Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 45 45 13 1321 1321 204 Max 46 46 15 1326 1326 208 Sum 1649 1649 489 47699 47699 7399 bravais-lattice index = 14 lattice parameter (alat) = 8.0691 a.u. unit-cell volume = 493.3971 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.069130 celldm(2)= 1.000000 celldm(3)= 0.939110 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.939110 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.064838 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1774730), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3549460), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5324190), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1774730), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3549460), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5324190), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1774730), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3549460), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5324190), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1774730), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3549460), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5324190), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1774730), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3549460), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5324190), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1774730), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3549460), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5324190), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1774730), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3549460), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5324190), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1774730), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3549460), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5324190), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1774730), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3549460), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5324190), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1774730), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3549460), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5324190), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 47699 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 344, 52) NL pseudopotentials 0.29 Mb ( 172, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1323) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 344, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.97975, renormalised to 44.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 8.7 secs total energy = -375.32015085 Ry Harris-Foulkes estimate = -376.83060901 Ry estimated scf accuracy < 1.81183357 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 14.8 secs total energy = -371.88331173 Ry Harris-Foulkes estimate = -379.39535998 Ry estimated scf accuracy < 32.54908432 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.3 secs total energy = -376.48372512 Ry Harris-Foulkes estimate = -376.57787447 Ry estimated scf accuracy < 0.44719970 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.5 secs total energy = -376.48749063 Ry Harris-Foulkes estimate = -376.51696185 Ry estimated scf accuracy < 0.19121009 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 1.7 total cpu time spent up to now is 28.5 secs total energy = -376.47081471 Ry Harris-Foulkes estimate = -376.49391289 Ry estimated scf accuracy < 0.08522567 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.6 secs total energy = -376.47543680 Ry Harris-Foulkes estimate = -376.47745455 Ry estimated scf accuracy < 0.01355525 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 2.4 total cpu time spent up to now is 36.7 secs total energy = -376.47395688 Ry Harris-Foulkes estimate = -376.47587162 Ry estimated scf accuracy < 0.00870821 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 1.9 total cpu time spent up to now is 40.8 secs total energy = -376.47358501 Ry Harris-Foulkes estimate = -376.47436562 Ry estimated scf accuracy < 0.00242377 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 2.9 total cpu time spent up to now is 45.3 secs total energy = -376.47372314 Ry Harris-Foulkes estimate = -376.47381454 Ry estimated scf accuracy < 0.00025164 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 3.2 total cpu time spent up to now is 49.9 secs total energy = -376.47375064 Ry Harris-Foulkes estimate = -376.47375777 Ry estimated scf accuracy < 0.00001394 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 54.9 secs total energy = -376.47375474 Ry Harris-Foulkes estimate = -376.47375481 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 3.3 total cpu time spent up to now is 60.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6001 PWs) bands (ev): -63.3693 -63.3693 -35.4802 -35.4802 -34.5448 -34.5448 -34.4631 -34.4631 -23.0990 -23.0990 -17.5141 -17.5141 -16.8465 -16.8465 -16.6886 -16.6886 -6.7516 -6.7516 -6.5018 -6.5018 -6.4682 -6.4682 0.4084 0.4084 0.6279 0.6279 0.6405 0.6405 1.8681 1.8681 1.8811 1.8811 2.1896 2.1896 2.1996 2.1996 2.2574 2.2574 2.2692 2.2692 7.5327 7.5327 7.5496 7.5496 7.5986 7.5986 8.4617 8.4617 8.5108 8.5108 9.4651 9.4651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1775 ( 5969 PWs) bands (ev): -63.3671 -63.3671 -35.4816 -35.4816 -34.5475 -34.5475 -34.4627 -34.4627 -23.0945 -23.0945 -17.4562 -17.4562 -16.8620 -16.8620 -16.6867 -16.6867 -6.7493 -6.7493 -6.4921 -6.4921 -6.4769 -6.4769 0.1622 0.1622 0.6693 0.6693 0.6800 0.6800 1.7301 1.7301 1.7453 1.7453 2.0088 2.0088 2.1306 2.1306 2.2106 2.2106 2.2447 2.2447 7.5993 7.5993 7.7193 7.7193 7.7560 7.7560 8.4683 8.4683 8.7455 8.7455 10.0115 10.0115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3549 ( 5978 PWs) bands (ev): -63.3671 -63.3671 -35.4852 -35.4852 -34.5540 -34.5540 -34.4624 -34.4624 -23.0856 -23.0856 -17.3295 -17.3295 -16.9026 -16.9026 -16.6828 -16.6828 -6.7475 -6.7475 -6.4911 -6.4911 -6.4727 -6.4727 -0.3267 -0.3267 0.7960 0.7960 0.7994 0.7994 1.4212 1.4212 1.4429 1.4429 1.6811 1.6811 2.0164 2.0164 2.1646 2.1646 2.1994 2.1994 7.6372 7.6372 8.0703 8.0703 8.1069 8.1069 8.4860 8.4860 9.1377 9.1377 11.2675 11.2675 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 0.9999 0.9999 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5324 ( 5974 PWs) bands (ev): -63.3666 -63.3666 -35.4870 -35.4870 -34.5572 -34.5572 -34.4620 -34.4620 -23.0812 -23.0812 -17.2558 -17.2558 -16.9325 -16.9325 -16.6809 -16.6809 -6.7481 -6.7481 -6.4964 -6.4964 -6.4629 -6.4629 -0.5651 -0.5651 0.9255 0.9255 0.9393 0.9393 1.1917 1.1917 1.2300 1.2300 1.5478 1.5478 1.9611 1.9611 2.1433 2.1433 2.1778 2.1778 7.6570 7.6570 8.2454 8.2454 8.2821 8.2821 8.4981 8.4981 9.3182 9.3182 12.2431 12.2431 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 0.0243 0.0243 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5993 PWs) bands (ev): -63.3687 -63.3687 -35.4806 -35.4806 -34.5451 -34.5451 -34.4639 -34.4639 -23.0963 -23.0963 -17.5086 -17.5086 -16.8303 -16.8303 -16.6918 -16.6918 -6.7477 -6.7477 -6.4983 -6.4983 -6.4629 -6.4629 0.4274 0.4274 0.5615 0.5615 0.6469 0.6469 1.7317 1.7317 1.8639 1.8639 2.0762 2.0762 2.1150 2.1150 2.1684 2.1684 2.2057 2.2057 7.5527 7.5527 7.6669 7.6669 7.7231 7.7231 8.5077 8.5077 8.7804 8.7804 9.8332 9.8332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1775 ( 5966 PWs) bands (ev): -63.3669 -63.3669 -35.4821 -35.4821 -34.5479 -34.5479 -34.4636 -34.4636 -23.0921 -23.0921 -17.4513 -17.4513 -16.8437 -16.8437 -16.6898 -16.6898 -6.7491 -6.7491 -6.4951 -6.4951 -6.4716 -6.4716 0.1505 0.1505 0.6150 0.6150 0.6900 0.6900 1.4980 1.4980 1.7315 1.7315 2.0046 2.0046 2.1175 2.1175 2.1438 2.1438 2.1615 2.1615 7.7187 7.7187 7.7470 7.7470 7.8409 7.8409 8.5811 8.5811 8.9951 8.9951 10.3065 10.3065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3549 ( 5955 PWs) bands (ev): -63.3657 -63.3657 -35.4855 -35.4855 -34.5541 -34.5541 -34.4631 -34.4631 -23.0836 -23.0836 -17.3274 -17.3274 -16.8785 -16.8785 -16.6858 -16.6858 -6.7541 -6.7541 -6.5018 -6.5018 -6.4730 -6.4730 -0.3500 -0.3500 0.6962 0.6962 0.8213 0.8213 1.1242 1.1242 1.4278 1.4278 1.8280 1.8280 2.0715 2.0715 2.0996 2.0996 2.1379 2.1379 7.7565 7.7565 8.0903 8.0903 8.1749 8.1749 8.6285 8.6285 9.3882 9.3882 11.4897 11.4897 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 0.9996 0.9996 0.8161 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5324 ( 5960 PWs) bands (ev): -63.3659 -63.3659 -35.4873 -35.4873 -34.5573 -34.5573 -34.4630 -34.4630 -23.0794 -23.0794 -17.2570 -17.2570 -16.9035 -16.9035 -16.6837 -16.6837 -6.7579 -6.7579 -6.5092 -6.5092 -6.4681 -6.4681 -0.5918 -0.5918 0.8194 0.8194 0.8808 0.8808 0.9779 0.9779 1.1900 1.1900 1.7535 1.7535 2.0500 2.0500 2.0799 2.0799 2.1117 2.1117 7.7709 7.7709 8.2620 8.2620 8.3429 8.3429 8.6385 8.6385 9.5662 9.5662 12.5134 12.5134 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 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5965 PWs) bands (ev): -63.3670 -63.3670 -35.4813 -35.4813 -34.5455 -34.5455 -34.4656 -34.4656 -23.0908 -23.0908 -17.4987 -17.4987 -16.7965 -16.7965 -16.6983 -16.6983 -6.7401 -6.7401 -6.4912 -6.4912 -6.4522 -6.4522 0.4087 0.4087 0.4700 0.4700 0.6746 0.6746 1.3608 1.3608 1.8400 1.8400 1.9208 1.9208 1.9547 1.9547 2.0116 2.0116 2.1571 2.1571 7.5773 7.5773 7.9095 7.9095 7.9763 7.9763 8.5369 8.5369 9.1949 9.1949 10.9136 10.9136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1775 ( 5953 PWs) bands (ev): -63.3660 -63.3660 -35.4829 -35.4829 -34.5485 -34.5485 -34.4654 -34.4654 -23.0871 -23.0871 -17.4428 -17.4428 -16.8041 -16.8041 -16.6975 -16.6975 -6.7480 -6.7480 -6.4950 -6.4950 -6.4676 -6.4676 0.1080 0.1080 0.5140 0.5140 0.7233 0.7233 1.0898 1.0898 1.7335 1.7335 1.8901 1.8901 1.9505 1.9505 2.0736 2.0736 2.1652 2.1652 7.7529 7.7529 7.9735 7.9735 8.0560 8.0560 8.6499 8.6499 9.4677 9.4677 11.2383 11.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3549 ( 5969 PWs) bands (ev): -63.3667 -63.3667 -35.4866 -35.4866 -34.5551 -34.5551 -34.4652 -34.4652 -23.0796 -23.0796 -17.3241 -17.3241 -16.8246 -16.8246 -16.6959 -16.6959 -6.7676 -6.7676 -6.5230 -6.5230 -6.4733 -6.4733 -0.4110 -0.4110 0.5245 0.5245 0.7270 0.7270 0.8725 0.8725 1.4434 1.4434 1.8669 1.8669 1.8983 1.8983 1.9902 1.9902 2.3238 2.3238 7.9838 7.9838 8.0959 8.0959 8.3345 8.3345 8.7386 8.7386 9.9713 9.9713 12.1615 12.1615 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5324 ( 5982 PWs) bands (ev): -63.3674 -63.3674 -35.4885 -35.4885 -34.5585 -34.5585 -34.4651 -34.4651 -23.0759 -23.0759 -17.2595 -17.2595 -16.8394 -16.8394 -16.6951 -16.6951 -6.7792 -6.7792 -6.5406 -6.5406 -6.4703 -6.4703 -0.6599 -0.6599 0.5296 0.5296 0.5823 0.5823 1.0972 1.0972 1.1465 1.1465 1.8348 1.8348 1.8879 1.8879 1.9769 1.9769 2.3672 2.3672 7.9928 7.9928 8.2579 8.2579 8.4818 8.4818 8.7626 8.7626 10.1765 10.1765 13.2427 13.2429 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 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5974 PWs) bands (ev): -63.3676 -63.3676 -35.4819 -35.4819 -34.5460 -34.5460 -34.4666 -34.4666 -23.0881 -23.0881 -17.4943 -17.4943 -16.7788 -16.7788 -16.7016 -16.7016 -6.7363 -6.7363 -6.4876 -6.4876 -6.4467 -6.4467 0.3254 0.3254 0.4939 0.4939 0.6908 0.6908 1.1822 1.1822 1.8226 1.8226 1.8698 1.8698 1.8822 1.8822 1.9306 1.9306 2.1365 2.1365 7.5861 7.5861 8.0296 8.0296 8.0992 8.0992 8.5399 8.5399 9.3574 9.3574 11.9895 11.9895 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1775 ( 5976 PWs) bands (ev): -63.3675 -63.3675 -35.4836 -35.4836 -34.5492 -34.5492 -34.4665 -34.4665 -23.0846 -23.0846 -17.4390 -17.4390 -16.7818 -16.7818 -16.7032 -16.7032 -6.7471 -6.7471 -6.4935 -6.4935 -6.4674 -6.4674 0.0724 0.0724 0.4737 0.4737 0.7422 0.7422 0.9093 0.9093 1.7916 1.7916 1.7960 1.7960 1.8398 1.8398 2.0592 2.0592 2.1595 2.1595 7.7580 7.7580 8.0889 8.0889 8.1597 8.1597 8.6657 8.6657 9.6521 9.6521 12.3195 12.3196 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 0.9996 0.9996 0.9311 0.9311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3549 ( 5962 PWs) bands (ev): -63.3664 -63.3664 -35.4870 -35.4870 -34.5554 -34.5554 -34.4661 -34.4661 -23.0776 -23.0776 -17.3228 -17.3228 -16.7917 -16.7917 -16.7064 -16.7064 -6.7743 -6.7743 -6.5343 -6.5343 -6.4727 -6.4727 -0.4511 -0.4511 0.4643 0.4643 0.5464 0.5464 0.8986 0.8986 1.4876 1.4876 1.7283 1.7283 1.9069 1.9069 1.9706 1.9706 2.3950 2.3950 8.0818 8.0818 8.1139 8.1139 8.4201 8.4201 8.7664 8.7664 10.2503 10.2503 13.0641 13.0642 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 0.9998 0.9998 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5324 ( 5968 PWs) bands (ev): -63.3668 -63.3668 -35.4888 -35.4888 -34.5587 -34.5587 -34.4659 -34.4659 -23.0741 -23.0741 -17.2607 -17.2607 -16.7998 -16.7998 -16.7080 -16.7080 -6.7906 -6.7906 -6.5571 -6.5571 -6.4694 -6.4694 -0.7034 -0.7034 0.3989 0.3989 0.4658 0.4658 1.1251 1.1251 1.1899 1.1899 1.6947 1.6947 1.9264 1.9264 1.9613 1.9613 2.4698 2.4698 8.1000 8.1000 8.2597 8.2597 8.5607 8.5607 8.7927 8.7927 10.5031 10.5031 13.3419 13.3419 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 0.9991 0.9991 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5974 PWs) bands (ev): -63.3675 -63.3675 -35.4809 -35.4809 -34.5452 -34.5452 -34.4648 -34.4648 -23.0937 -23.0937 -17.5022 -17.5022 -16.8142 -16.8142 -16.6949 -16.6949 -6.7465 -6.7465 -6.4985 -6.4985 -6.4581 -6.4581 0.4493 0.4493 0.4735 0.4735 0.6757 0.6757 1.6829 1.6829 1.7764 1.7764 1.7930 1.7930 2.0768 2.0768 2.1306 2.1306 2.2499 2.2499 7.6657 7.6657 7.6942 7.6942 7.8308 7.8308 8.7373 8.7373 8.8673 8.8673 10.1755 10.1755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1775 ( 5979 PWs) bands (ev): -63.3677 -63.3677 -35.4827 -35.4827 -34.5484 -34.5484 -34.4647 -34.4647 -23.0897 -23.0897 -17.4457 -17.4457 -16.8256 -16.8256 -16.6926 -16.6926 -6.7514 -6.7514 -6.5017 -6.5017 -6.4674 -6.4674 0.1330 0.1330 0.5632 0.5632 0.7050 0.7050 1.4489 1.4489 1.5672 1.5672 1.7777 1.7777 2.1103 2.1103 2.1504 2.1504 2.2400 2.2400 7.8195 7.8195 7.8250 7.8250 7.8723 7.8723 8.8703 8.8703 9.0471 9.0471 10.5880 10.5880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3549 ( 5970 PWs) bands (ev): -63.3667 -63.3667 -35.4861 -35.4861 -34.5547 -34.5547 -34.4643 -34.4643 -23.0817 -23.0817 -17.3247 -17.3247 -16.8548 -16.8548 -16.6878 -16.6878 -6.7631 -6.7631 -6.5140 -6.5140 -6.4781 -6.4781 -0.3744 -0.3744 0.6430 0.6430 0.7965 0.7965 1.0724 1.0724 1.2361 1.2361 1.7850 1.7850 2.0305 2.0305 2.1652 2.1652 2.2127 2.2127 7.8578 7.8578 8.1493 8.1493 8.1873 8.1873 8.8807 8.8807 9.5135 9.5135 11.6765 11.6765 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 0.9667 0.9667 0.6400 0.6400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5324 ( 5954 PWs) bands (ev): -63.3655 -63.3655 -35.4877 -35.4877 -34.5576 -34.5576 -34.4639 -34.4639 -23.0777 -23.0777 -17.2575 -17.2575 -16.8753 -16.8753 -16.6854 -16.6854 -6.7699 -6.7699 -6.5220 -6.5220 -6.4803 -6.4803 -0.6190 -0.6190 0.7705 0.7705 0.8241 0.8241 0.9366 0.9366 1.0031 1.0031 1.8090 1.8090 1.9652 1.9652 2.1658 2.1658 2.1838 2.1838 7.8710 7.8710 8.3186 8.3186 8.3605 8.3605 8.8834 8.8834 9.7045 9.7045 12.7193 12.7193 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5950 PWs) bands (ev): -63.3660 -63.3660 -35.4817 -35.4817 -34.5457 -34.5457 -34.4664 -34.4664 -23.0886 -23.0886 -17.4903 -17.4903 -16.7806 -16.7806 -16.7013 -16.7013 -6.7438 -6.7438 -6.4981 -6.4981 -6.4493 -6.4493 0.3182 0.3182 0.4985 0.4985 0.6991 0.6991 1.3131 1.3131 1.5679 1.5679 1.7600 1.7600 1.9301 1.9301 2.0691 2.0691 2.2519 2.2519 7.6955 7.6955 7.9193 7.9193 8.0630 8.0630 8.7766 8.7766 9.3074 9.3074 11.1762 11.1762 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1775 ( 5960 PWs) bands (ev): -63.3665 -63.3665 -35.4835 -35.4835 -34.5489 -34.5489 -34.4665 -34.4665 -23.0851 -23.0851 -17.4355 -17.4355 -16.7864 -16.7864 -16.6995 -16.6995 -6.7552 -6.7552 -6.5072 -6.5072 -6.4679 -6.4679 0.0734 0.0734 0.4883 0.4883 0.7249 0.7249 1.0946 1.0946 1.5161 1.5161 1.5481 1.5481 2.0979 2.0979 2.1192 2.1192 2.2630 2.2630 7.8514 7.8514 8.0375 8.0375 8.0792 8.0792 8.9814 8.9814 9.4847 9.4847 11.4534 11.4534 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3549 ( 5968 PWs) bands (ev): -63.3667 -63.3667 -35.4870 -35.4870 -34.5554 -34.5554 -34.4662 -34.4662 -23.0780 -23.0780 -17.3202 -17.3202 -16.8022 -16.8022 -16.6958 -16.6958 -6.7808 -6.7808 -6.5360 -6.5360 -6.4906 -6.4906 -0.4395 -0.4395 0.5040 0.5040 0.7513 0.7513 0.8105 0.8105 1.2209 1.2209 1.5473 1.5473 2.1019 2.1019 2.2012 2.2012 2.3384 2.3384 8.0694 8.0694 8.1710 8.1710 8.3381 8.3381 9.0961 9.0961 9.9802 9.9802 12.2500 12.2500 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 0.9999 0.9999 0.8556 0.8556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5324 ( 5972 PWs) bands (ev): -63.3668 -63.3668 -35.4888 -35.4888 -34.5586 -34.5586 -34.4661 -34.4661 -23.0744 -23.0744 -17.2585 -17.2585 -16.8134 -16.8134 -16.6939 -16.6939 -6.7950 -6.7950 -6.5537 -6.5537 -6.4967 -6.4967 -0.6896 -0.6896 0.5507 0.5507 0.5811 0.5811 0.9597 0.9597 0.9781 0.9781 1.5668 1.5668 2.0907 2.0907 2.2052 2.2052 2.3768 2.3768 8.0771 8.0771 8.3311 8.3311 8.4877 8.4877 9.1138 9.1138 10.2001 10.2001 13.1882 13.1884 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5950 PWs) bands (ev): -63.3660 -63.3660 -35.4822 -35.4822 -34.5461 -34.5461 -34.4674 -34.4674 -23.0861 -23.0861 -17.4848 -17.4848 -16.7631 -16.7631 -16.7045 -16.7045 -6.7423 -6.7423 -6.4978 -6.4978 -6.4452 -6.4452 0.2348 0.2348 0.5265 0.5265 0.7082 0.7082 1.1347 1.1347 1.4941 1.4941 1.7573 1.7573 1.8482 1.8482 2.0461 2.0461 2.2378 2.2378 7.7027 7.7027 8.0324 8.0324 8.1808 8.1808 8.7807 8.7807 9.4889 9.4889 12.2776 12.2776 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 0.7420 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1775 ( 5946 PWs) bands (ev): -63.3657 -63.3657 -35.4838 -35.4838 -34.5492 -34.5492 -34.4672 -34.4672 -23.0827 -23.0827 -17.4308 -17.4308 -16.7644 -16.7644 -16.7048 -16.7048 -6.7565 -6.7565 -6.5077 -6.5077 -6.4710 -6.4710 0.0263 0.0263 0.4600 0.4600 0.7367 0.7367 0.9274 0.9274 1.4203 1.4203 1.5522 1.5522 2.0811 2.0811 2.1006 2.1006 2.2598 2.2598 7.8579 7.8579 8.1463 8.1463 8.1949 8.1949 8.9903 8.9903 9.6925 9.6925 12.5414 12.7263 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 0.9731 0.9731 0.5054 0.5054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3549 ( 5952 PWs) bands (ev): -63.3657 -63.3657 -35.4873 -35.4873 -34.5556 -34.5556 -34.4670 -34.4670 -23.0761 -23.0761 -17.3183 -17.3183 -16.7699 -16.7699 -16.7054 -16.7054 -6.7894 -6.7894 -6.5470 -6.5470 -6.4969 -6.4969 -0.4829 -0.4829 0.4388 0.4388 0.5993 0.5993 0.8261 0.8261 1.2433 1.2433 1.4441 1.4441 2.1178 2.1178 2.1987 2.1987 2.4040 2.4040 8.1600 8.1600 8.1928 8.1928 8.4275 8.4275 9.1353 9.1353 10.2502 10.2502 13.0205 13.0205 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 0.9296 0.9296 0.5438 0.5438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5324 ( 5952 PWs) bands (ev): -63.3655 -63.3655 -35.4891 -35.4891 -34.5587 -34.5587 -34.4669 -34.4669 -23.0727 -23.0727 -17.2590 -17.2590 -16.7748 -16.7748 -16.7057 -16.7057 -6.8081 -6.8081 -6.5711 -6.5711 -6.5025 -6.5025 -0.7351 -0.7351 0.4364 0.4364 0.4712 0.4712 0.9634 0.9634 1.0227 1.0227 1.4609 1.4609 2.1207 2.1207 2.2120 2.2120 2.4766 2.4766 8.1796 8.1796 8.3336 8.3336 8.5679 8.5679 9.1625 9.1625 10.5160 10.5160 13.2497 13.2497 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 0.7579 0.7579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5944 PWs) bands (ev): -63.3654 -63.3654 -35.4826 -35.4826 -34.5463 -34.5463 -34.4684 -34.4684 -23.0842 -23.0842 -17.4744 -17.4744 -16.7476 -16.7476 -16.7072 -16.7072 -6.7514 -6.7514 -6.5115 -6.5115 -6.4438 -6.4438 0.1365 0.1365 0.5638 0.5638 0.7179 0.7179 1.0636 1.0636 1.4627 1.4627 1.5354 1.5354 1.8672 1.8672 1.9078 1.9078 2.4327 2.4327 7.9077 7.9077 7.9394 7.9394 8.2504 8.2504 8.9706 8.9706 9.7130 9.7130 11.9424 11.9424 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 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1775 ( 5960 PWs) bands (ev): -63.3664 -63.3664 -35.4844 -35.4844 -34.5497 -34.5497 -34.4683 -34.4683 -23.0810 -23.0810 -17.4218 -17.4218 -16.7493 -16.7493 -16.7040 -16.7040 -6.7687 -6.7687 -6.5251 -6.5251 -6.4756 -6.4756 -0.0355 -0.0355 0.4569 0.4569 0.7236 0.7236 1.0336 1.0336 1.2495 1.2495 1.2647 1.2647 2.0928 2.0928 2.1086 2.1086 2.4356 2.4356 8.0361 8.0361 8.0669 8.0669 8.2560 8.2560 9.3709 9.3709 9.7108 9.7108 12.0952 12.0952 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 0.9999 0.9999 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3549 ( 5967 PWs) bands (ev): -63.3666 -63.3666 -35.4879 -35.4879 -34.5561 -34.5561 -34.4682 -34.4682 -23.0746 -23.0746 -17.3131 -17.3131 -16.7545 -16.7545 -16.6976 -16.6976 -6.8068 -6.8068 -6.5599 -6.5599 -6.5267 -6.5267 -0.5184 -0.5184 0.4174 0.4174 0.7361 0.7361 0.7773 0.7773 0.9434 0.9434 1.2818 1.2818 2.2828 2.2828 2.3183 2.3183 2.4385 2.4385 8.2493 8.2493 8.3186 8.3186 8.3603 8.3603 9.7037 9.7037 10.0615 10.0615 12.5373 12.5373 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 0.0184 0.0184 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5324 ( 5952 PWs) bands (ev): -63.3656 -63.3656 -35.4895 -35.4895 -34.5590 -34.5590 -34.4679 -34.4679 -23.0714 -23.0714 -17.2565 -17.2565 -16.7585 -16.7585 -16.6943 -16.6943 -6.8277 -6.8277 -6.5830 -6.5830 -6.5440 -6.5440 -0.7684 -0.7684 0.4370 0.4370 0.6398 0.6398 0.7509 0.7509 0.8214 0.8214 1.3243 1.3243 2.3443 2.3443 2.4031 2.4031 2.4219 2.4219 8.2597 8.2597 8.4669 8.4669 8.5124 8.5124 9.7008 9.7008 10.3508 10.3508 13.0668 13.0669 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 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5956 PWs) bands (ev): -63.3662 -63.3662 -35.4832 -35.4832 -34.5468 -34.5468 -34.4695 -34.4695 -23.0820 -23.0820 -17.4668 -17.4668 -16.7305 -16.7305 -16.7103 -16.7103 -6.7551 -6.7551 -6.5183 -6.5183 -6.4409 -6.4409 0.0369 0.0369 0.6019 0.6019 0.7189 0.7189 0.9324 0.9324 1.4071 1.4071 1.5059 1.5059 1.7953 1.7953 1.8647 1.8647 2.4873 2.4873 7.9229 7.9229 8.0337 8.0337 8.3463 8.3463 9.0006 9.0006 9.9275 9.9275 12.8493 12.8493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1775 ( 5952 PWs) bands (ev): -63.3658 -63.3658 -35.4848 -35.4848 -34.5500 -34.5500 -34.4692 -34.4692 -23.0790 -23.0790 -17.4153 -17.4153 -16.7285 -16.7285 -16.7079 -16.7079 -6.7751 -6.7751 -6.5324 -6.5324 -6.4816 -6.4816 -0.1120 -0.1120 0.4501 0.4501 0.7240 0.7240 0.9393 0.9393 1.1543 1.1543 1.2240 1.2240 2.0831 2.0831 2.0970 2.0970 2.4916 2.4916 8.0537 8.0537 8.1581 8.1581 8.3517 8.3517 9.4026 9.4026 9.9466 9.9466 12.8686 12.8686 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 0.9384 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3549 ( 5950 PWs) bands (ev): -63.3655 -63.3655 -35.4883 -35.4883 -34.5563 -34.5563 -34.4689 -34.4689 -23.0730 -23.0730 -17.3098 -17.3098 -16.7253 -16.7253 -16.7032 -16.7032 -6.8196 -6.8196 -6.5708 -6.5708 -6.5458 -6.5458 -0.5721 -0.5721 0.3567 0.3567 0.7112 0.7112 0.7350 0.7350 0.9155 0.9155 1.1818 1.1818 2.3104 2.3104 2.3746 2.3746 2.5004 2.5004 8.3252 8.3252 8.3566 8.3566 8.4378 8.4378 9.8478 9.8478 10.2479 10.2479 12.9302 12.9302 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5324 ( 5948 PWs) bands (ev): -63.3654 -63.3654 -35.4900 -35.4900 -34.5594 -34.5594 -34.4688 -34.4688 -23.0700 -23.0700 -17.2555 -17.2555 -16.7244 -16.7244 -16.7009 -16.7009 -6.8445 -6.8445 -6.6005 -6.6005 -6.5636 -6.5636 -0.8200 -0.8200 0.3502 0.3502 0.5969 0.5969 0.7455 0.7455 0.7926 0.7926 1.2379 1.2379 2.3865 2.3865 2.4778 2.4778 2.4993 2.4993 8.3557 8.3557 8.4857 8.4857 8.5759 8.5759 9.8708 9.8708 10.5535 10.5535 13.0326 13.0330 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 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 =-0.5000-0.5000 0.0000 ( 5944 PWs) bands (ev): -63.3652 -63.3652 -35.4835 -35.4835 -34.5471 -34.5471 -34.4703 -34.4703 -23.0800 -23.0800 -17.4581 -17.4581 -16.7155 -16.7155 -16.7112 -16.7112 -6.7618 -6.7618 -6.5285 -6.5285 -6.4382 -6.4382 -0.0728 -0.0728 0.6470 0.6470 0.7153 0.7153 0.8255 0.8255 1.3984 1.3984 1.4332 1.4332 1.7683 1.7683 1.7699 1.7699 2.5689 2.5689 8.0195 8.0195 8.0511 8.0511 8.4386 8.4386 9.0430 9.0430 10.1795 10.1795 13.0329 13.0329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1775 ( 5948 PWs) bands (ev): -63.3654 -63.3654 -35.4853 -35.4853 -34.5504 -34.5504 -34.4701 -34.4701 -23.0772 -23.0772 -17.4079 -17.4079 -16.7119 -16.7119 -16.7076 -16.7076 -6.7843 -6.7843 -6.5438 -6.5438 -6.4877 -6.4877 -0.2032 -0.2032 0.4539 0.4539 0.7191 0.7191 0.9098 0.9098 1.0874 1.0874 1.1088 1.1088 2.0745 2.0745 2.0880 2.0880 2.5746 2.5746 8.1401 8.1401 8.1717 8.1717 8.4432 8.4432 9.4724 9.4724 10.1845 10.1845 12.9974 12.9974 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 0.9828 0.9828 0.8483 0.8483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3549 ( 5944 PWs) bands (ev): -63.3652 -63.3652 -35.4887 -35.4887 -34.5567 -34.5567 -34.4698 -34.4698 -23.0715 -23.0715 -17.3057 -17.3057 -16.7045 -16.7045 -16.7002 -16.7002 -6.8348 -6.8348 -6.5778 -6.5778 -6.5745 -6.5745 -0.6326 -0.6326 0.3044 0.3044 0.7243 0.7243 0.7705 0.7705 0.7872 0.7872 1.0763 1.0763 2.3790 2.3790 2.3951 2.3951 2.5865 2.5865 8.4077 8.4077 8.4216 8.4216 8.4727 8.4727 10.1839 10.1839 10.2615 10.2615 12.9162 12.9165 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 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 =-0.5000-0.5000-0.5324 ( 5896 PWs) bands (ev): -63.3621 -63.3621 -35.4900 -35.4900 -34.5592 -34.5592 -34.4692 -34.4692 -23.0686 -23.0686 -17.2537 -17.2537 -16.7008 -16.7008 -16.6965 -16.6965 -6.8634 -6.8634 -6.6179 -6.6179 -6.5898 -6.5898 -0.8751 -0.8751 0.2833 0.2833 0.6544 0.6544 0.6674 0.6674 0.7295 0.7295 1.1580 1.1580 2.4871 2.4871 2.5045 2.5045 2.5934 2.5934 8.4574 8.4574 8.5631 8.5631 8.6047 8.6047 10.1883 10.1883 10.6334 10.6334 12.8858 12.8933 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 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 8.1952 ev ! total energy = -376.47375482 Ry Harris-Foulkes estimate = -376.47375482 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.37726732 Ry hartree contribution = 122.06609581 Ry xc contribution = -59.92596540 Ry ewald contribution = -234.23622887 Ry smearing contrib. (-TS) = -0.00038903 Ry convergence has been achieved in 12 iterations Writing output data file KCrF3.save init_run : 1.84s CPU 2.27s WALL ( 1 calls) electrons : 55.18s CPU 56.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.81s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 46.92s CPU 48.22s WALL ( 12 calls) sum_band : 7.74s CPU 7.84s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.46s CPU 0.48s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 1000 calls) cegterg : 44.84s CPU 45.40s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.64s WALL ( 480 calls) addusdens : 0.25s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 32.22s CPU 33.00s WALL ( 1763 calls) s_psi : 1.07s CPU 0.99s WALL ( 1763 calls) g_psi : 0.07s CPU 0.07s WALL ( 1243 calls) cdiaghg : 8.29s CPU 8.20s WALL ( 1723 calls) cegterg:over : 1.25s CPU 1.29s WALL ( 1243 calls) cegterg:upda : 1.18s CPU 1.14s WALL ( 1243 calls) cegterg:last : 0.47s CPU 0.44s WALL ( 480 calls) cdiaghg:chol : 0.51s CPU 0.49s WALL ( 1723 calls) cdiaghg:inve : 0.32s CPU 0.28s WALL ( 1723 calls) cdiaghg:para : 0.46s CPU 0.46s WALL ( 3446 calls) Called by h_psi: h_psi:vloc : 29.11s CPU 29.83s WALL ( 1763 calls) h_psi:vnl : 2.97s CPU 3.04s WALL ( 1763 calls) add_vuspsi : 1.40s CPU 1.42s WALL ( 1763 calls) General routines calbec : 2.10s CPU 2.13s WALL ( 2243 calls) fft : 0.04s CPU 0.06s WALL ( 243 calls) fftw : 33.42s CPU 34.28s WALL ( 295092 calls) Parallel routines fft_scatter : 12.69s CPU 12.88s WALL ( 295335 calls) PWSCF : 1m 0.55s CPU 1m 5.00s WALL This run was terminated on: 17:26:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=