Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:37 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 46 46 13 1330 1330 205 Max 48 48 14 1332 1332 210 Sum 1669 1669 489 47911 47911 7447 bravais-lattice index = 14 lattice parameter (alat) = 8.0873 a.u. unit-cell volume = 495.7445 (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)= 8.087314 celldm(2)= 1.000000 celldm(3)= 0.937228 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 0.937228 ) 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 1.066977 ) 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 0.1778295), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3556589), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5334884), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1778295), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3556589), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5334884), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1778295), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3556589), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5334884), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1778295), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3556589), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5334884), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1778295), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3556589), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5334884), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1778295), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3556589), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5334884), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1778295), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3556589), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5334884), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1778295), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3556589), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5334884), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1778295), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3556589), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5334884), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1778295), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3556589), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5334884), 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: 47911 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 352, 52) NL pseudopotentials 0.30 Mb ( 176, 110) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1331) G-vector shells 0.00 Mb ( 650) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 352, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Arrays for rho mixing 0.56 Mb ( 4608, 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 3.6 secs per-process dynamical memory: 37.4 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 8.3 secs total energy = -375.30350833 Ry Harris-Foulkes estimate = -376.83189494 Ry estimated scf accuracy < 1.83226068 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 3.2 total cpu time spent up to now is 14.2 secs total energy = -371.85384568 Ry Harris-Foulkes estimate = -379.46896515 Ry estimated scf accuracy < 33.04212074 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.6 secs total energy = -376.48199034 Ry Harris-Foulkes estimate = -376.57832929 Ry estimated scf accuracy < 0.45301212 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.6 secs total energy = -376.48708310 Ry Harris-Foulkes estimate = -376.51604457 Ry estimated scf accuracy < 0.19108178 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 1.7 total cpu time spent up to now is 27.4 secs total energy = -376.46986397 Ry Harris-Foulkes estimate = -376.49331582 Ry estimated scf accuracy < 0.08667033 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -376.47459599 Ry Harris-Foulkes estimate = -376.47661124 Ry estimated scf accuracy < 0.01382572 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 2.4 total cpu time spent up to now is 35.4 secs total energy = -376.47307243 Ry Harris-Foulkes estimate = -376.47504166 Ry estimated scf accuracy < 0.00908307 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.9 total cpu time spent up to now is 39.4 secs total energy = -376.47264921 Ry Harris-Foulkes estimate = -376.47348517 Ry estimated scf accuracy < 0.00260237 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-06, avg # of iterations = 2.7 total cpu time spent up to now is 43.7 secs total energy = -376.47279681 Ry Harris-Foulkes estimate = -376.47289615 Ry estimated scf accuracy < 0.00026943 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 3.2 total cpu time spent up to now is 48.2 secs total energy = -376.47282807 Ry Harris-Foulkes estimate = -376.47283481 Ry estimated scf accuracy < 0.00001301 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 3.2 total cpu time spent up to now is 53.1 secs total energy = -376.47283208 Ry Harris-Foulkes estimate = -376.47283217 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6033 PWs) bands (ev): -63.4352 -63.4352 -35.5450 -35.5450 -34.6104 -34.6104 -34.5259 -34.5259 -23.1547 -23.1547 -17.5616 -17.5616 -16.8771 -16.8771 -16.7196 -16.7196 -6.8068 -6.8068 -6.5571 -6.5571 -6.5229 -6.5229 0.3621 0.3621 0.5908 0.5908 0.6037 0.6037 1.8240 1.8240 1.8367 1.8367 2.1556 2.1556 2.1613 2.1613 2.2189 2.2189 2.2311 2.2311 7.4713 7.4713 7.4899 7.4899 7.5414 7.5414 8.3853 8.3853 8.4390 8.4390 9.3965 9.3965 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 0.1778 ( 5989 PWs) bands (ev): -63.4322 -63.4322 -35.5463 -35.5463 -34.6130 -34.6130 -34.5253 -34.5253 -23.1503 -23.1503 -17.5040 -17.5040 -16.8923 -16.8923 -16.7177 -16.7177 -6.8046 -6.8046 -6.5476 -6.5476 -6.5320 -6.5320 0.1140 0.1140 0.6325 0.6325 0.6434 0.6434 1.6858 1.6858 1.7006 1.7006 1.9726 1.9726 2.0967 2.0967 2.1731 2.1731 2.2070 2.2070 7.5422 7.5422 7.6574 7.6574 7.6943 7.6943 8.4014 8.4014 8.6726 8.6726 9.9438 9.9438 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 0.3557 ( 6022 PWs) bands (ev): -63.4337 -63.4337 -35.5501 -35.5501 -34.6197 -34.6197 -34.5253 -34.5253 -23.1416 -23.1416 -17.3786 -17.3786 -16.9315 -16.9315 -16.7138 -16.7138 -6.8032 -6.8032 -6.5468 -6.5468 -6.5283 -6.5283 -0.3778 -0.3778 0.7603 0.7603 0.7644 0.7644 1.3760 1.3760 1.3969 1.3969 1.6488 1.6488 1.9825 1.9825 2.1278 2.1278 2.1624 2.1624 7.5735 7.5735 8.0069 8.0069 8.0435 8.0435 8.4160 8.4160 9.0579 9.0579 11.1983 11.1983 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5335 ( 6030 PWs) bands (ev): -63.4340 -63.4340 -35.5519 -35.5519 -34.6229 -34.6229 -34.5252 -34.5252 -23.1372 -23.1372 -17.3065 -17.3065 -16.9596 -16.9596 -16.7119 -16.7119 -6.8040 -6.8040 -6.5524 -6.5524 -6.5186 -6.5186 -0.6172 -0.6172 0.8956 0.8956 0.9095 0.9095 1.1408 1.1408 1.1791 1.1791 1.5169 1.5169 1.9272 1.9272 2.1067 2.1067 2.1411 2.1411 7.5934 7.5934 8.1803 8.1803 8.2169 8.2169 8.4198 8.4198 9.2398 9.2398 12.1774 12.1774 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 0.0237 0.0237 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 6007 PWs) bands (ev): -63.4334 -63.4334 -35.5452 -35.5452 -34.6105 -34.6105 -34.5265 -34.5265 -23.1521 -23.1521 -17.5564 -17.5564 -16.8610 -16.8610 -16.7229 -16.7229 -6.8030 -6.8030 -6.5536 -6.5536 -6.5178 -6.5178 0.3809 0.3809 0.5274 0.5274 0.6096 0.6096 1.6863 1.6863 1.8208 1.8208 2.0407 2.0407 2.0809 2.0809 2.1315 2.1315 2.1679 2.1679 7.4943 7.4943 7.6066 7.6066 7.6626 7.6626 8.4375 8.4375 8.7120 8.7120 9.7605 9.7605 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 0.1778 ( 6004 PWs) bands (ev): -63.4331 -63.4331 -35.5469 -35.5469 -34.6136 -34.6136 -34.5264 -34.5264 -23.1479 -23.1479 -17.4995 -17.4995 -16.8741 -16.8741 -16.7209 -16.7209 -6.8044 -6.8044 -6.5504 -6.5504 -6.5269 -6.5269 0.1030 0.1030 0.5798 0.5798 0.6528 0.6528 1.4565 1.4565 1.6881 1.6881 1.9691 1.9691 2.0808 2.0808 2.1078 2.1078 2.1248 2.1248 7.6552 7.6552 7.6839 7.6839 7.7770 7.7770 8.5097 8.5097 8.9204 8.9204 10.2349 10.2349 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 0.3557 ( 5991 PWs) bands (ev): -63.4318 -63.4318 -35.5502 -35.5502 -34.6197 -34.6197 -34.5259 -34.5259 -23.1396 -23.1396 -17.3767 -17.3767 -16.9076 -16.9076 -16.7169 -16.7169 -6.8097 -6.8097 -6.5573 -6.5573 -6.5287 -6.5287 -0.4003 -0.4003 0.6617 0.6617 0.7850 0.7850 1.0862 1.0862 1.3834 1.3834 1.7930 1.7930 2.0358 2.0358 2.0637 2.0637 2.1000 2.1000 7.6961 7.6961 8.0248 8.0248 8.1096 8.1096 8.5569 8.5569 9.3107 9.3107 11.4191 11.4191 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 0.8140 0.8140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5335 ( 5992 PWs) bands (ev): -63.4317 -63.4317 -35.5520 -35.5520 -34.6229 -34.6229 -34.5257 -34.5257 -23.1354 -23.1354 -17.3077 -17.3077 -16.9312 -16.9312 -16.7149 -16.7149 -6.8136 -6.8136 -6.5649 -6.5649 -6.5238 -6.5238 -0.6429 -0.6429 0.7902 0.7902 0.8389 0.8389 0.9477 0.9477 1.1397 1.1397 1.7185 1.7185 2.0146 2.0146 2.0442 2.0442 2.0735 2.0735 7.7107 7.7107 8.1974 8.1974 8.2770 8.2770 8.5684 8.5684 9.4873 9.4873 12.4458 12.4458 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5977 PWs) bands (ev): -63.4315 -63.4315 -35.5458 -35.5458 -34.6109 -34.6109 -34.5280 -34.5280 -23.1468 -23.1468 -17.5470 -17.5470 -16.8273 -16.8273 -16.7298 -16.7298 -6.7955 -6.7955 -6.5467 -6.5467 -6.5074 -6.5074 0.3813 0.3813 0.4227 0.4227 0.6366 0.6366 1.3160 1.3160 1.8017 1.8017 1.8857 1.8857 1.9222 1.9222 1.9735 1.9735 2.1206 2.1206 7.5186 7.5186 7.8454 7.8454 7.9143 7.9143 8.4667 8.4667 9.1245 9.1245 10.8344 10.8344 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 0.1778 ( 5983 PWs) bands (ev): -63.4317 -63.4317 -35.5476 -35.5476 -34.6141 -34.6141 -34.5280 -34.5280 -23.1431 -23.1431 -17.4914 -17.4914 -16.8346 -16.8346 -16.7290 -16.7290 -6.8034 -6.8034 -6.5503 -6.5503 -6.5231 -6.5231 0.0643 0.0643 0.4810 0.4810 0.6851 0.6851 1.0497 1.0497 1.6928 1.6928 1.8568 1.8568 1.9147 1.9147 2.0380 2.0380 2.1274 2.1274 7.6911 7.6911 7.9091 7.9091 7.9896 7.9896 8.5767 8.5767 9.3938 9.3938 11.1600 11.1600 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 0.3557 ( 5997 PWs) bands (ev): -63.4323 -63.4323 -35.5512 -35.5512 -34.6206 -34.6206 -34.5278 -34.5278 -23.1357 -23.1357 -17.3737 -17.3737 -16.8542 -16.8542 -16.7273 -16.7273 -6.8230 -6.8230 -6.5780 -6.5780 -6.5292 -6.5292 -0.4593 -0.4593 0.4927 0.4927 0.6921 0.6921 0.8338 0.8338 1.4015 1.4015 1.8335 1.8335 1.8645 1.8645 1.9556 1.9556 2.2823 2.2823 7.9195 7.9195 8.0324 8.0324 8.2678 8.2678 8.6662 8.6662 9.8941 9.8941 12.0862 12.0862 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5335 ( 6026 PWs) bands (ev): -63.4340 -63.4340 -35.5533 -35.5533 -34.6240 -34.6240 -34.5280 -34.5280 -23.1320 -23.1320 -17.3101 -17.3101 -16.8682 -16.8682 -16.7265 -16.7265 -6.8346 -6.8346 -6.5956 -6.5956 -6.5262 -6.5262 -0.7094 -0.7094 0.4922 0.4922 0.5545 0.5545 1.0657 1.0657 1.0973 1.0973 1.8019 1.8019 1.8536 1.8536 1.9426 1.9426 2.3245 2.3245 7.9231 7.9231 8.1963 8.1963 8.4141 8.4141 8.6877 8.6877 10.0928 10.0928 13.1723 13.1726 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6000 PWs) bands (ev): -63.4330 -63.4330 -35.5465 -35.5465 -34.6116 -34.6116 -34.5292 -34.5292 -23.1442 -23.1442 -17.5427 -17.5427 -16.8095 -16.8095 -16.7336 -16.7336 -6.7918 -6.7918 -6.5433 -6.5433 -6.5020 -6.5020 0.3019 0.3019 0.4461 0.4461 0.6523 0.6523 1.1371 1.1371 1.7909 1.7909 1.8345 1.8345 1.8516 1.8516 1.8870 1.8870 2.1004 2.1004 7.5259 7.5259 7.9584 7.9584 8.0348 8.0348 8.4719 8.4719 9.2812 9.2812 11.9144 12.4537 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 0.1778 ( 5990 PWs) bands (ev): -63.4321 -63.4321 -35.5482 -35.5482 -34.6146 -34.6146 -34.5290 -34.5290 -23.1407 -23.1407 -17.4878 -17.4878 -16.8122 -16.8122 -16.7351 -16.7351 -6.8026 -6.8026 -6.5488 -6.5488 -6.5230 -6.5230 0.0324 0.0324 0.4409 0.4409 0.7032 0.7032 0.8688 0.8688 1.7503 1.7503 1.7631 1.7631 1.8065 1.8065 2.0244 2.0244 2.1214 2.1214 7.6973 7.6973 8.0249 8.0249 8.0940 8.0940 8.5949 8.5949 9.5799 9.5799 12.2441 12.2441 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 0.9996 0.9996 0.9325 0.9325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3557 ( 5976 PWs) bands (ev): -63.4311 -63.4311 -35.5515 -35.5515 -34.6207 -34.6207 -34.5285 -34.5285 -23.1338 -23.1338 -17.3726 -17.3726 -16.8215 -16.8215 -16.7381 -16.7381 -6.8295 -6.8295 -6.5891 -6.5891 -6.5286 -6.5286 -0.4977 -0.4977 0.4364 0.4364 0.5093 0.5093 0.8583 0.8583 1.4462 1.4462 1.6974 1.6974 1.8731 1.8731 1.9364 1.9364 2.3528 2.3528 8.0197 8.0197 8.0515 8.0515 8.3548 8.3548 8.6956 8.6956 10.1723 10.1723 12.9884 12.9884 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 0.9997 0.9997 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5335 ( 5980 PWs) bands (ev): -63.4312 -63.4312 -35.5533 -35.5533 -34.6240 -34.6240 -34.5283 -34.5283 -23.1303 -23.1303 -17.3112 -17.3112 -16.8290 -16.8290 -16.7397 -16.7397 -6.8457 -6.8457 -6.6118 -6.6118 -6.5255 -6.5255 -0.7510 -0.7510 0.3628 0.3628 0.4389 0.4389 1.0764 1.0764 1.1569 1.1569 1.6643 1.6643 1.8920 1.8920 1.9271 1.9271 2.4263 2.4263 8.0375 8.0375 8.1973 8.1973 8.4953 8.4953 8.7226 8.7226 10.4239 10.4239 13.2760 13.2760 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 0.9989 0.9989 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 6000 PWs) bands (ev): -63.4330 -63.4330 -35.5456 -35.5456 -34.6107 -34.6107 -34.5274 -34.5274 -23.1496 -23.1496 -17.5503 -17.5503 -16.8451 -16.8451 -16.7261 -16.7261 -6.8018 -6.8018 -6.5538 -6.5538 -6.5131 -6.5131 0.4023 0.4023 0.4402 0.4402 0.6403 0.6403 1.6377 1.6377 1.7376 1.7376 1.7541 1.7541 2.0443 2.0443 2.0934 2.0934 2.2131 2.2131 7.6025 7.6025 7.6310 7.6310 7.7696 7.7696 8.6679 8.6679 8.7932 8.7932 10.1001 10.1001 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 0.1778 ( 6000 PWs) bands (ev): -63.4328 -63.4328 -35.5473 -35.5473 -34.6139 -34.6139 -34.5273 -34.5273 -23.1457 -23.1457 -17.4942 -17.4942 -16.8561 -16.8561 -16.7238 -16.7238 -6.8067 -6.8067 -6.5568 -6.5568 -6.5229 -6.5229 0.0869 0.0869 0.5272 0.5272 0.6696 0.6696 1.4074 1.4074 1.5260 1.5260 1.7451 1.7451 2.0720 2.0720 2.1137 2.1137 2.2034 2.2034 7.7573 7.7573 7.7631 7.7631 7.8103 7.8103 8.7983 8.7983 8.9743 8.9743 10.5142 10.5143 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 0.3557 ( 5983 PWs) bands (ev): -63.4313 -63.4313 -35.5506 -35.5506 -34.6200 -34.6200 -34.5268 -34.5268 -23.1378 -23.1378 -17.3743 -17.3743 -16.8842 -16.8842 -16.7190 -16.7190 -6.8185 -6.8185 -6.5691 -6.5691 -6.5338 -6.5338 -0.4240 -0.4240 0.6085 0.6085 0.7610 0.7610 1.0348 1.0348 1.1965 1.1965 1.7521 1.7521 1.9914 1.9914 2.1273 2.1273 2.1758 2.1758 7.7979 7.7979 8.0876 8.0876 8.1258 8.1258 8.8092 8.8092 9.4380 9.4380 11.6048 11.6048 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 0.9566 0.9566 0.5723 0.5723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5335 ( 6006 PWs) bands (ev): -63.4326 -63.4326 -35.5526 -35.5526 -34.6233 -34.6233 -34.5269 -34.5269 -23.1338 -23.1338 -17.3082 -17.3082 -16.9036 -16.9036 -16.7167 -16.7167 -6.8254 -6.8254 -6.5774 -6.5774 -6.5358 -6.5358 -0.6698 -0.6698 0.7408 0.7408 0.7830 0.7830 0.9073 0.9073 0.9574 0.9574 1.7762 1.7762 1.9256 1.9256 2.1273 2.1273 2.1471 2.1471 7.8065 7.8065 8.2511 8.2511 8.2925 8.2925 8.8047 8.8047 9.6252 9.6252 12.6507 12.6507 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 ( 5988 PWs) bands (ev): -63.4321 -63.4321 -35.5464 -35.5464 -34.6114 -34.6114 -34.5291 -34.5291 -23.1447 -23.1447 -17.5390 -17.5390 -16.8116 -16.8116 -16.7328 -16.7328 -6.7992 -6.7992 -6.5534 -6.5534 -6.5046 -6.5046 0.2900 0.2900 0.4506 0.4506 0.6650 0.6650 1.2742 1.2742 1.5308 1.5308 1.7153 1.7153 1.8989 1.8989 2.0340 2.0340 2.2151 2.2151 7.6305 7.6305 7.8499 7.8499 7.9972 7.9972 8.7054 8.7054 9.2300 9.2300 11.0958 11.0958 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 0.1778 ( 5989 PWs) bands (ev): -63.4321 -63.4321 -35.5481 -35.5481 -34.6145 -34.6145 -34.5290 -34.5290 -23.1412 -23.1412 -17.4845 -17.4845 -16.8172 -16.8172 -16.7310 -16.7310 -6.8104 -6.8104 -6.5621 -6.5621 -6.5234 -6.5234 0.0320 0.0320 0.4519 0.4519 0.6903 0.6903 1.0549 1.0549 1.4827 1.4827 1.5100 1.5100 2.0607 2.0607 2.0822 2.0822 2.2258 2.2258 7.7867 7.7867 7.9711 7.9711 8.0138 8.0138 8.9080 8.9080 9.4100 9.4100 11.3745 11.3745 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 0.3557 ( 5998 PWs) bands (ev): -63.4323 -63.4323 -35.5517 -35.5517 -34.6209 -34.6209 -34.5289 -34.5289 -23.1341 -23.1341 -17.3701 -17.3701 -16.8323 -16.8323 -16.7273 -16.7273 -6.8358 -6.8358 -6.5906 -6.5906 -6.5460 -6.5460 -0.4870 -0.4870 0.4720 0.4720 0.7140 0.7140 0.7748 0.7748 1.1826 1.1826 1.5173 1.5173 2.0637 2.0637 2.1644 2.1644 2.2976 2.2976 8.0034 8.0034 8.1069 8.1069 8.2713 8.2713 9.0205 9.0205 9.9021 9.9021 12.1751 12.1751 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 0.8427 0.8427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5335 ( 6012 PWs) bands (ev): -63.4331 -63.4331 -35.5536 -35.5536 -34.6241 -34.6241 -34.5288 -34.5288 -23.1306 -23.1306 -17.3091 -17.3091 -16.8428 -16.8428 -16.7254 -16.7254 -6.8500 -6.8500 -6.6084 -6.6084 -6.5519 -6.5519 -0.7384 -0.7384 0.5207 0.5207 0.5441 0.5441 0.9158 0.9158 0.9475 0.9475 1.5367 1.5367 2.0520 2.0520 2.1689 2.1689 2.3344 2.3344 8.0099 8.0099 8.2649 8.2649 8.4205 8.4205 9.0352 9.0352 10.1198 10.1198 13.1186 13.1187 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 0.0000 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 ( 5992 PWs) bands (ev): -63.4324 -63.4324 -35.5469 -35.5469 -34.6119 -34.6119 -34.5300 -34.5300 -23.1422 -23.1422 -17.5338 -17.5338 -16.7940 -16.7940 -16.7364 -16.7364 -6.7976 -6.7976 -6.5531 -6.5531 -6.5006 -6.5006 0.2097 0.2097 0.4779 0.4779 0.6741 0.6741 1.0965 1.0965 1.4565 1.4565 1.7129 1.7129 1.8182 1.8182 2.0116 2.0116 2.2011 2.2011 7.6357 7.6357 7.9614 7.9614 8.1141 8.1141 8.7076 8.7076 9.4107 9.4107 12.2011 12.2011 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 0.7592 0.7592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1778 ( 5972 PWs) bands (ev): -63.4310 -63.4310 -35.5484 -35.5484 -34.6147 -34.6147 -34.5297 -34.5297 -23.1389 -23.1389 -17.4800 -17.4800 -16.7951 -16.7951 -16.7367 -16.7367 -6.8117 -6.8117 -6.5626 -6.5626 -6.5264 -6.5264 -0.0113 -0.0113 0.4231 0.4231 0.7018 0.7018 0.8877 0.8877 1.3905 1.3905 1.5114 1.5114 2.0446 2.0446 2.0638 2.0638 2.2224 2.2224 7.7948 7.7948 8.0793 8.0793 8.1276 8.1276 8.9157 8.9157 9.6178 9.6178 12.4653 12.4653 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 0.9761 0.9761 0.5390 0.5390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3557 ( 5988 PWs) bands (ev): -63.4317 -63.4317 -35.5521 -35.5521 -34.6212 -34.6212 -34.5296 -34.5296 -23.1323 -23.1323 -17.3683 -17.3683 -16.8001 -16.8001 -16.7371 -16.7371 -6.8442 -6.8442 -6.6015 -6.6015 -6.5522 -6.5522 -0.5286 -0.5286 0.4094 0.4094 0.5610 0.5610 0.7891 0.7891 1.2052 1.2052 1.4153 1.4153 2.0800 2.0800 2.1622 2.1622 2.3622 2.3622 8.0940 8.0940 8.1262 8.1262 8.3575 8.3575 9.0595 9.0595 10.1702 10.1702 12.9458 12.9458 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 0.9326 0.9326 0.5643 0.5643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5335 ( 6004 PWs) bands (ev): -63.4326 -63.4326 -35.5540 -35.5540 -34.6245 -34.6245 -34.5296 -34.5296 -23.1290 -23.1290 -17.3096 -17.3096 -16.8047 -16.8047 -16.7374 -16.7374 -6.8628 -6.8628 -6.6254 -6.6254 -6.5576 -6.5576 -0.7824 -0.7824 0.4066 0.4066 0.4348 0.4348 0.9181 0.9181 0.9925 0.9925 1.4322 1.4322 2.0824 2.0824 2.1756 2.1756 2.4332 2.4332 8.1141 8.1141 8.2635 8.2635 8.4977 8.4977 9.0826 9.0826 10.4287 10.4287 13.1839 13.1839 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 0.7588 0.7588 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5984 PWs) bands (ev): -63.4317 -63.4317 -35.5473 -35.5473 -34.6120 -34.6120 -34.5310 -34.5310 -23.1404 -23.1404 -17.5238 -17.5238 -16.7790 -16.7790 -16.7388 -16.7388 -6.8064 -6.8064 -6.5664 -6.5664 -6.4991 -6.4991 0.1104 0.1104 0.5142 0.5142 0.6889 0.6889 1.0365 1.0365 1.4163 1.4163 1.4877 1.4877 1.8374 1.8374 1.8754 1.8754 2.3940 2.3940 7.8387 7.8387 7.8700 7.8700 8.1825 8.1825 8.9009 8.9009 9.6282 9.6282 11.8597 11.8597 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 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1778 ( 5990 PWs) bands (ev): -63.4321 -63.4321 -35.5491 -35.5491 -34.6152 -34.6152 -34.5309 -34.5309 -23.1372 -23.1372 -17.4714 -17.4714 -16.7806 -16.7806 -16.7356 -16.7356 -6.8235 -6.8235 -6.5795 -6.5795 -6.5309 -6.5309 -0.0708 -0.0708 0.4154 0.4154 0.6940 0.6940 0.9993 0.9993 1.2093 1.2093 1.2300 1.2300 2.0555 2.0555 2.0712 2.0712 2.3969 2.3969 7.9696 7.9696 8.0004 8.0004 8.1872 8.1872 9.2997 9.2997 9.6284 9.6284 12.0152 12.0152 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 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3557 ( 5981 PWs) bands (ev): -63.4313 -63.4313 -35.5524 -35.5524 -34.6214 -34.6214 -34.5305 -34.5305 -23.1309 -23.1309 -17.3633 -17.3633 -16.7854 -16.7854 -16.7292 -16.7292 -6.8612 -6.8612 -6.6140 -6.6140 -6.5812 -6.5812 -0.5631 -0.5631 0.3848 0.3848 0.7028 0.7028 0.7382 0.7382 0.9083 0.9083 1.2542 1.2542 2.2422 2.2422 2.2780 2.2780 2.3993 2.3993 8.1835 8.1835 8.2542 8.2542 8.2960 8.2960 9.6245 9.6245 9.9865 9.9865 12.4643 12.4643 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 0.0188 0.0188 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5335 ( 5964 PWs) bands (ev): -63.4301 -63.4301 -35.5540 -35.5540 -34.6243 -34.6243 -34.5302 -34.5302 -23.1277 -23.1277 -17.3071 -17.3071 -16.7891 -16.7891 -16.7259 -16.7259 -6.8819 -6.8819 -6.6370 -6.6370 -6.5980 -6.5980 -0.8148 -0.8148 0.4070 0.4070 0.5995 0.5995 0.7085 0.7085 0.7961 0.7961 1.2968 1.2968 2.3025 2.3025 2.3627 2.3627 2.3816 2.3816 8.1949 8.1949 8.4021 8.4021 8.4472 8.4472 9.6227 9.6227 10.2743 10.2743 13.0000 13.0000 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 0.0082 0.0082 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 ( 5976 PWs) bands (ev): -63.4312 -63.4312 -35.5477 -35.5477 -34.6122 -34.6122 -34.5319 -34.5319 -23.1383 -23.1383 -17.5165 -17.5165 -16.7619 -16.7619 -16.7421 -16.7421 -6.8100 -6.8100 -6.5729 -6.5729 -6.4963 -6.4963 0.0127 0.0127 0.5512 0.5512 0.6922 0.6922 0.9071 0.9071 1.3584 1.3584 1.4576 1.4576 1.7663 1.7663 1.8339 1.8339 2.4480 2.4480 7.8582 7.8582 7.9672 7.9672 8.2767 8.2767 8.9317 8.9317 9.8448 9.8448 12.7672 12.7672 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 0.1778 ( 5988 PWs) bands (ev): -63.4318 -63.4318 -35.5495 -35.5495 -34.6156 -34.6156 -34.5318 -34.5318 -23.1353 -23.1353 -17.4652 -17.4652 -16.7599 -16.7599 -16.7397 -16.7397 -6.8297 -6.8297 -6.5866 -6.5866 -6.5366 -6.5366 -0.1439 -0.1439 0.4065 0.4065 0.6966 0.6966 0.9070 0.9070 1.1190 1.1190 1.1822 1.1822 2.0459 2.0459 2.0595 2.0595 2.4524 2.4524 7.9853 7.9853 8.0879 8.0879 8.2827 8.2827 9.3308 9.3308 9.8619 9.8619 12.7896 12.7896 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3557 ( 5986 PWs) bands (ev): -63.4316 -63.4316 -35.5529 -35.5529 -34.6218 -34.6218 -34.5315 -34.5315 -23.1293 -23.1293 -17.3602 -17.3602 -16.7566 -16.7566 -16.7350 -16.7350 -6.8737 -6.8737 -6.6246 -6.6246 -6.5998 -6.5998 -0.6148 -0.6148 0.3240 0.3240 0.6710 0.6710 0.7041 0.7041 0.8786 0.8786 1.1551 1.1551 2.2698 2.2698 2.3334 2.3334 2.4608 2.4608 8.2562 8.2562 8.2867 8.2867 8.3690 8.3690 9.7660 9.7660 10.1692 10.1692 12.8598 12.8598 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 = 0.3333-0.5000-0.5335 ( 5960 PWs) bands (ev): -63.4299 -63.4299 -35.5544 -35.5544 -34.6247 -34.6247 -34.5311 -34.5311 -23.1263 -23.1263 -17.3062 -17.3062 -16.7555 -16.7555 -16.7327 -16.7327 -6.8983 -6.8983 -6.6542 -6.6542 -6.6171 -6.6171 -0.8646 -0.8646 0.3200 0.3200 0.5564 0.5564 0.7032 0.7032 0.7676 0.7676 1.2112 1.2112 2.3448 2.3448 2.4369 2.4369 2.4581 2.4581 8.2893 8.2893 8.4210 8.4210 8.5103 8.5103 9.7905 9.7905 10.4764 10.4764 12.9688 12.9691 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 ( 5976 PWs) bands (ev): -63.4309 -63.4309 -35.5481 -35.5481 -34.6126 -34.6126 -34.5327 -34.5327 -23.1363 -23.1363 -17.5083 -17.5083 -16.7472 -16.7472 -16.7430 -16.7430 -6.8165 -6.8165 -6.5827 -6.5827 -6.4937 -6.4937 -0.0957 -0.0957 0.5947 0.5947 0.6918 0.6918 0.8029 0.8029 1.3475 1.3475 1.3823 1.3823 1.7397 1.7397 1.7413 1.7413 2.5288 2.5288 7.9505 7.9505 7.9821 7.9821 8.3673 8.3673 8.9736 8.9736 10.0931 10.0931 12.9569 12.9569 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 0.1778 ( 6016 PWs) bands (ev): -63.4334 -63.4334 -35.5502 -35.5502 -34.6163 -34.6163 -34.5330 -34.5330 -23.1335 -23.1335 -17.4582 -17.4582 -16.7436 -16.7436 -16.7394 -16.7394 -6.8386 -6.8386 -6.5977 -6.5977 -6.5426 -6.5426 -0.2323 -0.2323 0.4076 0.4076 0.6952 0.6952 0.8861 0.8861 1.0437 1.0437 1.0656 1.0656 2.0373 2.0373 2.0504 2.0504 2.5345 2.5345 8.0674 8.0674 8.0990 8.0990 8.3652 8.3652 9.3965 9.3965 10.0922 10.0922 12.9245 12.9245 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 0.9899 0.9899 0.9054 0.9054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3557 ( 5960 PWs) bands (ev): -63.4299 -63.4299 -35.5532 -35.5532 -34.6220 -34.6220 -34.5321 -34.5321 -23.1278 -23.1278 -17.3563 -17.3563 -16.7363 -16.7363 -16.7321 -16.7321 -6.8885 -6.8885 -6.6316 -6.6316 -6.6276 -6.6276 -0.6729 -0.6729 0.2703 0.2703 0.7007 0.7007 0.7283 0.7283 0.7458 0.7458 1.0511 1.0511 2.3376 2.3376 2.3535 2.3535 2.5464 2.5464 8.3412 8.3412 8.3539 8.3539 8.4047 8.4047 10.1010 10.1010 10.1885 10.1885 12.8508 12.8510 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 =-0.5000-0.5000-0.5335 ( 5912 PWs) bands (ev): -63.4268 -63.4268 -35.5545 -35.5545 -34.6246 -34.6246 -34.5314 -34.5314 -23.1250 -23.1250 -17.3045 -17.3045 -16.7326 -16.7326 -16.7284 -16.7284 -6.9168 -6.9168 -6.6712 -6.6712 -6.6425 -6.6425 -0.9179 -0.9179 0.2521 0.2521 0.6123 0.6123 0.6259 0.6259 0.7062 0.7062 1.1320 1.1320 2.4444 2.4444 2.4614 2.4614 2.5533 2.5533 8.3908 8.3908 8.4948 8.4948 8.5365 8.5365 10.1067 10.1067 10.5582 10.5582 12.8243 12.8362 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 8.1297 ev ! total energy = -376.47283216 Ry Harris-Foulkes estimate = -376.47283216 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.99833752 Ry hartree contribution = 122.29427797 Ry xc contribution = -59.91925950 Ry ewald contribution = -233.84912398 Ry smearing contrib. (-TS) = -0.00038913 Ry convergence has been achieved in 12 iterations Writing output data file KCrF3.save init_run : 1.76s CPU 2.06s WALL ( 1 calls) electrons : 53.35s CPU 54.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.66s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.38s CPU 46.60s WALL ( 12 calls) sum_band : 7.45s CPU 7.53s WALL ( 12 calls) v_of_rho : 0.04s 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 : 0.48s CPU 0.48s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 1000 calls) cegterg : 43.25s CPU 43.77s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 480 calls) addusdens : 0.25s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 30.80s CPU 31.19s WALL ( 1759 calls) s_psi : 0.86s CPU 1.02s WALL ( 1759 calls) g_psi : 0.06s CPU 0.08s WALL ( 1239 calls) cdiaghg : 8.23s CPU 8.23s WALL ( 1719 calls) cegterg:over : 1.31s CPU 1.31s WALL ( 1239 calls) cegterg:upda : 1.04s CPU 1.14s WALL ( 1239 calls) cegterg:last : 0.48s CPU 0.45s WALL ( 480 calls) cdiaghg:chol : 0.59s CPU 0.50s WALL ( 1719 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 1719 calls) cdiaghg:para : 0.38s CPU 0.46s WALL ( 3438 calls) Called by h_psi: h_psi:vloc : 27.56s CPU 28.00s WALL ( 1759 calls) h_psi:vnl : 3.13s CPU 3.07s WALL ( 1759 calls) add_vuspsi : 1.50s CPU 1.43s WALL ( 1759 calls) General routines calbec : 2.14s CPU 2.16s WALL ( 2239 calls) fft : 0.06s CPU 0.06s WALL ( 243 calls) fftw : 31.30s CPU 31.88s WALL ( 294624 calls) Parallel routines fft_scatter : 11.53s CPU 11.38s WALL ( 294867 calls) PWSCF : 0m58.69s CPU 1m 3.01s WALL This run was terminated on: 17:26:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=