5104 -1.8848 -1.8848 -1.8836 -1.8836 -1.2963 -1.2963 -1.2785 -1.2785 -0.8619 -0.8619 -0.8495 -0.8495 -0.4928 -0.4928 -0.4832 -0.4832 0.3213 0.3213 0.3687 0.3687 0.7156 0.7156 0.7657 0.7657 1.1534 1.1534 1.1610 1.1610 1.4090 1.4090 1.4118 1.4118 1.9375 1.9375 1.9451 1.9451 2.1760 2.1760 2.1824 2.1824 15.6936 15.6936 15.6948 15.6948 16.0078 16.0078 16.0096 16.0096 17.8276 17.8276 17.8282 17.8282 18.0749 18.0749 18.0776 18.0777 18.4928 18.4928 18.4954 18.4954 18.9840 18.9847 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 = 0.3750-0.0000-0.0000 ( 3519 PWs) bands (ev): -17.5073 -17.5073 -16.7718 -16.7718 -16.6156 -16.6156 -16.5652 -16.5652 -16.3414 -16.3414 -16.2530 -16.2530 -16.2228 -16.2228 -16.0625 -16.0625 -3.1930 -3.1930 -2.9226 -2.9226 -2.7370 -2.7370 -2.5003 -2.5003 -2.4150 -2.4150 -2.1898 -2.1898 -1.9770 -1.9770 -1.4060 -1.4060 -0.7403 -0.7403 -0.5183 -0.5183 -0.4275 -0.4275 -0.2975 -0.2975 0.3464 0.3464 0.7257 0.7257 0.7645 0.7645 0.8754 0.8754 1.0950 1.0950 1.1364 1.1364 1.4727 1.4727 1.5469 1.5469 1.6614 1.6614 1.8838 1.8838 2.0552 2.0552 2.3089 2.3089 15.0226 15.0226 15.2387 15.2387 16.8572 16.8572 17.1241 17.1241 17.7490 17.7490 18.2055 18.2055 18.4765 18.4765 19.1280 19.1280 19.2762 19.2762 19.3202 19.3203 19.3365 19.3365 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 0.9458 0.9458 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 = 0.3750-0.0000 0.1297 ( 3525 PWs) bands (ev): -17.4405 -17.4405 -16.9906 -16.9906 -16.5597 -16.5597 -16.4056 -16.4056 -16.3821 -16.3821 -16.2404 -16.2404 -16.2311 -16.2311 -16.0921 -16.0921 -3.1710 -3.1710 -2.8262 -2.8262 -2.7583 -2.7583 -2.6416 -2.6416 -2.3022 -2.3022 -2.0625 -2.0625 -1.8097 -1.8097 -1.2585 -1.2585 -1.0858 -1.0858 -0.8100 -0.8100 -0.5535 -0.5535 0.0392 0.0392 0.2358 0.2358 0.4609 0.4609 0.5607 0.5607 0.7552 0.7552 1.0781 1.0781 1.2400 1.2400 1.5725 1.5725 1.7462 1.7462 1.7994 1.7994 1.9787 1.9787 2.0804 2.0804 2.2708 2.2708 15.3367 15.3367 15.5204 15.5204 16.8010 16.8010 16.9096 16.9096 17.7279 17.7279 18.2039 18.2039 18.5765 18.5765 18.7796 18.7796 19.1170 19.1170 19.1392 19.1393 19.3031 19.3031 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 0.9991 0.9991 0.2711 0.2711 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 = 0.3750-0.0000-0.2595 ( 3532 PWs) bands (ev): -17.2541 -17.2541 -17.2541 -17.2541 -16.4739 -16.4739 -16.4738 -16.4738 -16.2645 -16.2645 -16.2645 -16.2645 -16.1798 -16.1798 -16.1798 -16.1798 -2.9879 -2.9879 -2.9853 -2.9853 -2.7563 -2.7563 -2.7455 -2.7455 -1.8895 -1.8895 -1.8607 -1.8607 -1.7263 -1.7263 -1.7022 -1.7022 -0.8431 -0.8431 -0.8393 -0.8393 -0.6669 -0.6669 -0.6199 -0.6199 0.3560 0.3560 0.3718 0.3718 0.6964 0.6964 0.7416 0.7416 1.0151 1.0151 1.0638 1.0638 1.7398 1.7398 1.7879 1.7879 2.0020 2.0020 2.0056 2.0056 2.1831 2.1831 2.1888 2.1888 15.8064 15.8064 15.8068 15.8068 16.7630 16.7630 16.7673 16.7673 17.8460 17.8460 17.8467 17.8467 18.5076 18.5076 18.5086 18.5086 18.7999 18.7999 18.8043 18.8043 19.2437 19.2449 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 0.9999 0.9999 0.9999 0.9999 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 = 0.3750 0.1182-0.0000 ( 3526 PWs) bands (ev): -17.4467 -17.4467 -16.7855 -16.7855 -16.6816 -16.6816 -16.5899 -16.5899 -16.3675 -16.3675 -16.3393 -16.3393 -16.1204 -16.1204 -16.0139 -16.0139 -3.0805 -3.0805 -3.0528 -3.0528 -2.7950 -2.7950 -2.4976 -2.4976 -2.4454 -2.4454 -2.2357 -2.2357 -1.6988 -1.6988 -1.0987 -1.0987 -0.9878 -0.9878 -0.5308 -0.5308 -0.3201 -0.3201 -0.2908 -0.2908 0.2426 0.2426 0.5926 0.5926 0.6929 0.6929 0.8027 0.8027 0.8997 0.8997 1.2887 1.2887 1.4035 1.4035 1.4696 1.4696 1.7374 1.7374 2.0631 2.0631 2.1069 2.1069 2.2592 2.2592 15.1251 15.1251 15.3384 15.3384 16.5811 16.5811 16.9831 16.9831 17.8531 17.8531 17.9707 17.9707 18.1566 18.1566 18.8884 18.8884 19.1460 19.1460 19.2083 19.2084 19.3455 19.3455 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 0.0017 0.0017 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 = 0.3750 0.1182 0.1297 ( 3531 PWs) bands (ev): -17.3820 -17.3820 -16.9501 -16.9501 -16.7053 -16.7053 -16.4778 -16.4778 -16.3989 -16.3989 -16.2669 -16.2669 -16.1257 -16.1257 -16.0409 -16.0409 -3.0876 -3.0876 -2.9318 -2.9318 -2.7389 -2.7389 -2.6698 -2.6698 -2.3204 -2.3204 -1.9390 -1.9390 -1.7354 -1.7354 -1.2487 -1.2487 -1.0568 -1.0568 -0.7942 -0.7942 -0.5411 -0.5411 -0.0095 -0.0095 0.1165 0.1165 0.4892 0.4892 0.5944 0.5944 0.6696 0.6696 0.9475 0.9475 1.2414 1.2414 1.4970 1.4970 1.7003 1.7003 1.9016 1.9016 2.0487 2.0487 2.1728 2.1728 2.2151 2.2151 15.4107 15.4107 15.5643 15.5643 16.4716 16.4716 16.7378 16.7378 17.8538 17.8538 18.0217 18.0217 18.5103 18.5103 18.8075 18.8075 18.8515 18.8515 19.2518 19.2518 19.3579 19.3580 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 = 0.3750 0.1182-0.2595 ( 3520 PWs) bands (ev): -17.2020 -17.2020 -17.2020 -17.2020 -16.6065 -16.6065 -16.6065 -16.6065 -16.2621 -16.2621 -16.2620 -16.2620 -16.1044 -16.1044 -16.1044 -16.1044 -2.9465 -2.9465 -2.9454 -2.9454 -2.7520 -2.7520 -2.7459 -2.7459 -1.9348 -1.9348 -1.9243 -1.9243 -1.5970 -1.5970 -1.5761 -1.5761 -1.0773 -1.0773 -1.0654 -1.0654 -0.4227 -0.4227 -0.3817 -0.3817 0.2235 0.2235 0.2347 0.2347 0.7124 0.7124 0.7215 0.7215 0.9942 0.9942 1.0368 1.0368 1.7356 1.7356 1.7375 1.7375 2.0657 2.0657 2.0787 2.0787 2.1599 2.1599 2.1863 2.1863 15.7967 15.7967 15.7975 15.7975 16.4684 16.4684 16.4684 16.4684 17.9321 17.9321 17.9324 17.9324 18.7146 18.7146 18.7170 18.7170 18.7951 18.7951 18.7963 18.7963 19.3673 19.3697 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 = 0.3750 0.2364-0.0000 ( 3543 PWs) bands (ev): -17.2755 -17.2755 -17.0264 -17.0264 -16.6217 -16.6217 -16.5232 -16.5232 -16.4854 -16.4854 -16.4365 -16.4365 -16.0093 -16.0093 -15.9758 -15.9758 -3.1546 -3.1546 -3.0690 -3.0690 -2.7644 -2.7644 -2.6294 -2.6294 -2.3184 -2.3184 -1.8422 -1.8422 -1.8127 -1.8127 -0.9981 -0.9981 -0.9825 -0.9825 -0.6228 -0.6228 -0.2122 -0.2122 -0.0881 -0.0881 0.1635 0.1635 0.3362 0.3362 0.5012 0.5012 0.7082 0.7082 1.0370 1.0370 1.1167 1.1167 1.2594 1.2594 1.3432 1.3432 1.8565 1.8565 2.0733 2.0733 2.2699 2.2699 2.3165 2.3165 15.3979 15.3979 15.7323 15.7323 15.9001 15.9001 16.4262 16.4262 17.8615 17.8615 18.2093 18.2093 18.4035 18.4035 18.4374 18.4374 18.7320 18.7320 19.2308 19.2308 19.4355 19.4355 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 = 0.3750 0.2364 0.1297 ( 3537 PWs) bands (ev): -17.2171 -17.2171 -16.9812 -16.9812 -16.8166 -16.8166 -16.6523 -16.6523 -16.3616 -16.3616 -16.3106 -16.3106 -16.0216 -16.0216 -15.9955 -15.9955 -3.0553 -3.0553 -2.9505 -2.9505 -2.7952 -2.7952 -2.6847 -2.6847 -2.0810 -2.0810 -1.8493 -1.8493 -1.7958 -1.7958 -1.1725 -1.1725 -1.1258 -1.1258 -0.6934 -0.6934 -0.5125 -0.5125 -0.1835 -0.1835 0.1396 0.1396 0.3237 0.3237 0.4462 0.4462 0.7364 0.7364 1.1006 1.1006 1.2341 1.2341 1.3452 1.3452 1.4661 1.4661 1.9648 1.9648 2.0766 2.0766 2.2344 2.2344 2.3247 2.3247 15.5325 15.5325 15.7300 15.7300 16.0225 16.0225 16.3644 16.3644 17.8620 17.8620 18.3233 18.3233 18.4367 18.4367 18.6381 18.6381 18.8667 18.8667 19.0724 19.0724 19.2441 19.2441 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 = 0.3750 0.2364-0.2595 ( 3528 PWs) bands (ev): -17.0576 -17.0576 -17.0576 -17.0576 -16.8330 -16.8330 -16.8330 -16.8330 -16.2592 -16.2592 -16.2592 -16.2592 -16.0298 -16.0298 -16.0298 -16.0298 -2.8708 -2.8708 -2.8693 -2.8693 -2.7663 -2.7663 -2.7633 -2.7633 -1.9273 -1.9273 -1.9205 -1.9205 -1.5375 -1.5375 -1.5324 -1.5324 -1.0716 -1.0716 -1.0546 -1.0546 -0.4862 -0.4862 -0.4744 -0.4744 0.2179 0.2179 0.2368 0.2368 0.5441 0.5441 0.5622 0.5622 1.2056 1.2056 1.2200 1.2200 1.5454 1.5454 1.5712 1.5712 2.0965 2.0965 2.1190 2.1190 2.2118 2.2118 2.2423 2.2423 15.6883 15.6883 15.6898 15.6898 16.2153 16.2153 16.2176 16.2176 18.1837 18.1837 18.1841 18.1841 18.8307 18.8307 18.8323 18.8323 18.9556 18.9556 18.9649 18.9649 19.1646 19.1648 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 =-0.5000 0.0000 0.0000 ( 3548 PWs) bands (ev): -17.0189 -17.0189 -17.0189 -17.0189 -16.5149 -16.5149 -16.5149 -16.5149 -16.3993 -16.3993 -16.3993 -16.3993 -16.1896 -16.1896 -16.1896 -16.1896 -3.1519 -3.1519 -3.1519 -3.1519 -2.8243 -2.8243 -2.8243 -2.8243 -2.4829 -2.4829 -2.4829 -2.4829 -1.4606 -1.4606 -1.4606 -1.4606 -0.9153 -0.9153 -0.9153 -0.9153 0.0942 0.0942 0.0942 0.0942 0.2640 0.2640 0.2640 0.2640 0.7882 0.7882 0.7882 0.7882 1.0398 1.0398 1.0398 1.0398 1.5398 1.5398 1.5398 1.5398 1.9069 1.9069 1.9069 1.9069 2.1474 2.1474 2.1474 2.1474 14.9000 14.9000 14.9000 14.9000 17.5948 17.5948 17.5948 17.5948 17.9869 17.9869 17.9869 17.9869 18.7333 18.7333 18.7333 18.7333 19.5763 19.5763 19.5764 19.5767 19.7390 19.7390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1297 ( 3514 PWs) bands (ev): -17.0012 -17.0012 -17.0012 -17.0012 -16.5370 -16.5370 -16.5370 -16.5370 -16.4109 -16.4109 -16.4109 -16.4109 -16.1754 -16.1754 -16.1754 -16.1754 -3.1413 -3.1413 -3.1200 -3.1200 -2.9095 -2.9095 -2.8536 -2.8536 -2.2143 -2.2143 -2.1850 -2.1850 -1.6308 -1.6308 -1.5573 -1.5573 -0.8538 -0.8538 -0.7819 -0.7819 -0.3413 -0.3413 -0.3105 -0.3105 0.1930 0.1930 0.2211 0.2211 0.6725 0.6725 0.7053 0.7053 1.2012 1.2012 1.2210 1.2210 1.5777 1.5777 1.6497 1.6497 1.9271 1.9271 1.9879 1.9879 2.2108 2.2108 2.2196 2.2196 15.2745 15.2745 15.2751 15.2751 17.2174 17.2174 17.2194 17.2194 17.9312 17.9312 17.9315 17.9315 18.9495 18.9495 18.9503 18.9503 19.2594 19.2594 19.2608 19.2608 19.4212 19.4223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2595 ( 3520 PWs) bands (ev): -16.9816 -16.9816 -16.9816 -16.9816 -16.5641 -16.5641 -16.5641 -16.5641 -16.4171 -16.4171 -16.4171 -16.4171 -16.1640 -16.1640 -16.1640 -16.1640 -3.0380 -3.0380 -3.0380 -3.0380 -2.9943 -2.9943 -2.9943 -2.9943 -1.8703 -1.8703 -1.8703 -1.8703 -1.5100 -1.5100 -1.5100 -1.5100 -1.1536 -1.1536 -1.1536 -1.1536 -0.5959 -0.5959 -0.5959 -0.5959 0.3610 0.3610 0.3610 0.3610 0.5335 0.5335 0.5335 0.5335 1.1654 1.1654 1.1654 1.1654 1.8294 1.8294 1.8294 1.8294 1.9112 1.9112 1.9112 1.9112 2.3036 2.3036 2.3036 2.3036 15.8561 15.8561 15.8561 15.8561 16.8175 16.8175 16.8175 16.8175 17.8666 17.8666 17.8666 17.8666 18.5210 18.5210 18.5210 18.5211 19.0751 19.0751 19.0753 19.0755 19.1046 19.1046 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 0.9969 0.9969 0.9969 0.9969 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 =-0.5000 0.1182 0.0000 ( 3532 PWs) bands (ev): -16.9797 -16.9797 -16.9797 -16.9797 -16.5906 -16.5906 -16.5906 -16.5906 -16.3539 -16.3539 -16.3539 -16.3539 -16.2028 -16.2028 -16.2028 -16.2028 -3.0281 -3.0281 -3.0281 -3.0281 -2.9323 -2.9323 -2.9323 -2.9323 -2.5672 -2.5672 -2.5672 -2.5672 -1.2069 -1.2069 -1.2069 -1.2069 -0.6591 -0.6591 -0.6591 -0.6591 -0.4408 -0.4408 -0.4408 -0.4408 0.2512 0.2512 0.2512 0.2512 0.8529 0.8529 0.8529 0.8529 1.1805 1.1805 1.1805 1.1805 1.3634 1.3634 1.3634 1.3634 1.8869 1.8869 1.8869 1.8869 2.2329 2.2329 2.2329 2.2329 15.0241 15.0241 15.0241 15.0241 17.0731 17.0731 17.0731 17.0731 17.9833 17.9833 17.9833 17.9833 18.7137 18.7137 18.7137 18.7137 19.4522 19.4522 19.4522 19.4522 19.8306 19.8306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1182 0.1297 ( 3528 PWs) bands (ev): -16.9637 -16.9637 -16.9637 -16.9637 -16.6012 -16.6012 -16.6012 -16.6012 -16.3711 -16.3711 -16.3711 -16.3711 -16.1934 -16.1934 -16.1934 -16.1934 -3.0382 -3.0382 -3.0196 -3.0196 -2.9555 -2.9555 -2.9174 -2.9174 -2.3017 -2.3017 -2.2842 -2.2842 -1.3982 -1.3982 -1.3614 -1.3614 -0.8980 -0.8980 -0.8694 -0.8694 -0.4234 -0.4234 -0.3376 -0.3376 0.2429 0.2429 0.2473 0.2473 0.5922 0.5922 0.6418 0.6418 1.0870 1.0870 1.1501 1.1501 1.5876 1.5876 1.6392 1.6392 1.9870 1.9870 2.0494 2.0494 2.2173 2.2173 2.2331 2.2331 15.3531 15.3531 15.3532 15.3532 16.8150 16.8150 16.8164 16.8164 17.8610 17.8610 17.8622 17.8622 19.0265 19.0265 19.0285 19.0285 19.2984 19.2984 19.3017 19.3017 19.6161 19.6161 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 0.9974 0.9974 0.9972 0.9972 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 =-0.5000 0.1182-0.2595 ( 3516 PWs) bands (ev): -16.9460 -16.9460 -16.9460 -16.9460 -16.6147 -16.6147 -16.6147 -16.6147 -16.3847 -16.3847 -16.3847 -16.3847 -16.1862 -16.1862 -16.1862 -16.1862 -2.9979 -2.9979 -2.9979 -2.9979 -2.9484 -2.9484 -2.9484 -2.9484 -1.8809 -1.8809 -1.8809 -1.8809 -1.4459 -1.4459 -1.4459 -1.4459 -1.3797 -1.3797 -1.3797 -1.3797 -0.4125 -0.4125 -0.4125 -0.4125 0.3935 0.3935 0.3935 0.3935 0.5232 0.5232 0.5232 0.5232 0.9332 0.9332 0.9332 0.9332 1.8224 1.8224 1.8224 1.8224 2.0991 2.0991 2.0991 2.0991 2.2309 2.2309 2.2309 2.2309 15.8406 15.8406 15.8406 15.8406 16.5073 16.5073 16.5073 16.5073 17.8215 17.8215 17.8215 17.8215 18.5635 18.5635 18.5635 18.5635 19.3759 19.3759 19.3760 19.3760 19.5145 19.5145 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 =-0.5000 0.2364 0.0000 ( 3536 PWs) bands (ev): -16.8730 -16.8730 -16.8730 -16.8730 -16.7294 -16.7294 -16.7294 -16.7294 -16.2923 -16.2923 -16.2923 -16.2923 -16.2394 -16.2394 -16.2394 -16.2394 -3.0451 -3.0451 -3.0451 -3.0451 -3.0079 -3.0079 -3.0079 -3.0079 -2.2650 -2.2650 -2.2650 -2.2650 -1.5298 -1.5298 -1.5298 -1.5298 -0.3808 -0.3808 -0.3808 -0.3808 -0.1538 -0.1538 -0.1538 -0.1538 0.2171 0.2171 0.2171 0.2171 0.3893 0.3893 0.3893 0.3893 1.1454 1.1454 1.1454 1.1454 1.1949 1.1949 1.1949 1.1949 2.0872 2.0872 2.0872 2.0872 2.2627 2.2627 2.2627 2.2627 15.4219 15.4219 15.4219 15.4219 16.1262 16.1262 16.1262 16.1262 18.2868 18.2868 18.2868 18.2868 18.5521 18.5521 18.5521 18.5521 19.6248 19.6248 19.6248 19.6249 19.7921 19.7921 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 =-0.5000 0.2364 0.1297 ( 3530 PWs) bands (ev): -16.8623 -16.8623 -16.8623 -16.8623 -16.7275 -16.7275 -16.7275 -16.7275 -16.3056 -16.3056 -16.3056 -16.3056 -16.2414 -16.2414 -16.2414 -16.2414 -2.9959 -2.9959 -2.9830 -2.9830 -2.9303 -2.9303 -2.9289 -2.9289 -2.1727 -2.1727 -2.1601 -2.1601 -1.6068 -1.6068 -1.5946 -1.5946 -0.7276 -0.7276 -0.6965 -0.6965 -0.1214 -0.1214 -0.1158 -0.1158 0.0370 0.0370 0.1251 0.1251 0.2939 0.2939 0.3066 0.3066 1.1955 1.1955 1.2319 1.2319 1.4564 1.4564 1.4948 1.4948 2.1035 2.1035 2.1267 2.1267 2.2527 2.2527 2.2530 2.2530 15.6045 15.6045 15.6053 15.6053 16.1027 16.1027 16.1028 16.1028 18.1495 18.1495 18.1497 18.1497 18.6709 18.6709 18.6729 18.6729 19.4619 19.4620 19.4660 19.4661 19.7444 19.7445 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 =-0.5000 0.2364-0.2595 ( 3548 PWs) bands (ev): -16.8508 -16.8508 -16.8508 -16.8508 -16.7263 -16.7263 -16.7263 -16.7263 -16.3183 -16.3183 -16.3183 -16.3183 -16.2444 -16.2444 -16.2444 -16.2444 -2.9100 -2.9100 -2.9100 -2.9100 -2.8703 -2.8703 -2.8703 -2.8703 -1.9534 -1.9534 -1.9534 -1.9534 -1.7751 -1.7751 -1.7751 -1.7751 -0.9611 -0.9611 -0.9611 -0.9611 -0.2689 -0.2689 -0.2689 -0.2689 0.0194 0.0194 0.0194 0.0194 0.3064 0.3064 0.3064 0.3064 1.2864 1.2864 1.2864 1.2864 1.6809 1.6809 1.6809 1.6809 2.1472 2.1472 2.1472 2.1472 2.2277 2.2277 2.2277 2.2277 15.8204 15.8204 15.8204 15.8204 16.0349 16.0349 16.0349 16.0349 18.2817 18.2817 18.2817 18.2817 18.8083 18.8083 18.8083 18.8083 19.1962 19.1962 19.1962 19.1962 19.3634 19.3634 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 16.8961 ev ! total energy = -467.96224648 Ry Harris-Foulkes estimate = -467.96224648 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.84034844 Ry hartree contribution = 64.14056895 Ry xc contribution = -92.95734674 Ry ewald contribution = -397.30501226 Ry smearing contrib. (-TS) = -0.00010799 Ry convergence has been achieved in 7 iterations Writing output data file K.save init_run : 3.66s CPU 3.78s WALL ( 1 calls) electrons : 90.51s CPU 92.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.38s CPU 3.46s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 79.99s CPU 81.38s WALL ( 8 calls) sum_band : 9.82s CPU 9.92s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.72s CPU 0.74s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 765 calls) cegterg : 76.88s CPU 77.95s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.26s WALL ( 360 calls) addusdens : 0.18s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 38.02s CPU 38.56s WALL ( 2008 calls) s_psi : 7.15s CPU 7.18s WALL ( 2008 calls) g_psi : 0.09s CPU 0.08s WALL ( 1603 calls) cdiaghg : 28.14s CPU 28.43s WALL ( 1918 calls) cegterg:over : 2.52s CPU 2.68s WALL ( 1603 calls) cegterg:upda : 1.95s CPU 2.01s WALL ( 1603 calls) cegterg:last : 0.59s CPU 0.62s WALL ( 360 calls) cdiaghg:chol : 1.71s CPU 1.66s WALL ( 1918 calls) cdiaghg:inve : 1.14s CPU 1.19s WALL ( 1918 calls) cdiaghg:para : 2.32s CPU 2.21s WALL ( 3836 calls) Called by h_psi: h_psi:vloc : 27.39s CPU 28.01s WALL ( 2008 calls) h_psi:vnl : 10.52s CPU 10.44s WALL ( 2008 calls) add_vuspsi : 6.12s CPU 5.91s WALL ( 2008 calls) General routines calbec : 5.86s CPU 5.99s WALL ( 2368 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 30.08s CPU 30.69s WALL ( 438376 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 12.89s CPU 13.18s WALL ( 438682 calls) PWSCF : 1m37.92s CPU 1m41.39s WALL This run was terminated on: 20:14:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=