Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 32 9 2293 1084 164 Max 53 33 10 2299 1111 168 Sum 3813 2335 661 165399 79067 11897 bravais-lattice index = 14 lattice parameter (alat) = 13.0065 a.u. unit-cell volume = 1656.2012 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.006533 celldm(2)= 1.000000 celldm(3)= 0.938141 celldm(4)= 0.326344 celldm(5)= 0.326344 celldm(6)= 0.499675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.499675 0.866213 0.000000 ) a(3) = ( 0.306157 0.176837 0.868968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.576850 -0.234933 ) b(2) = ( 0.000000 1.154450 -0.234933 ) b(3) = ( 0.000000 0.000000 1.150791 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2876977), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5753953), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886126 -0.0587332), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886126 0.2289645), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886126 -0.6341285), wk = 0.0312500 k( 7) = ( 0.0000000 0.2886126 -0.3464309), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5772251 0.1174664), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5772251 0.4051640), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5772251 -0.4579289), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1442124 -0.0587332), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1442124 0.2289645), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1442124 -0.6341285), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1442124 -0.3464309), wk = 0.0312500 k( 15) = ( 0.2500000 0.1444002 -0.1174664), wk = 0.0312500 k( 16) = ( 0.2500000 0.1444002 0.1702313), wk = 0.0312500 k( 17) = ( 0.2500000 0.1444002 -0.6928617), wk = 0.0312500 k( 18) = ( 0.2500000 0.1444002 -0.4051640), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7214376 0.0587332), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7214376 0.3464309), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7214376 -0.5166621), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7214376 -0.2289645), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4328250 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4328250 0.2876977), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4328250 -0.5753953), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4328250 -0.2876977), wk = 0.0312500 k( 27) = ( -0.5000000 0.2884248 0.1174664), wk = 0.0156250 k( 28) = ( -0.5000000 0.2884248 0.4051640), wk = 0.0312500 k( 29) = ( -0.5000000 0.2884248 -0.4579289), wk = 0.0156250 k( 30) = ( -0.5000000 0.5770374 0.0587332), wk = 0.0312500 k( 31) = ( -0.5000000 0.5770374 0.3464309), wk = 0.0312500 k( 32) = ( -0.5000000 0.5770374 -0.5166621), wk = 0.0312500 k( 33) = ( -0.5000000 0.5770374 -0.2289645), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2888003 0.2349328), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2888003 0.5226304), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2888003 -0.3404626), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 165399 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 79067 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 294, 76) NL pseudopotentials 0.41 Mb ( 147, 184) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2299) G-vector shells 0.02 Mb ( 2228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 294, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.43 Mb ( 184, 2, 76) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.99953, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -208.49856304 Ry Harris-Foulkes estimate = -210.03889588 Ry estimated scf accuracy < 2.34254002 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 2.9 total cpu time spent up to now is 29.1 secs total energy = -208.83161284 Ry Harris-Foulkes estimate = -209.66627842 Ry estimated scf accuracy < 1.55044313 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.3 secs total energy = -209.19359380 Ry Harris-Foulkes estimate = -209.28348321 Ry estimated scf accuracy < 0.19162628 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.7 secs total energy = -209.22839527 Ry Harris-Foulkes estimate = -209.25620684 Ry estimated scf accuracy < 0.06573377 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.2 total cpu time spent up to now is 57.5 secs total energy = -209.24143853 Ry Harris-Foulkes estimate = -209.24324075 Ry estimated scf accuracy < 0.00390647 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 3.6 total cpu time spent up to now is 68.9 secs total energy = -209.24232974 Ry Harris-Foulkes estimate = -209.24242908 Ry estimated scf accuracy < 0.00021121 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -209.24238147 Ry Harris-Foulkes estimate = -209.24238784 Ry estimated scf accuracy < 0.00001564 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.5 secs total energy = -209.24238556 Ry Harris-Foulkes estimate = -209.24238579 Ry estimated scf accuracy < 0.00000089 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -209.24238579 Ry Harris-Foulkes estimate = -209.24238579 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 108.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9873 PWs) bands (ev): -16.7770 -16.7770 -16.5487 -16.5487 -15.6950 -15.6950 -14.7675 -14.7675 -13.4201 -13.4201 -12.7864 -12.7864 -12.0503 -12.0503 -9.8955 -9.8955 -9.5204 -9.5204 -8.9262 -8.9262 -6.9200 -6.9200 -5.7261 -5.7261 -5.1159 -5.1159 -4.9129 -4.9129 -4.5786 -4.5786 -4.5325 -4.5325 -3.5367 -3.5367 -3.3852 -3.3852 -3.1122 -3.1122 -2.7084 -2.7084 -2.7064 -2.7064 -2.4525 -2.4525 -2.2859 -2.2859 -1.9963 -1.9963 -1.7014 -1.7014 -1.5826 -1.5826 -1.4238 -1.4238 -1.2622 -1.2622 -0.8641 -0.8641 -0.5438 -0.5438 -0.2553 -0.2553 0.0961 0.0961 4.2419 4.2419 4.5227 4.5227 5.7953 5.7953 6.3235 6.3235 6.4800 6.4800 7.2300 7.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2877 ( 9898 PWs) bands (ev): -16.7583 -16.7583 -16.5472 -16.5472 -15.6857 -15.6857 -14.8453 -14.8453 -13.4122 -13.4122 -12.7857 -12.7857 -12.0084 -12.0084 -9.8393 -9.8393 -9.5203 -9.5203 -8.9442 -8.9442 -6.8817 -6.8817 -5.8643 -5.8643 -5.1200 -5.1200 -4.9997 -4.9997 -4.5978 -4.5978 -4.3847 -4.3847 -3.4946 -3.4946 -3.4453 -3.4453 -2.8958 -2.8958 -2.7720 -2.7720 -2.6419 -2.6419 -2.4323 -2.4323 -2.2679 -2.2679 -2.0573 -2.0573 -1.8826 -1.8826 -1.6667 -1.6667 -1.4497 -1.4497 -1.2946 -1.2946 -0.8159 -0.8159 -0.5629 -0.5629 -0.1761 -0.1761 0.1315 0.1315 4.4275 4.4275 4.6538 4.6538 5.7898 5.7898 6.2313 6.2313 6.5091 6.5092 6.8975 6.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5754 ( 9922 PWs) bands (ev): -16.7389 -16.7389 -16.5459 -16.5459 -15.6734 -15.6734 -14.9243 -14.9243 -13.4049 -13.4049 -12.7850 -12.7850 -11.9688 -11.9688 -9.7791 -9.7791 -9.5203 -9.5203 -8.9639 -8.9639 -6.8425 -6.8425 -5.9635 -5.9635 -5.1455 -5.1455 -5.1138 -5.1138 -4.6321 -4.6321 -4.2232 -4.2232 -3.4576 -3.4576 -3.3688 -3.3688 -2.8224 -2.8224 -2.8016 -2.8016 -2.5789 -2.5789 -2.3587 -2.3587 -2.2593 -2.2593 -2.1331 -2.1331 -1.9505 -1.9505 -1.7564 -1.7564 -1.5442 -1.5442 -1.4641 -1.4641 -0.8602 -0.8602 -0.4356 -0.4356 -0.0984 -0.0984 0.1803 0.1803 4.6849 4.6849 4.7744 4.7744 5.7868 5.7868 6.4288 6.4288 6.4589 6.4589 6.5392 6.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886-0.0587 ( 9888 PWs) bands (ev): -16.7564 -16.7564 -16.5635 -16.5635 -15.6952 -15.6952 -14.7862 -14.7862 -13.4106 -13.4106 -12.8095 -12.8095 -12.0384 -12.0384 -9.8578 -9.8578 -9.5342 -9.5342 -8.9063 -8.9063 -6.8687 -6.8687 -5.7548 -5.7548 -5.0933 -5.0933 -4.9325 -4.9325 -4.6321 -4.6321 -4.4679 -4.4679 -3.6215 -3.6215 -3.3629 -3.3629 -3.1958 -3.1958 -2.9181 -2.9181 -2.5481 -2.5481 -2.4311 -2.4311 -2.2599 -2.2599 -1.9571 -1.9571 -1.7280 -1.7280 -1.6808 -1.6808 -1.4910 -1.4910 -1.1568 -1.1568 -0.7946 -0.7946 -0.5468 -0.5468 -0.2149 -0.2149 0.0435 0.0435 4.2464 4.2464 4.5575 4.5575 5.9763 5.9763 6.4295 6.4295 6.6167 6.6167 7.2525 7.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886 0.2290 ( 9889 PWs) bands (ev): -16.7448 -16.7448 -16.5582 -16.5582 -15.6953 -15.6953 -14.8264 -14.8264 -13.4201 -13.4201 -12.8063 -12.8063 -12.0157 -12.0157 -9.8144 -9.8144 -9.5449 -9.5449 -8.9292 -8.9292 -6.8681 -6.8681 -5.7874 -5.7874 -5.0931 -5.0931 -4.8396 -4.8396 -4.6171 -4.6171 -4.3856 -4.3856 -3.6409 -3.6409 -3.5311 -3.5311 -2.9721 -2.9721 -2.8788 -2.8788 -2.5021 -2.5021 -2.3677 -2.3677 -2.2805 -2.2805 -1.9907 -1.9907 -1.9079 -1.9079 -1.6917 -1.6917 -1.5219 -1.5219 -1.3193 -1.3193 -0.8362 -0.8362 -0.6498 -0.6498 -0.2014 -0.2014 0.0654 0.0654 4.5722 4.5722 4.7538 4.7538 5.9654 5.9654 6.4523 6.4523 6.5043 6.5043 6.8655 6.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886-0.6341 ( 9887 PWs) bands (ev): -16.7252 -16.7252 -16.5568 -16.5568 -15.6840 -15.6840 -14.9054 -14.9054 -13.4132 -13.4132 -12.8042 -12.8042 -11.9754 -11.9754 -9.7550 -9.7550 -9.5453 -9.5453 -8.9491 -8.9491 -6.8268 -6.8268 -5.9076 -5.9076 -5.1147 -5.1147 -4.9523 -4.9523 -4.6419 -4.6419 -4.2302 -4.2302 -3.5939 -3.5939 -3.4594 -3.4594 -2.9333 -2.9333 -2.7975 -2.7975 -2.4980 -2.4980 -2.3490 -2.3490 -2.2230 -2.2230 -2.1719 -2.1719 -1.9020 -1.9020 -1.7790 -1.7790 -1.5996 -1.5996 -1.4786 -1.4786 -0.8708 -0.8708 -0.5234 -0.5234 -0.1372 -0.1372 0.1182 0.1182 4.8258 4.8258 4.8713 4.8713 5.9746 5.9746 6.3993 6.3993 6.5373 6.5373 6.5919 6.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2886-0.3464 ( 9884 PWs) bands (ev): -16.7372 -16.7372 -16.5620 -16.5620 -15.6852 -15.6852 -14.8646 -14.8646 -13.4039 -13.4039 -12.8074 -12.8074 -11.9966 -11.9966 -9.8016 -9.8016 -9.5345 -9.5345 -8.9241 -8.9241 -6.8277 -6.8277 -5.8865 -5.8865 -5.1188 -5.1188 -4.9934 -4.9934 -4.6433 -4.6433 -4.3625 -4.3625 -3.5879 -3.5879 -3.4117 -3.4117 -2.9727 -2.9727 -2.8787 -2.8787 -2.5435 -2.5435 -2.4303 -2.4303 -2.2374 -2.2374 -2.0857 -2.0857 -1.8457 -1.8457 -1.7553 -1.7553 -1.4959 -1.4959 -1.2558 -1.2558 -0.7895 -0.7895 -0.4807 -0.4807 -0.1514 -0.1514 0.0764 0.0764 4.4312 4.4312 4.6844 4.6844 5.9847 5.9847 6.3509 6.3509 6.5692 6.5692 7.0135 7.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5772 0.1175 ( 9882 PWs) bands (ev): -16.7316 -16.7316 -16.5824 -16.5824 -15.6954 -15.6954 -14.8046 -14.8046 -13.4012 -13.4012 -12.8339 -12.8339 -12.0238 -12.0238 -9.8242 -9.8242 -9.5461 -9.5461 -8.8868 -8.8868 -6.8115 -6.8115 -5.7770 -5.7770 -5.0526 -5.0526 -4.9723 -4.9723 -4.6923 -4.6923 -4.4146 -4.4146 -3.7215 -3.7215 -3.3024 -3.3024 -3.2577 -3.2577 -2.9810 -2.9810 -2.6390 -2.6390 -2.3265 -2.3265 -2.2604 -2.2604 -1.9168 -1.9168 -1.7539 -1.7539 -1.7108 -1.7108 -1.5845 -1.5845 -1.1011 -1.1011 -0.7380 -0.7380 -0.4799 -0.4799 -0.1880 -0.1880 -0.0329 -0.0329 4.2535 4.2535 4.5792 4.5792 6.2273 6.2273 6.3373 6.3373 7.0759 7.0759 7.1399 7.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5772 0.4052 ( 9902 PWs) bands (ev): -16.7205 -16.7205 -16.5763 -16.5763 -15.6950 -15.6950 -14.8457 -14.8457 -13.4124 -13.4124 -12.8255 -12.8255 -12.0056 -12.0056 -9.7754 -9.7754 -9.5601 -9.5601 -8.9091 -8.9091 -6.8132 -6.8132 -5.8122 -5.8122 -5.0892 -5.0892 -4.8335 -4.8335 -4.6670 -4.6670 -4.3589 -4.3589 -3.6913 -3.6913 -3.5205 -3.5205 -3.0335 -3.0335 -2.9520 -2.9520 -2.5686 -2.5686 -2.3321 -2.3321 -2.2332 -2.2332 -2.0102 -2.0102 -1.8175 -1.8175 -1.7508 -1.7508 -1.6193 -1.6193 -1.2755 -1.2755 -0.7862 -0.7862 -0.5689 -0.5689 -0.2103 -0.2103 0.0218 0.0218 4.5781 4.5781 4.7662 4.7662 6.2176 6.2176 6.3601 6.3601 6.8090 6.8090 7.0236 7.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5772-0.4579 ( 9868 PWs) bands (ev): -16.7092 -16.7092 -16.5701 -16.5701 -15.6942 -15.6942 -14.8869 -14.8869 -13.4198 -13.4198 -12.8260 -12.8260 -11.9811 -11.9811 -9.7339 -9.7339 -9.5665 -9.5665 -8.9341 -8.9341 -6.8142 -6.8142 -5.8336 -5.8336 -5.0589 -5.0589 -4.8114 -4.8114 -4.6636 -4.6636 -4.2388 -4.2388 -3.7432 -3.7432 -3.5087 -3.5087 -2.9112 -2.9112 -2.9112 -2.9112 -2.5376 -2.5376 -2.3421 -2.3421 -2.2189 -2.2189 -2.0885 -2.0885 -1.8284 -1.8284 -1.7682 -1.7682 -1.7136 -1.7136 -1.5078 -1.5078 -0.8194 -0.8194 -0.7004 -0.7004 -0.1791 -0.1791 0.0923 0.0923 4.9626 4.9626 4.9765 4.9765 6.2138 6.2138 6.3358 6.3358 6.5747 6.5747 6.7097 6.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1442-0.0587 ( 9888 PWs) bands (ev): -16.7564 -16.7564 -16.5635 -16.5635 -15.6952 -15.6952 -14.7862 -14.7862 -13.4106 -13.4106 -12.8095 -12.8095 -12.0384 -12.0384 -9.8578 -9.8578 -9.5342 -9.5342 -8.9063 -8.9063 -6.8687 -6.8687 -5.7548 -5.7548 -5.0933 -5.0933 -4.9325 -4.9325 -4.6321 -4.6321 -4.4679 -4.4679 -3.6215 -3.6215 -3.3629 -3.3629 -3.1958 -3.1958 -2.9181 -2.9181 -2.5481 -2.5481 -2.4311 -2.4311 -2.2599 -2.2599 -1.9571 -1.9571 -1.7280 -1.7280 -1.6808 -1.6808 -1.4910 -1.4910 -1.1568 -1.1568 -0.7946 -0.7946 -0.5468 -0.5468 -0.2149 -0.2149 0.0435 0.0435 4.2464 4.2464 4.5575 4.5575 5.9763 5.9763 6.4295 6.4295 6.6167 6.6167 7.2525 7.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1442 0.2290 ( 9889 PWs) bands (ev): -16.7448 -16.7448 -16.5582 -16.5582 -15.6953 -15.6953 -14.8264 -14.8264 -13.4201 -13.4201 -12.8063 -12.8063 -12.0157 -12.0157 -9.8144 -9.8144 -9.5449 -9.5449 -8.9292 -8.9292 -6.8681 -6.8681 -5.7874 -5.7874 -5.0931 -5.0931 -4.8396 -4.8396 -4.6171 -4.6171 -4.3856 -4.3856 -3.6409 -3.6409 -3.5311 -3.5311 -2.9721 -2.9721 -2.8788 -2.8788 -2.5021 -2.5021 -2.3677 -2.3677 -2.2805 -2.2805 -1.9907 -1.9907 -1.9079 -1.9079 -1.6917 -1.6917 -1.5219 -1.5219 -1.3193 -1.3193 -0.8362 -0.8362 -0.6498 -0.6498 -0.2014 -0.2014 0.0654 0.0654 4.5722 4.5722 4.7538 4.7538 5.9654 5.9654 6.4523 6.4523 6.5043 6.5043 6.8655 6.8655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1442-0.6341 ( 9887 PWs) bands (ev): -16.7252 -16.7252 -16.5568 -16.5568 -15.6840 -15.6840 -14.9054 -14.9054 -13.4132 -13.4132 -12.8042 -12.8042 -11.9754 -11.9754 -9.7550 -9.7550 -9.5453 -9.5453 -8.9491 -8.9491 -6.8268 -6.8268 -5.9076 -5.9076 -5.1147 -5.1147 -4.9523 -4.9523 -4.6419 -4.6419 -4.2302 -4.2302 -3.5939 -3.5939 -3.4594 -3.4594 -2.9333 -2.9333 -2.7975 -2.7975 -2.4980 -2.4980 -2.3490 -2.3490 -2.2230 -2.2230 -2.1719 -2.1719 -1.9020 -1.9020 -1.7790 -1.7790 -1.5996 -1.5996 -1.4786 -1.4786 -0.8708 -0.8708 -0.5234 -0.5234 -0.1372 -0.1372 0.1182 0.1182 4.8258 4.8258 4.8713 4.8713 5.9746 5.9746 6.3993 6.3993 6.5373 6.5373 6.5919 6.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1442-0.3464 ( 9884 PWs) bands (ev): -16.7372 -16.7372 -16.5620 -16.5620 -15.6852 -15.6852 -14.8646 -14.8646 -13.4039 -13.4039 -12.8074 -12.8074 -11.9966 -11.9966 -9.8016 -9.8016 -9.5345 -9.5345 -8.9241 -8.9241 -6.8277 -6.8277 -5.8865 -5.8865 -5.1188 -5.1188 -4.9934 -4.9934 -4.6433 -4.6433 -4.3625 -4.3625 -3.5879 -3.5879 -3.4117 -3.4117 -2.9727 -2.9727 -2.8787 -2.8787 -2.5435 -2.5435 -2.4303 -2.4303 -2.2374 -2.2374 -2.0857 -2.0857 -1.8457 -1.8457 -1.7553 -1.7553 -1.4959 -1.4959 -1.2558 -1.2558 -0.7895 -0.7895 -0.4807 -0.4807 -0.1514 -0.1514 0.0764 0.0764 4.4312 4.4312 4.6844 4.6844 5.9847 5.9847 6.3509 6.3509 6.5692 6.5692 7.0135 7.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1444-0.1175 ( 9900 PWs) bands (ev): -16.7423 -16.7423 -16.5725 -16.5725 -15.7000 -15.7000 -14.8060 -14.8060 -13.4047 -13.4047 -12.7907 -12.7907 -12.0304 -12.0304 -9.8550 -9.8550 -9.5114 -9.5114 -8.9006 -8.9006 -6.9358 -6.9358 -5.8201 -5.8201 -5.0621 -5.0621 -5.0278 -5.0278 -4.6067 -4.6067 -4.4845 -4.4845 -3.5128 -3.5128 -3.4131 -3.4131 -3.2648 -3.2648 -2.8133 -2.8133 -2.5208 -2.5208 -2.3712 -2.3712 -2.2716 -2.2716 -1.9347 -1.9347 -1.7985 -1.7985 -1.7155 -1.7155 -1.4170 -1.4170 -1.1073 -1.1073 -0.7695 -0.7695 -0.5561 -0.5561 -0.2218 -0.2218 0.0969 0.0969 4.2214 4.2214 4.5204 4.5204 6.0761 6.0761 6.5081 6.5081 6.6310 6.6310 7.2410 7.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1444 0.1702 ( 9921 PWs) bands (ev): -16.7372 -16.7372 -16.5644 -16.5644 -15.7094 -15.7094 -14.8080 -14.8080 -13.4313 -13.4313 -12.7863 -12.7863 -12.0258 -12.0258 -9.8257 -9.8257 -9.5325 -9.5325 -8.9292 -8.9292 -6.9684 -6.9684 -5.7432 -5.7432 -5.0355 -5.0355 -4.8191 -4.8191 -4.5608 -4.5608 -4.4191 -4.4191 -3.7595 -3.7595 -3.4688 -3.4688 -3.0412 -3.0412 -2.7707 -2.7707 -2.4354 -2.4354 -2.3227 -2.3227 -2.2870 -2.2870 -1.9726 -1.9726 -1.8707 -1.8707 -1.7938 -1.7938 -1.4327 -1.4327 -1.3688 -1.3688 -0.8959 -0.8959 -0.6911 -0.6911 -0.2920 -0.2920 0.0847 0.0847 4.6625 4.6625 4.7857 4.7857 6.0664 6.0664 6.4253 6.4253 6.6768 6.6768 6.7957 6.7957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1444-0.6929 ( 9866 PWs) bands (ev): -16.7157 -16.7157 -16.5650 -16.5650 -15.6993 -15.6993 -14.8864 -14.8864 -13.4230 -13.4230 -12.7855 -12.7855 -11.9849 -11.9849 -9.7662 -9.7662 -9.5325 -9.5325 -8.9491 -8.9491 -6.9345 -6.9345 -5.8725 -5.8725 -5.0334 -5.0334 -4.9389 -4.9389 -4.5877 -4.5877 -4.2605 -4.2605 -3.6921 -3.6921 -3.4280 -3.4280 -2.8620 -2.8620 -2.8124 -2.8124 -2.4830 -2.4830 -2.3093 -2.3093 -2.2474 -2.2474 -2.1604 -2.1604 -1.8882 -1.8882 -1.7922 -1.7922 -1.6282 -1.6282 -1.3934 -1.3934 -0.8731 -0.8731 -0.6574 -0.6574 -0.1812 -0.1812 0.1276 0.1276 4.8322 4.8322 4.9370 4.9370 6.0898 6.0898 6.3817 6.3817 6.5730 6.5730 6.6749 6.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1444-0.4052 ( 9856 PWs) bands (ev): -16.7208 -16.7208 -16.5734 -16.5734 -15.6894 -15.6894 -14.8844 -14.8844 -13.3973 -13.3973 -12.7900 -12.7900 -11.9888 -11.9888 -9.7978 -9.7978 -9.5113 -9.5113 -8.9182 -8.9182 -6.9017 -6.9017 -5.9316 -5.9316 -5.1575 -5.1575 -5.0273 -5.0273 -4.6319 -4.6319 -4.3745 -4.3745 -3.4812 -3.4812 -3.4648 -3.4648 -2.9541 -2.9541 -2.8403 -2.8403 -2.5544 -2.5544 -2.3231 -2.3231 -2.2681 -2.2681 -2.1103 -2.1103 -1.9001 -1.9001 -1.7431 -1.7431 -1.4214 -1.4214 -1.2715 -1.2715 -0.7236 -0.7236 -0.4976 -0.4976 -0.1332 -0.1332 0.1272 0.1272 4.3749 4.3749 4.6463 4.6463 6.1043 6.1043 6.4662 6.4662 6.6228 6.6228 7.0084 7.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7214 0.0587 ( 9886 PWs) bands (ev): -16.7134 -16.7134 -16.5954 -16.5954 -15.7002 -15.7002 -14.8242 -14.8242 -13.3970 -13.3970 -12.8123 -12.8123 -12.0180 -12.0180 -9.8183 -9.8183 -9.5256 -9.5256 -8.8805 -8.8805 -6.8842 -6.8842 -5.8386 -5.8386 -5.1125 -5.1125 -4.9635 -4.9635 -4.6607 -4.6607 -4.4489 -4.4489 -3.6243 -3.6243 -3.3505 -3.3505 -3.3025 -3.3025 -2.9672 -2.9672 -2.4957 -2.4957 -2.3468 -2.3468 -2.1895 -2.1895 -1.9261 -1.9261 -1.8437 -1.8437 -1.7576 -1.7576 -1.4965 -1.4965 -1.0392 -1.0392 -0.6995 -0.6995 -0.4992 -0.4992 -0.2374 -0.2374 0.0505 0.0505 4.2433 4.2433 4.5392 4.5392 6.2690 6.2690 6.5768 6.5768 6.8487 6.8487 7.3387 7.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7214 0.3464 ( 9881 PWs) bands (ev): -16.7106 -16.7106 -16.5848 -16.5848 -15.7094 -15.7094 -14.8274 -14.8274 -13.4215 -13.4215 -12.8090 -12.8090 -12.0143 -12.0143 -9.7873 -9.7873 -9.5464 -9.5464 -8.9082 -8.9082 -6.9219 -6.9219 -5.7725 -5.7725 -5.0103 -5.0103 -4.8297 -4.8297 -4.6123 -4.6123 -4.3827 -4.3827 -3.7127 -3.7127 -3.5619 -3.5619 -3.0771 -3.0771 -2.9167 -2.9167 -2.4125 -2.4125 -2.3518 -2.3518 -2.1509 -2.1509 -2.0265 -2.0265 -1.9286 -1.9286 -1.7634 -1.7634 -1.4674 -1.4674 -1.3565 -1.3565 -0.8840 -0.8840 -0.5837 -0.5837 -0.2861 -0.2861 0.0396 0.0396 4.6803 4.6803 4.7885 4.7885 6.2721 6.2722 6.6005 6.6005 6.8261 6.8261 6.8737 6.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7214-0.5167 ( 9890 PWs) bands (ev): -16.6973 -16.6973 -16.5806 -16.5806 -15.7094 -15.7094 -14.8678 -14.8678 -13.4311 -13.4311 -12.8058 -12.8058 -11.9916 -11.9916 -9.7415 -9.7415 -9.5570 -9.5570 -8.9334 -8.9334 -6.9234 -6.9234 -5.7923 -5.7923 -5.0152 -5.0152 -4.7670 -4.7670 -4.6003 -4.6003 -4.2652 -4.2652 -3.8022 -3.8022 -3.5032 -3.5032 -2.9836 -2.9836 -2.8440 -2.8440 -2.4274 -2.4274 -2.3461 -2.3461 -2.2237 -2.2237 -2.0474 -2.0474 -1.9816 -1.9816 -1.7541 -1.7541 -1.6494 -1.6494 -1.4367 -1.4367 -0.9135 -0.9135 -0.6960 -0.6960 -0.2553 -0.2553 0.0818 0.0818 4.9925 4.9925 5.0455 5.0455 6.3094 6.3094 6.4142 6.4142 6.5672 6.5672 6.7133 6.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7214-0.2290 ( 9878 PWs) bands (ev): -16.7002 -16.7002 -16.5914 -16.5914 -15.6995 -15.6995 -14.8656 -14.8656 -13.4054 -13.4054 -12.8092 -12.8092 -11.9962 -11.9962 -9.7736 -9.7736 -9.5364 -9.5364 -8.9031 -8.9031 -6.8848 -6.8848 -5.8770 -5.8770 -5.0479 -5.0479 -4.9447 -4.9447 -4.6478 -4.6478 -4.3687 -4.3687 -3.6027 -3.6027 -3.5576 -3.5576 -3.0144 -3.0144 -2.9297 -2.9297 -2.4986 -2.4986 -2.3193 -2.3193 -2.1574 -2.1574 -2.0788 -2.0788 -1.9562 -1.9562 -1.7250 -1.7250 -1.4948 -1.4948 -1.2948 -1.2948 -0.7091 -0.7091 -0.5870 -0.5870 -0.2300 -0.2300 0.0954 0.0954 4.5392 4.5392 4.7156 4.7156 6.3138 6.3138 6.5463 6.5463 6.7546 6.7546 7.0437 7.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4328 0.0000 ( 9927 PWs) bands (ev): -16.7319 -16.7319 -16.5820 -16.5820 -15.6954 -15.6954 -14.8047 -14.8047 -13.4035 -13.4035 -12.8281 -12.8281 -12.0285 -12.0285 -9.8192 -9.8192 -9.5493 -9.5493 -8.8868 -8.8868 -6.8124 -6.8124 -5.7793 -5.7793 -5.1088 -5.1088 -4.9039 -4.9039 -4.6864 -4.6864 -4.4181 -4.4181 -3.7351 -3.7351 -3.2961 -3.2961 -3.2585 -3.2585 -3.0044 -3.0044 -2.5863 -2.5863 -2.4344 -2.4344 -2.1791 -2.1791 -1.9375 -1.9375 -1.7699 -1.7699 -1.6828 -1.6828 -1.5890 -1.5890 -1.0556 -1.0556 -0.6920 -0.6920 -0.5793 -0.5793 -0.2336 -0.2336 0.0242 0.0242 4.2690 4.2690 4.5825 4.5825 6.2318 6.2318 6.3065 6.3065 7.0745 7.0745 7.1594 7.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4328 0.2877 ( 9872 PWs) bands (ev): -16.7207 -16.7207 -16.5760 -16.5760 -15.6951 -15.6951 -14.8458 -14.8458 -13.4103 -13.4103 -12.8298 -12.8298 -12.0025 -12.0025 -9.7797 -9.7797 -9.5566 -9.5566 -8.9094 -8.9094 -6.8125 -6.8125 -5.8128 -5.8128 -5.0642 -5.0642 -4.8655 -4.8655 -4.6740 -4.6740 -4.3472 -4.3472 -3.6963 -3.6963 -3.5317 -3.5317 -3.0114 -3.0114 -2.9178 -2.9178 -2.5513 -2.5513 -2.3918 -2.3918 -2.1727 -2.1727 -2.0498 -2.0498 -1.9495 -1.9495 -1.6495 -1.6495 -1.5865 -1.5865 -1.2935 -1.2935 -0.8268 -0.8268 -0.5312 -0.5312 -0.2203 -0.2203 0.0372 0.0372 4.5874 4.5874 4.7640 4.7640 6.2283 6.2283 6.3397 6.3397 6.8090 6.8090 6.9476 6.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4328-0.5754 ( 9868 PWs) bands (ev): -16.7092 -16.7092 -16.5699 -16.5699 -15.6946 -15.6946 -14.8864 -14.8864 -13.4218 -13.4218 -12.8227 -12.8227 -11.9833 -11.9833 -9.7287 -9.7287 -9.5709 -9.5709 -8.9342 -8.9342 -6.8142 -6.8142 -5.8280 -5.8280 -5.1084 -5.1084 -4.7697 -4.7697 -4.6640 -4.6640 -4.2329 -4.2329 -3.6476 -3.6476 -3.5836 -3.5836 -3.0617 -3.0617 -2.7837 -2.7837 -2.4868 -2.4868 -2.3671 -2.3671 -2.2254 -2.2254 -2.0971 -2.0971 -1.9941 -1.9941 -1.6786 -1.6786 -1.6098 -1.6098 -1.5508 -1.5508 -0.9300 -0.9300 -0.4810 -0.4810 -0.2314 -0.2314 0.0351 0.0351 4.9450 4.9450 5.0035 5.0035 6.2239 6.2239 6.3604 6.3604 6.5529 6.5529 6.6379 6.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4328-0.2877 ( 9872 PWs) bands (ev): -16.7207 -16.7207 -16.5760 -16.5760 -15.6951 -15.6951 -14.8458 -14.8458 -13.4103 -13.4103 -12.8298 -12.8298 -12.0025 -12.0025 -9.7797 -9.7797 -9.5566 -9.5566 -8.9094 -8.9094 -6.8125 -6.8125 -5.8128 -5.8128 -5.0642 -5.0642 -4.8655 -4.8655 -4.6740 -4.6740 -4.3472 -4.3472 -3.6963 -3.6963 -3.5317 -3.5317 -3.0114 -3.0114 -2.9178 -2.9178 -2.5513 -2.5513 -2.3918 -2.3918 -2.1727 -2.1727 -2.0498 -2.0498 -1.9495 -1.9495 -1.6495 -1.6495 -1.5865 -1.5865 -1.2935 -1.2935 -0.8268 -0.8268 -0.5312 -0.5312 -0.2203 -0.2203 0.0372 0.0372 4.5874 4.5874 4.7640 4.7640 6.2283 6.2283 6.3397 6.3397 6.8090 6.8090 6.9476 6.9476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2884 0.1175 ( 9882 PWs) bands (ev): -16.7316 -16.7316 -16.5824 -16.5824 -15.6954 -15.6954 -14.8046 -14.8046 -13.4012 -13.4012 -12.8339 -12.8339 -12.0238 -12.0238 -9.8242 -9.8242 -9.5461 -9.5461 -8.8868 -8.8868 -6.8115 -6.8115 -5.7770 -5.7770 -5.0526 -5.0526 -4.9723 -4.9723 -4.6923 -4.6923 -4.4146 -4.4146 -3.7215 -3.7215 -3.3024 -3.3024 -3.2577 -3.2577 -2.9810 -2.9810 -2.6390 -2.6390 -2.3265 -2.3265 -2.2604 -2.2604 -1.9168 -1.9168 -1.7539 -1.7539 -1.7108 -1.7108 -1.5845 -1.5845 -1.1011 -1.1011 -0.7380 -0.7380 -0.4799 -0.4799 -0.1880 -0.1880 -0.0329 -0.0329 4.2535 4.2535 4.5792 4.5792 6.2273 6.2273 6.3373 6.3373 7.0759 7.0759 7.1399 7.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2884 0.4052 ( 9902 PWs) bands (ev): -16.7205 -16.7205 -16.5763 -16.5763 -15.6950 -15.6950 -14.8457 -14.8457 -13.4124 -13.4124 -12.8255 -12.8255 -12.0056 -12.0056 -9.7754 -9.7754 -9.5601 -9.5601 -8.9091 -8.9091 -6.8132 -6.8132 -5.8122 -5.8122 -5.0892 -5.0892 -4.8335 -4.8335 -4.6670 -4.6670 -4.3589 -4.3589 -3.6913 -3.6913 -3.5205 -3.5205 -3.0335 -3.0335 -2.9520 -2.9520 -2.5686 -2.5686 -2.3321 -2.3321 -2.2332 -2.2332 -2.0102 -2.0102 -1.8175 -1.8175 -1.7508 -1.7508 -1.6193 -1.6193 -1.2755 -1.2755 -0.7862 -0.7862 -0.5689 -0.5689 -0.2103 -0.2103 0.0218 0.0218 4.5781 4.5781 4.7662 4.7662 6.2176 6.2176 6.3601 6.3601 6.8090 6.8090 7.0236 7.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2884-0.4579 ( 9868 PWs) bands (ev): -16.7092 -16.7092 -16.5701 -16.5701 -15.6942 -15.6942 -14.8869 -14.8869 -13.4198 -13.4198 -12.8260 -12.8260 -11.9811 -11.9811 -9.7339 -9.7339 -9.5665 -9.5665 -8.9341 -8.9341 -6.8142 -6.8142 -5.8336 -5.8336 -5.0589 -5.0589 -4.8114 -4.8114 -4.6636 -4.6636 -4.2388 -4.2388 -3.7432 -3.7432 -3.5087 -3.5087 -2.9112 -2.9112 -2.9112 -2.9112 -2.5376 -2.5376 -2.3421 -2.3421 -2.2189 -2.2189 -2.0885 -2.0885 -1.8284 -1.8284 -1.7682 -1.7682 -1.7136 -1.7136 -1.5078 -1.5078 -0.8194 -0.8194 -0.7004 -0.7004 -0.1791 -0.1791 0.0923 0.0923 4.9626 4.9626 4.9765 4.9765 6.2138 6.2138 6.3358 6.3358 6.5747 6.5747 6.7097 6.7097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5770 0.0587 ( 9886 PWs) bands (ev): -16.7134 -16.7134 -16.5954 -16.5954 -15.7002 -15.7002 -14.8242 -14.8242 -13.3970 -13.3970 -12.8123 -12.8123 -12.0180 -12.0180 -9.8183 -9.8183 -9.5256 -9.5256 -8.8805 -8.8805 -6.8842 -6.8842 -5.8386 -5.8386 -5.1125 -5.1125 -4.9635 -4.9635 -4.6607 -4.6607 -4.4489 -4.4489 -3.6243 -3.6243 -3.3505 -3.3505 -3.3025 -3.3025 -2.9672 -2.9672 -2.4957 -2.4957 -2.3468 -2.3468 -2.1895 -2.1895 -1.9261 -1.9261 -1.8437 -1.8437 -1.7576 -1.7576 -1.4965 -1.4965 -1.0392 -1.0392 -0.6995 -0.6995 -0.4992 -0.4992 -0.2374 -0.2374 0.0505 0.0505 4.2433 4.2433 4.5392 4.5392 6.2690 6.2690 6.5768 6.5768 6.8487 6.8487 7.3387 7.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5770 0.3464 ( 9881 PWs) bands (ev): -16.7106 -16.7106 -16.5848 -16.5848 -15.7094 -15.7094 -14.8274 -14.8274 -13.4215 -13.4215 -12.8090 -12.8090 -12.0143 -12.0143 -9.7873 -9.7873 -9.5464 -9.5464 -8.9082 -8.9082 -6.9219 -6.9219 -5.7725 -5.7725 -5.0103 -5.0103 -4.8297 -4.8297 -4.6123 -4.6123 -4.3827 -4.3827 -3.7127 -3.7127 -3.5619 -3.5619 -3.0771 -3.0771 -2.9167 -2.9167 -2.4125 -2.4125 -2.3518 -2.3518 -2.1509 -2.1509 -2.0265 -2.0265 -1.9286 -1.9286 -1.7634 -1.7634 -1.4674 -1.4674 -1.3565 -1.3565 -0.8840 -0.8840 -0.5837 -0.5837 -0.2861 -0.2861 0.0396 0.0396 4.6803 4.6803 4.7885 4.7885 6.2721 6.2722 6.6005 6.6005 6.8261 6.8261 6.8737 6.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5770-0.5167 ( 9890 PWs) bands (ev): -16.6973 -16.6973 -16.5806 -16.5806 -15.7094 -15.7094 -14.8678 -14.8678 -13.4311 -13.4311 -12.8058 -12.8058 -11.9916 -11.9916 -9.7415 -9.7415 -9.5570 -9.5570 -8.9334 -8.9334 -6.9234 -6.9234 -5.7923 -5.7923 -5.0152 -5.0152 -4.7670 -4.7670 -4.6003 -4.6003 -4.2652 -4.2652 -3.8022 -3.8022 -3.5032 -3.5032 -2.9836 -2.9836 -2.8440 -2.8440 -2.4274 -2.4274 -2.3461 -2.3461 -2.2237 -2.2237 -2.0474 -2.0474 -1.9816 -1.9816 -1.7541 -1.7541 -1.6494 -1.6494 -1.4367 -1.4367 -0.9135 -0.9135 -0.6960 -0.6960 -0.2553 -0.2553 0.0818 0.0818 4.9925 4.9925 5.0455 5.0455 6.3094 6.3094 6.4142 6.4143 6.5672 6.5672 6.7133 6.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5770-0.2290 ( 9878 PWs) bands (ev): -16.7002 -16.7002 -16.5914 -16.5914 -15.6995 -15.6995 -14.8656 -14.8656 -13.4054 -13.4054 -12.8092 -12.8092 -11.9962 -11.9962 -9.7736 -9.7736 -9.5364 -9.5364 -8.9031 -8.9031 -6.8848 -6.8848 -5.8770 -5.8770 -5.0479 -5.0479 -4.9447 -4.9447 -4.6478 -4.6478 -4.3687 -4.3687 -3.6027 -3.6027 -3.5576 -3.5576 -3.0144 -3.0144 -2.9297 -2.9297 -2.4986 -2.4986 -2.3193 -2.3193 -2.1574 -2.1574 -2.0788 -2.0788 -1.9562 -1.9562 -1.7250 -1.7250 -1.4948 -1.4948 -1.2948 -1.2948 -0.7091 -0.7091 -0.5870 -0.5870 -0.2300 -0.2300 0.0954 0.0954 4.5392 4.5392 4.7156 4.7156 6.3138 6.3138 6.5463 6.5463 6.7546 6.7546 7.0437 7.0437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2888 0.2349 ( 9864 PWs) bands (ev): -16.6883 -16.6883 -16.6153 -16.6153 -15.7051 -15.7051 -14.8433 -14.8433 -13.3908 -13.3908 -12.7950 -12.7950 -12.0098 -12.0098 -9.8145 -9.8145 -9.5024 -9.5024 -8.8743 -8.8743 -6.9561 -6.9561 -5.8811 -5.8811 -5.2132 -5.2132 -4.9103 -4.9103 -4.6626 -4.6626 -4.4761 -4.4761 -3.4857 -3.4857 -3.3998 -3.3998 -3.3849 -3.3849 -2.9132 -2.9132 -2.4393 -2.4393 -2.2340 -2.2340 -2.1609 -2.1609 -1.9878 -1.9878 -1.9038 -1.9038 -1.7717 -1.7717 -1.4645 -1.4645 -1.0210 -1.0210 -0.6378 -0.6378 -0.5047 -0.5047 -0.2285 -0.2285 0.0905 0.0905 4.2308 4.2308 4.4888 4.4888 6.3871 6.3871 6.7869 6.7869 6.8282 6.8282 7.1012 7.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2888 0.5226 ( 9895 PWs) bands (ev): -16.6859 -16.6859 -16.6043 -16.6043 -15.7139 -15.7139 -14.8473 -14.8473 -13.4151 -13.4151 -12.7906 -12.7906 -12.0068 -12.0068 -9.7837 -9.7837 -9.5236 -9.5236 -8.9026 -8.9026 -6.9879 -6.9879 -5.8421 -5.8421 -4.9655 -4.9655 -4.9271 -4.9271 -4.6029 -4.6029 -4.4012 -4.4012 -3.7371 -3.7371 -3.4457 -3.4457 -3.1102 -3.1102 -2.8918 -2.8918 -2.4077 -2.4077 -2.2493 -2.2493 -2.1098 -2.1098 -2.0420 -2.0420 -2.0193 -2.0193 -1.7533 -1.7533 -1.4222 -1.4222 -1.3620 -1.3620 -0.7854 -0.7854 -0.6209 -0.6209 -0.3010 -0.3010 0.1061 0.1061 4.6420 4.6420 4.7316 4.7316 6.4382 6.4382 6.7680 6.7680 6.8012 6.8012 6.8128 6.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2888-0.3405 ( 9908 PWs) bands (ev): -16.6822 -16.6822 -16.5945 -16.5945 -15.7238 -15.7238 -14.8491 -14.8491 -13.4423 -13.4423 -12.7861 -12.7861 -12.0008 -12.0008 -9.7530 -9.7530 -9.5446 -9.5446 -8.9335 -8.9335 -7.0206 -7.0206 -5.7491 -5.7491 -4.9435 -4.9435 -4.7483 -4.7483 -4.5449 -4.5449 -4.2999 -4.2999 -3.9411 -3.9411 -3.3997 -3.3997 -2.9742 -2.9742 -2.8630 -2.8630 -2.3942 -2.3942 -2.2742 -2.2742 -2.2124 -2.2124 -2.0458 -2.0458 -1.9782 -1.9782 -1.7999 -1.7999 -1.6903 -1.6903 -1.3382 -1.3382 -0.9159 -0.9159 -0.7956 -0.7956 -0.3676 -0.3676 0.1157 0.1157 5.0452 5.0452 5.1070 5.1070 6.2977 6.2977 6.4792 6.4792 6.6762 6.6762 6.7478 6.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3234 ev ! total energy = -209.24238580 Ry Harris-Foulkes estimate = -209.24238580 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.72896662 Ry hartree contribution = 89.47067749 Ry xc contribution = -71.42495576 Ry ewald contribution = -92.55914091 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H4C4BrN.save init_run : 4.40s CPU 4.55s WALL ( 1 calls) electrons : 99.92s CPU 101.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 4.20s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 87.18s CPU 88.53s WALL ( 10 calls) sum_band : 12.35s CPU 12.54s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 0.22s CPU 0.22s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 756 calls) cegterg : 85.87s CPU 86.99s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.42s WALL ( 360 calls) addusdens : 0.18s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 62.44s CPU 63.60s WALL ( 1220 calls) s_psi : 1.96s CPU 1.95s WALL ( 1220 calls) g_psi : 0.11s CPU 0.08s WALL ( 824 calls) cdiaghg : 16.92s CPU 16.99s WALL ( 1184 calls) cegterg:over : 3.13s CPU 3.13s WALL ( 824 calls) cegterg:upda : 1.85s CPU 1.85s WALL ( 824 calls) cegterg:last : 0.75s CPU 0.82s WALL ( 360 calls) cdiaghg:chol : 0.78s CPU 0.73s WALL ( 1184 calls) cdiaghg:inve : 0.33s CPU 0.45s WALL ( 1184 calls) cdiaghg:para : 0.92s CPU 0.98s WALL ( 2368 calls) Called by h_psi: h_psi:vloc : 57.09s CPU 58.17s WALL ( 1220 calls) h_psi:vnl : 5.20s CPU 5.28s WALL ( 1220 calls) add_vuspsi : 2.12s CPU 2.15s WALL ( 1220 calls) General routines calbec : 4.03s CPU 4.17s WALL ( 1580 calls) fft : 0.18s CPU 0.16s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 65.08s CPU 66.28s WALL ( 363408 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 43.37s CPU 44.18s WALL ( 363817 calls) PWSCF : 1m52.32s CPU 1m58.37s WALL This run was terminated on: 4:28: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=