Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 19 11 3 1545 715 113 Max 20 12 4 1565 734 134 Sum 685 421 121 55957 26109 4373 bravais-lattice index = 14 lattice parameter (alat) = 5.5917 a.u. unit-cell volume = 576.7393 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 5.591699 celldm(2)= 1.000000 celldm(3)= 3.809057 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.809057 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.262532 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 PseudoPot. # 2 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 Nb 13.00 92.90640 Nb( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0875107), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0875107), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0875107), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0875107), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0875107), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0875107), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0875107), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0875107), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0875107), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0875107), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0875107), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0875107), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0875107), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0875107), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0875107), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0875107), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0875107), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0875107), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0875107), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 55957 G-vectors FFT dimensions: ( 32, 32, 125) Smooth grid: 26109 G-vectors FFT dimensions: ( 25, 25, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 208, 86) NL pseudopotentials 0.30 Mb ( 104, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1559) G-vector shells 0.01 Mb ( 745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 208, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 71.99467, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.9 secs total energy = -553.48208256 Ry Harris-Foulkes estimate = -555.09440560 Ry estimated scf accuracy < 2.04771194 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 4.4 total cpu time spent up to now is 15.3 secs total energy = -553.30282425 Ry Harris-Foulkes estimate = -556.04058552 Ry estimated scf accuracy < 7.22311385 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.0 secs total energy = -554.61261739 Ry Harris-Foulkes estimate = -554.62466915 Ry estimated scf accuracy < 0.04111639 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 5.4 total cpu time spent up to now is 27.5 secs total energy = -554.60606745 Ry Harris-Foulkes estimate = -554.62372119 Ry estimated scf accuracy < 0.17240680 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 5.5 total cpu time spent up to now is 33.5 secs total energy = -554.61047893 Ry Harris-Foulkes estimate = -554.62082180 Ry estimated scf accuracy < 0.10971760 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.5 total cpu time spent up to now is 38.0 secs total energy = -554.61480957 Ry Harris-Foulkes estimate = -554.61692921 Ry estimated scf accuracy < 0.00708163 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 6.0 total cpu time spent up to now is 44.7 secs total energy = -554.61579661 Ry Harris-Foulkes estimate = -554.61591015 Ry estimated scf accuracy < 0.00035686 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 4.2 total cpu time spent up to now is 50.5 secs total energy = -554.61581015 Ry Harris-Foulkes estimate = -554.61585142 Ry estimated scf accuracy < 0.00009687 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 2.4 total cpu time spent up to now is 55.3 secs total energy = -554.61582461 Ry Harris-Foulkes estimate = -554.61582672 Ry estimated scf accuracy < 0.00000502 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.3 total cpu time spent up to now is 60.8 secs total energy = -554.61582583 Ry Harris-Foulkes estimate = -554.61582601 Ry estimated scf accuracy < 0.00000046 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 2.2 total cpu time spent up to now is 65.4 secs total energy = -554.61582588 Ry Harris-Foulkes estimate = -554.61582589 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.4 total cpu time spent up to now is 71.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3275 PWs) bands (ev): -35.7729 -35.7729 -35.7381 -35.7381 -35.7021 -35.7021 -35.6674 -35.6674 -13.3252 -13.3252 -13.1290 -13.1290 -13.0389 -13.0389 -12.8902 -12.8902 -11.3479 -11.3479 -11.1643 -11.1643 -11.0613 -11.0613 -10.7890 -10.7890 -10.7015 -10.7015 -10.6849 -10.6849 -10.6377 -10.6377 -10.6208 -10.6208 2.9899 2.9899 3.9460 3.9460 4.0863 4.0863 5.2050 5.2050 11.6911 11.6911 13.3215 13.3215 13.6881 13.6881 14.5470 14.5470 14.5668 14.5668 15.5394 15.5394 15.5541 15.5541 15.6188 15.6188 15.6317 15.6317 16.4514 16.4514 16.7255 16.7255 17.6768 17.6768 17.7124 17.7124 18.9690 18.9690 19.0922 19.0922 19.2372 19.2372 19.6122 19.6122 19.6268 19.6268 20.1764 20.1764 20.4783 20.4783 20.4985 20.4985 21.0033 21.0033 21.0817 21.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0875 ( 3233 PWs) bands (ev): -35.7658 -35.7658 -35.7503 -35.7503 -35.6894 -35.6894 -35.6732 -35.6732 -13.2917 -13.2917 -13.2058 -13.2058 -12.9741 -12.9741 -12.9119 -12.9119 -11.3223 -11.3223 -11.2474 -11.2474 -10.9559 -10.9559 -10.8366 -10.8366 -10.6980 -10.6980 -10.6899 -10.6899 -10.6325 -10.6325 -10.6243 -10.6243 3.1224 3.1224 3.4889 3.4889 4.5809 4.5809 5.0285 5.0285 11.9341 11.9341 12.5799 12.5799 14.5499 14.5499 14.6648 14.6648 14.6839 14.6839 15.0132 15.0132 15.0303 15.0303 15.5861 15.5861 16.3273 16.3273 16.3350 16.3350 17.1613 17.1613 17.1705 17.1705 17.5227 17.5227 18.3919 18.3919 19.4962 19.4962 19.5977 19.5977 19.6571 19.6571 19.6878 19.6878 20.4189 20.4189 20.4449 20.4449 20.7444 20.7444 20.7727 20.7727 20.8478 20.8478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 3235 PWs) bands (ev): -35.7528 -35.7528 -35.7206 -35.7206 -35.6833 -35.6833 -35.6506 -35.6506 -13.3275 -13.3275 -13.1526 -13.1526 -13.0680 -13.0680 -12.9371 -12.9371 -11.3790 -11.3790 -11.2000 -11.2000 -11.0843 -11.0843 -10.8389 -10.8389 -10.7861 -10.7861 -10.7554 -10.7554 -10.7189 -10.7189 -10.7027 -10.7027 3.2306 3.2306 4.0434 4.0434 4.1778 4.1778 5.0597 5.0597 12.0598 12.0598 13.3045 13.3045 13.5719 13.5719 14.5193 14.5193 14.6506 14.6506 15.3605 15.3605 15.3797 15.3797 15.5723 15.5723 15.6376 15.6376 15.9730 15.9730 16.2701 16.2701 17.0278 17.0278 17.2023 17.2023 19.0764 19.0764 19.2144 19.2144 19.5523 19.5523 19.7070 19.7070 20.0854 20.0854 20.2752 20.2752 20.4305 20.4305 20.7818 20.7818 20.8254 20.8254 20.8996 20.8996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0875 ( 3227 PWs) bands (ev): -35.7469 -35.7469 -35.7320 -35.7320 -35.6716 -35.6716 -35.6564 -35.6564 -13.2973 -13.2973 -13.2202 -13.2202 -13.0115 -13.0115 -12.9565 -12.9565 -11.3531 -11.3531 -11.2784 -11.2784 -10.9872 -10.9872 -10.8785 -10.8785 -10.7806 -10.7806 -10.7658 -10.7658 -10.7149 -10.7149 -10.7065 -10.7065 3.3461 3.3461 3.6626 3.6626 4.5749 4.5749 4.9258 4.9258 12.2331 12.2331 12.7122 12.7122 14.3132 14.3132 14.6398 14.6398 14.7613 14.7613 14.9392 14.9392 15.0871 15.0871 15.2715 15.2715 15.8594 15.8594 16.1576 16.1576 16.2563 16.2563 16.8962 16.8962 17.6410 17.6410 18.4895 18.4895 19.4163 19.4163 19.5895 19.5895 19.6599 19.6599 19.9019 19.9019 20.4646 20.4646 20.5114 20.5114 20.8962 20.8962 21.0343 21.0343 21.1545 21.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 3221 PWs) bands (ev): -35.7038 -35.7038 -35.6767 -35.6767 -35.6359 -35.6359 -35.6080 -35.6080 -13.3495 -13.3495 -13.2285 -13.2285 -13.1589 -13.1589 -13.0716 -13.0716 -11.4602 -11.4602 -11.3099 -11.3099 -11.1868 -11.1868 -11.0714 -11.0714 -10.9258 -10.9258 -10.8969 -10.8969 -10.8632 -10.8632 -10.7911 -10.7911 3.8138 3.8138 4.2563 4.2563 4.3594 4.3594 4.7669 4.7669 12.7646 12.7646 13.1177 13.1177 13.4704 13.4704 14.3737 14.3737 14.4283 14.4283 14.5597 14.5597 14.7003 14.7003 15.1915 15.1915 15.5469 15.5469 15.5681 15.5681 15.5948 15.5948 16.7581 16.7581 17.1029 17.1029 18.3354 18.3354 18.5206 18.5206 20.0736 20.0736 20.2428 20.2428 20.6205 20.6205 20.6993 20.6993 21.0561 21.0561 21.0874 21.0874 21.2721 21.2721 21.7842 21.7842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0875 ( 3221 PWs) bands (ev): -35.6986 -35.6986 -35.6859 -35.6859 -35.6265 -35.6265 -35.6134 -35.6134 -13.3278 -13.3278 -13.2735 -13.2735 -13.1225 -13.1225 -13.0850 -13.0850 -11.4358 -11.4358 -11.3691 -11.3691 -11.1351 -11.1351 -11.0867 -11.0867 -10.9096 -10.9096 -10.8962 -10.8962 -10.8558 -10.8558 -10.8168 -10.8168 3.8819 3.8819 4.0622 4.0622 4.5445 4.5445 4.7074 4.7074 12.8362 12.8362 13.0102 13.0102 13.6047 13.6047 13.9763 13.9763 14.6022 14.6022 14.7316 14.7316 14.8058 14.8058 15.1029 15.1029 15.2616 15.2616 15.4705 15.4705 16.0942 16.0942 16.5625 16.5625 17.2611 17.2611 17.7200 17.7200 19.2623 19.2623 19.9392 19.9392 20.2534 20.2534 20.5351 20.5351 20.5642 20.5642 20.5947 20.5947 21.3885 21.3885 21.7061 21.7061 21.7594 21.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4417 0.4417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3237 PWs) bands (ev): -35.6469 -35.6469 -35.6272 -35.6272 -35.5805 -35.5805 -35.5607 -35.5607 -13.4064 -13.4064 -13.3454 -13.3454 -13.2927 -13.2927 -13.2510 -13.2510 -11.5551 -11.5551 -11.4641 -11.4641 -11.3631 -11.3631 -11.3149 -11.3149 -11.0398 -11.0398 -10.9857 -10.9857 -10.9452 -10.9452 -10.8152 -10.8152 4.0105 4.0105 4.4412 4.4412 4.5438 4.5438 4.9574 4.9574 12.6529 12.6529 12.7195 12.7195 12.9424 12.9424 13.4616 13.4616 14.1870 14.1870 14.4034 14.4034 14.4309 14.4309 15.0137 15.0137 15.4020 15.4020 15.4432 15.4432 15.4974 15.4974 16.6522 16.6522 16.8268 16.8268 17.6535 17.6535 18.3218 18.3218 19.8748 19.8748 21.1861 21.1861 21.7796 21.7796 21.8056 21.8056 22.0145 22.0145 22.1206 22.1206 22.2159 22.2159 22.5495 22.5495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0875 ( 3234 PWs) bands (ev): -35.6430 -35.6430 -35.6335 -35.6335 -35.5742 -35.5742 -35.5646 -35.5646 -13.3945 -13.3945 -13.3660 -13.3660 -13.2770 -13.2770 -13.2581 -13.2581 -11.5375 -11.5375 -11.4943 -11.4943 -11.3450 -11.3450 -11.3231 -11.3231 -11.0316 -11.0316 -11.0098 -11.0098 -10.9006 -10.9006 -10.8409 -10.8409 4.0748 4.0748 4.2485 4.2485 4.7325 4.7325 4.8978 4.8978 12.5490 12.5490 12.6058 12.6058 13.2629 13.2629 13.7027 13.7027 13.8539 13.8539 14.1987 14.1987 14.5503 14.5503 14.8958 14.8958 15.2582 15.2582 15.4796 15.4796 16.0440 16.0440 16.5924 16.5924 16.7831 16.7831 17.2085 17.2085 18.8678 18.8678 19.5620 19.5620 21.3151 21.3151 21.6250 21.6250 21.8117 21.8117 21.9738 21.9738 22.0454 22.0454 22.3634 22.3634 22.6088 22.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3246 PWs) bands (ev): -35.6082 -35.6082 -35.5958 -35.5958 -35.5430 -35.5430 -35.5306 -35.5306 -13.4602 -13.4602 -13.4436 -13.4436 -13.3954 -13.3954 -13.3829 -13.3829 -11.6077 -11.6077 -11.5779 -11.5779 -11.4728 -11.4728 -11.4572 -11.4572 -11.0955 -11.0955 -11.0264 -11.0264 -10.9383 -10.9383 -10.8325 -10.8325 3.8116 3.8116 4.5298 4.5298 4.6422 4.6422 5.4987 5.4987 11.6562 11.6562 12.5058 12.5058 12.9421 12.9421 13.0353 13.0353 14.0704 14.0704 14.1082 14.1082 14.1771 14.1771 15.0324 15.0324 15.2760 15.2760 15.3323 15.3323 15.9639 15.9639 16.2085 16.2085 16.9995 16.9995 17.3011 17.3011 18.1614 18.1614 19.6331 19.6331 22.0550 22.0550 22.7682 22.7682 22.9582 22.9582 23.1014 23.1014 23.2428 23.2428 23.3500 23.3500 23.4242 23.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0875 ( 3252 PWs) bands (ev): -35.6054 -35.6054 -35.5995 -35.5995 -35.5396 -35.5396 -35.5333 -35.5333 -13.4559 -13.4559 -13.4476 -13.4476 -13.3924 -13.3924 -13.3861 -13.3861 -11.6006 -11.6006 -11.5857 -11.5857 -11.4690 -11.4690 -11.4613 -11.4613 -11.0834 -11.0834 -11.0521 -11.0521 -10.9029 -10.9029 -10.8533 -10.8533 3.9093 3.9093 4.1833 4.1833 5.0221 5.0221 5.3652 5.3652 11.7887 11.7887 12.1746 12.1746 12.9580 12.9580 13.4687 13.4687 13.6621 13.6621 14.2268 14.2268 14.3113 14.3113 14.7000 14.7000 15.2068 15.2068 15.6635 15.6635 16.0305 16.0305 16.5200 16.5200 16.7014 16.7014 16.9896 16.9896 18.5984 18.5984 19.2916 19.2916 22.4011 22.4011 22.8662 22.8662 22.9368 22.9368 23.0377 23.0377 23.1748 23.1748 23.2693 23.2693 23.5288 23.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3224 PWs) bands (ev): -35.7185 -35.7185 -35.6900 -35.6900 -35.6503 -35.6503 -35.6210 -35.6210 -13.3398 -13.3398 -13.2023 -13.2023 -13.1279 -13.1279 -13.0275 -13.0275 -11.4320 -11.4320 -11.2702 -11.2702 -11.1415 -11.1415 -10.9958 -10.9958 -10.9023 -10.9023 -10.8540 -10.8540 -10.8278 -10.8278 -10.7908 -10.7908 3.6550 3.6550 4.1984 4.1984 4.3198 4.3198 4.8229 4.8229 12.7000 12.7000 13.2310 13.2310 13.3628 13.3628 14.4737 14.4737 14.6352 14.6352 14.8659 14.8659 14.8792 14.8792 15.2974 15.2974 15.3354 15.3354 15.6813 15.6813 15.8351 15.8351 16.3373 16.3373 17.3887 17.3887 18.8412 18.8412 19.1641 19.1641 19.3676 19.3676 19.9191 19.9191 19.9783 19.9783 20.3485 20.3485 21.0919 21.0919 21.1632 21.1632 21.2298 21.2298 21.6099 21.6099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7760 0.7760 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0875 ( 3227 PWs) bands (ev): -35.7133 -35.7133 -35.6999 -35.6999 -35.6402 -35.6402 -35.6266 -35.6266 -13.3155 -13.3155 -13.2541 -13.2541 -13.0855 -13.0855 -13.0427 -13.0427 -11.4067 -11.4067 -11.3362 -11.3362 -11.0752 -11.0752 -11.0138 -11.0138 -10.8847 -10.8847 -10.8539 -10.8539 -10.8309 -10.8309 -10.8127 -10.8127 3.7376 3.7376 3.9577 3.9577 4.5504 4.5504 4.7505 4.7505 12.7521 12.7521 12.9373 12.9373 13.8012 13.8012 14.3532 14.3532 14.6042 14.6042 14.7000 14.7000 15.0679 15.0679 15.1008 15.1008 15.4531 15.4531 15.4672 15.4672 16.0889 16.0889 16.2742 16.2742 17.6404 17.6404 18.2539 18.2539 19.2642 19.2642 19.5726 19.5726 19.9503 19.9503 20.0438 20.0438 20.7064 20.7064 21.0345 21.0345 21.0756 21.0756 21.1353 21.1353 21.7437 21.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2591 0.2591 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3234 PWs) bands (ev): -35.6657 -35.6657 -35.6432 -35.6432 -35.5991 -35.5991 -35.5760 -35.5760 -13.3805 -13.3805 -13.2984 -13.2984 -13.2396 -13.2396 -13.1823 -13.1823 -11.5065 -11.5065 -11.3946 -11.3946 -11.2859 -11.2859 -11.2302 -11.2302 -11.0245 -11.0245 -10.9979 -10.9979 -10.9566 -10.9566 -10.8283 -10.8283 4.1889 4.1889 4.3968 4.3968 4.4839 4.4839 4.6473 4.6473 12.9970 12.9970 13.1171 13.1171 13.4328 13.4328 13.7764 13.7764 13.8991 13.8991 14.3303 14.3303 14.4564 14.4564 14.8789 14.8789 15.1074 15.1074 15.4024 15.4024 15.7474 15.7474 15.9850 15.9850 17.6954 17.6954 18.4021 18.4021 18.6496 18.6496 19.7189 19.7189 20.0007 20.0007 20.7275 20.7275 20.8184 20.8184 21.5026 21.5026 22.0442 22.0442 22.2380 22.2380 22.6665 22.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 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 = 0.1111 0.3208 0.0875 ( 3233 PWs) bands (ev): -35.6612 -35.6612 -35.6505 -35.6505 -35.5916 -35.5916 -35.5807 -35.5807 -13.3652 -13.3652 -13.3274 -13.3274 -13.2169 -13.2169 -13.1914 -13.1914 -11.4859 -11.4859 -11.4334 -11.4334 -11.2645 -11.2645 -11.2388 -11.2388 -11.0208 -11.0208 -11.0049 -11.0049 -10.9196 -10.9196 -10.8565 -10.8565 4.2247 4.2247 4.3156 4.3156 4.5532 4.5532 4.6231 4.6231 13.0315 13.0315 13.1646 13.1646 13.3390 13.3390 13.5842 13.5842 14.1008 14.1008 14.3210 14.3210 14.6023 14.6023 14.9362 14.9362 15.0090 15.0090 15.2314 15.2314 15.8470 15.8470 15.9553 15.9553 17.7487 17.7487 17.9968 17.9968 19.2401 19.2401 19.7700 19.7700 20.0413 20.0413 20.1827 20.1827 21.1998 21.1998 21.3950 21.3950 21.9634 21.9634 22.1208 22.1208 22.7317 22.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 = 0.1111 0.4491-0.0000 ( 3246 PWs) bands (ev): -35.6175 -35.6175 -35.6029 -35.6029 -35.5521 -35.5521 -35.5376 -35.5376 -13.4384 -13.4384 -13.4047 -13.4047 -13.3560 -13.3560 -13.3336 -13.3336 -11.5690 -11.5690 -11.5202 -11.5202 -11.4388 -11.4388 -11.4169 -11.4169 -11.1332 -11.1332 -11.0688 -11.0688 -10.9756 -10.9756 -10.8585 -10.8585 4.0308 4.0308 4.5331 4.5331 4.6437 4.6437 5.1562 5.1562 12.2164 12.2164 12.8252 12.8252 13.0013 13.0013 13.2517 13.2517 14.0330 14.0330 14.2103 14.2103 14.2431 14.2431 14.5894 14.5894 15.0169 15.0169 15.3127 15.3127 15.5831 15.5831 15.8753 15.8753 17.6141 17.6141 17.9806 17.9806 18.7566 18.7566 19.7838 19.7838 21.0213 21.0213 21.6394 21.6394 21.7974 21.7974 22.1102 22.1102 22.8748 22.8748 23.1282 23.1282 23.4081 23.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0875 ( 3240 PWs) bands (ev): -35.6144 -35.6144 -35.6072 -35.6072 -35.5477 -35.5477 -35.5406 -35.5406 -13.4312 -13.4312 -13.4146 -13.4146 -13.3493 -13.3493 -13.3377 -13.3377 -11.5579 -11.5579 -11.5334 -11.5334 -11.4355 -11.4355 -11.4203 -11.4203 -11.1225 -11.1225 -11.0918 -11.0918 -10.9376 -10.9376 -10.8819 -10.8819 4.1037 4.1037 4.3041 4.3041 4.8754 4.8754 5.0812 5.0812 12.2843 12.2843 12.5235 12.5235 13.2134 13.2134 13.5866 13.5866 13.6448 13.6448 14.0061 14.0061 14.5424 14.5424 14.7077 14.7077 14.9381 14.9381 15.1806 15.1806 15.6943 15.6943 15.8402 15.8402 17.6534 17.6534 17.8126 17.8126 19.0842 19.0842 19.5762 19.5762 21.1063 21.1063 21.3437 21.3437 22.0040 22.0040 22.1572 22.1572 22.8494 22.8494 23.0422 23.0422 23.4999 23.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3250 PWs) bands (ev): -35.5973 -35.5973 -35.5880 -35.5880 -35.5326 -35.5326 -35.5231 -35.5231 -13.4618 -13.4618 -13.4575 -13.4575 -13.4051 -13.4051 -13.3978 -13.3978 -11.5870 -11.5870 -11.5798 -11.5798 -11.4971 -11.4971 -11.4875 -11.4875 -11.1629 -11.1629 -11.0941 -11.0941 -10.9659 -10.9659 -10.8733 -10.8733 3.9190 3.9190 4.5773 4.5773 4.6891 4.6891 5.4521 5.4521 11.7228 11.7228 12.7612 12.7612 12.9344 12.9344 13.0793 13.0793 14.0065 14.0065 14.0335 14.0335 14.2379 14.2379 14.3389 14.3389 14.8856 14.8856 15.4952 15.4952 15.6625 15.6625 15.8163 15.8163 17.6242 17.6242 17.7977 17.7977 18.6981 18.6981 19.7071 19.7071 22.2596 22.2596 22.2970 22.2970 22.6356 22.6356 22.7279 22.7279 22.9130 22.9130 23.3806 23.3806 23.5460 23.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0875 ( 3242 PWs) bands (ev): -35.5950 -35.5950 -35.5904 -35.5904 -35.5301 -35.5301 -35.5252 -35.5252 -13.4609 -13.4609 -13.4573 -13.4573 -13.4052 -13.4052 -13.3991 -13.3991 -11.5850 -11.5850 -11.5798 -11.5798 -11.5005 -11.5005 -11.4875 -11.4875 -11.1497 -11.1497 -11.1158 -11.1158 -10.9372 -10.9372 -10.8922 -10.8922 4.0097 4.0097 4.2636 4.2636 5.0282 5.0282 5.3347 5.3347 11.8810 11.8810 12.3169 12.3169 13.0121 13.0121 13.4187 13.4187 13.5840 13.5840 14.0322 14.0322 14.4779 14.4779 14.6648 14.6648 14.8630 14.8630 15.4097 15.4097 15.5578 15.5578 15.7024 15.7024 17.6578 17.6578 17.7337 17.7337 18.9847 18.9847 19.4817 19.4817 22.2824 22.2824 22.4638 22.4638 22.5223 22.5223 22.8179 22.8179 22.9491 22.9491 23.1379 23.1379 23.4772 23.4772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3246 PWs) bands (ev): -35.6214 -35.6214 -35.6058 -35.6058 -35.5557 -35.5557 -35.5402 -35.5402 -13.4246 -13.4246 -13.3829 -13.3829 -13.3321 -13.3321 -13.3047 -13.3047 -11.5241 -11.5241 -11.4790 -11.4790 -11.4082 -11.4082 -11.3948 -11.3948 -11.1821 -11.1821 -11.1285 -11.1285 -11.0127 -11.0127 -10.8886 -10.8886 4.3518 4.3518 4.5461 4.5461 4.6230 4.6230 4.8086 4.8086 12.6752 12.6752 13.2427 13.2427 13.3194 13.3194 13.5224 13.5224 13.6873 13.6873 13.9194 13.9194 14.2221 14.2221 14.4831 14.4831 14.6338 14.6338 14.9740 14.9740 15.5627 15.5627 15.7006 15.7006 18.6702 18.6702 18.7828 18.7828 18.9582 18.9582 19.7207 19.7207 20.1983 20.1983 20.6497 20.6497 20.9890 20.9890 21.2750 21.2750 22.9820 22.9820 23.2033 23.2033 23.4601 23.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0875 ( 3248 PWs) bands (ev): -35.6180 -35.6180 -35.6106 -35.6106 -35.5510 -35.5510 -35.5435 -35.5435 -13.4161 -13.4161 -13.3958 -13.3958 -13.3234 -13.3234 -13.3091 -13.3091 -11.5125 -11.5125 -11.4883 -11.4883 -11.4132 -11.4132 -11.3967 -11.3967 -11.1744 -11.1744 -11.1445 -11.1445 -10.9745 -10.9745 -10.9138 -10.9138 4.3831 4.3831 4.4669 4.4669 4.6981 4.6981 4.7812 4.7812 12.7524 12.7524 12.9711 12.9711 13.5565 13.5565 13.5729 13.5729 13.7286 13.7286 13.9105 13.9105 14.1482 14.1482 14.2839 14.2839 14.7746 14.7746 14.9174 14.9174 15.6307 15.6307 15.6990 15.6990 18.6645 18.6645 18.8133 18.8133 19.1032 19.1032 19.6962 19.6962 20.0027 20.0027 20.3814 20.3814 21.2313 21.2313 21.3751 21.3751 23.0290 23.0290 23.0880 23.0880 23.5775 23.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 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 = 0.2222 0.5132-0.0000 ( 3242 PWs) bands (ev): -35.5902 -35.5902 -35.5827 -35.5827 -35.5258 -35.5258 -35.5181 -35.5181 -13.4549 -13.4549 -13.4418 -13.4418 -13.3918 -13.3918 -13.3811 -13.3811 -11.5597 -11.5597 -11.5126 -11.5126 -11.5022 -11.5022 -11.4892 -11.4892 -11.2884 -11.2884 -11.2249 -11.2249 -11.0120 -11.0120 -10.9369 -10.9369 4.2892 4.2892 4.6380 4.6380 4.7370 4.7370 5.0734 5.0734 12.3386 12.3386 13.0047 13.0047 13.2674 13.2674 13.3930 13.3930 13.4594 13.4594 13.8698 13.8698 14.0325 14.0325 14.2705 14.2705 14.5896 14.5896 14.8650 14.8650 15.1842 15.1842 15.7386 15.7386 18.8285 18.8285 18.8477 18.8477 19.8136 19.8136 20.0061 20.0061 20.6709 20.6709 21.4152 21.4152 21.5153 21.5153 21.9058 21.9058 22.5814 22.5814 23.0849 23.0849 23.3819 23.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0875 ( 3252 PWs) bands (ev): -35.5886 -35.5886 -35.5849 -35.5849 -35.5238 -35.5238 -35.5200 -35.5200 -13.4523 -13.4523 -13.4441 -13.4441 -13.3916 -13.3916 -13.3817 -13.3817 -11.5478 -11.5478 -11.5210 -11.5210 -11.5075 -11.5075 -11.4918 -11.4918 -11.2749 -11.2749 -11.2376 -11.2376 -10.9921 -10.9921 -10.9533 -10.9533 4.3419 4.3419 4.4866 4.4866 4.8841 4.8841 5.0252 5.0252 12.4515 12.4515 12.7449 12.7449 13.3140 13.3140 13.3534 13.3534 13.6296 13.6296 13.8300 13.8300 14.1029 14.1029 14.2256 14.2256 14.6055 14.6055 14.7725 14.7725 15.3538 15.3538 15.6250 15.6250 18.8480 18.8480 18.8647 18.8647 19.8356 19.8356 19.9163 19.9163 20.8171 20.8171 21.1050 21.1050 21.7591 21.7591 21.9075 21.9075 22.6296 22.6296 22.8062 22.8062 23.3637 23.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.8088 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3228 PWs) bands (ev): -35.5769 -35.5769 -35.5769 -35.5769 -35.5128 -35.5128 -35.5128 -35.5128 -13.4577 -13.4577 -13.4518 -13.4518 -13.4015 -13.4015 -13.3912 -13.3912 -11.5885 -11.5885 -11.5436 -11.5436 -11.4552 -11.4552 -11.4374 -11.4374 -11.3906 -11.3906 -11.3589 -11.3589 -11.0071 -11.0071 -10.9893 -10.9893 4.6357 4.6357 4.6859 4.6859 4.7441 4.7441 4.8131 4.8131 12.8397 12.8397 13.1143 13.1143 13.1169 13.1169 13.1569 13.1569 13.4819 13.4819 13.4910 13.4910 14.1599 14.1599 14.3002 14.3002 14.3160 14.3160 14.4276 14.4276 15.4274 15.4274 15.4476 15.4476 19.4502 19.4502 20.1890 20.1890 20.2801 20.2801 20.3457 20.3457 20.5603 20.5603 21.3534 21.3534 21.3670 21.3670 21.5587 21.5587 21.6190 21.6190 22.3377 22.3377 23.0326 23.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0875 ( 3270 PWs) bands (ev): -35.5773 -35.5773 -35.5773 -35.5773 -35.5132 -35.5132 -35.5132 -35.5132 -13.4578 -13.4578 -13.4511 -13.4511 -13.4024 -13.4024 -13.3912 -13.3912 -11.5784 -11.5784 -11.5497 -11.5497 -11.4692 -11.4692 -11.4427 -11.4427 -11.3904 -11.3904 -11.3415 -11.3415 -11.0073 -11.0073 -10.9918 -10.9918 4.6480 4.6480 4.6734 4.6734 4.7442 4.7442 4.8132 4.8132 12.9008 12.9008 13.0440 13.0440 13.0546 13.0546 13.0751 13.0751 13.6063 13.6063 13.6501 13.6501 14.2015 14.2015 14.2114 14.2114 14.2873 14.2873 14.3158 14.3158 15.4547 15.4547 15.4828 15.4828 19.5577 19.5577 19.8612 19.8612 20.2481 20.2481 20.3327 20.3327 21.0634 21.0634 21.3385 21.3385 21.3450 21.3450 21.6175 21.6175 21.6718 21.6718 21.8284 21.8284 22.9912 22.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0875 ( 3227 PWs) bands (ev): -35.7469 -35.7469 -35.7320 -35.7320 -35.6716 -35.6716 -35.6564 -35.6564 -13.2973 -13.2973 -13.2202 -13.2202 -13.0115 -13.0115 -12.9565 -12.9565 -11.3531 -11.3531 -11.2784 -11.2784 -10.9872 -10.9872 -10.8785 -10.8785 -10.7806 -10.7806 -10.7658 -10.7658 -10.7149 -10.7149 -10.7065 -10.7065 3.3461 3.3461 3.6626 3.6626 4.5749 4.5749 4.9258 4.9258 12.2331 12.2331 12.7122 12.7122 14.3132 14.3132 14.6398 14.6398 14.7613 14.7613 14.9392 14.9392 15.0871 15.0871 15.2715 15.2715 15.8594 15.8594 16.1576 16.1576 16.2563 16.2563 16.8962 16.8962 17.6410 17.6410 18.4895 18.4895 19.4163 19.4163 19.5895 19.5895 19.6599 19.6599 19.9019 19.9019 20.4646 20.4646 20.5114 20.5114 20.8962 20.8962 21.0343 21.0343 21.1545 21.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0875 ( 3221 PWs) bands (ev): -35.6986 -35.6986 -35.6859 -35.6859 -35.6265 -35.6265 -35.6134 -35.6134 -13.3278 -13.3278 -13.2735 -13.2735 -13.1225 -13.1225 -13.0850 -13.0850 -11.4358 -11.4358 -11.3691 -11.3691 -11.1351 -11.1351 -11.0867 -11.0867 -10.9096 -10.9096 -10.8962 -10.8962 -10.8558 -10.8558 -10.8168 -10.8168 3.8819 3.8819 4.0622 4.0622 4.5445 4.5445 4.7074 4.7074 12.8362 12.8362 13.0102 13.0102 13.6047 13.6047 13.9763 13.9763 14.6022 14.6022 14.7316 14.7316 14.8058 14.8058 15.1029 15.1029 15.2616 15.2616 15.4705 15.4705 16.0942 16.0942 16.5625 16.5625 17.2611 17.2611 17.7200 17.7200 19.2623 19.2623 19.9391 19.9391 20.2534 20.2534 20.5351 20.5351 20.5641 20.5641 20.5947 20.5947 21.3885 21.3885 21.7061 21.7061 21.7594 21.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4418 0.4418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0875 ( 3234 PWs) bands (ev): -35.6430 -35.6430 -35.6335 -35.6335 -35.5742 -35.5742 -35.5646 -35.5646 -13.3945 -13.3945 -13.3660 -13.3660 -13.2770 -13.2770 -13.2581 -13.2581 -11.5375 -11.5375 -11.4943 -11.4943 -11.3450 -11.3450 -11.3231 -11.3231 -11.0316 -11.0316 -11.0098 -11.0098 -10.9006 -10.9006 -10.8409 -10.8409 4.0748 4.0748 4.2485 4.2485 4.7325 4.7325 4.8978 4.8978 12.5490 12.5490 12.6058 12.6058 13.2629 13.2629 13.7027 13.7027 13.8539 13.8539 14.1987 14.1987 14.5503 14.5503 14.8958 14.8958 15.2582 15.2582 15.4796 15.4796 16.0440 16.0440 16.5924 16.5924 16.7831 16.7831 17.2085 17.2085 18.8678 18.8678 19.5620 19.5620 21.3151 21.3151 21.6250 21.6250 21.8117 21.8117 21.9738 21.9738 22.0453 22.0453 22.3634 22.3634 22.6088 22.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0875 ( 3252 PWs) bands (ev): -35.6054 -35.6054 -35.5995 -35.5995 -35.5396 -35.5396 -35.5333 -35.5333 -13.4559 -13.4559 -13.4476 -13.4476 -13.3924 -13.3924 -13.3861 -13.3861 -11.6006 -11.6006 -11.5857 -11.5857 -11.4690 -11.4690 -11.4612 -11.4612 -11.0834 -11.0834 -11.0521 -11.0521 -10.9029 -10.9029 -10.8533 -10.8533 3.9093 3.9093 4.1833 4.1833 5.0221 5.0221 5.3652 5.3652 11.7887 11.7887 12.1746 12.1746 12.9580 12.9580 13.4686 13.4686 13.6621 13.6621 14.2268 14.2268 14.3113 14.3113 14.7000 14.7000 15.2068 15.2068 15.6635 15.6635 16.0305 16.0305 16.5200 16.5200 16.7014 16.7014 16.9896 16.9896 18.5984 18.5984 19.2916 19.2916 22.4011 22.4011 22.8662 22.8662 22.9368 22.9368 23.0377 23.0377 23.1748 23.1748 23.2693 23.2693 23.5290 23.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0875 ( 3233 PWs) bands (ev): -35.6612 -35.6612 -35.6505 -35.6505 -35.5916 -35.5916 -35.5807 -35.5807 -13.3652 -13.3652 -13.3274 -13.3274 -13.2169 -13.2169 -13.1914 -13.1914 -11.4859 -11.4859 -11.4334 -11.4334 -11.2645 -11.2645 -11.2388 -11.2388 -11.0208 -11.0208 -11.0049 -11.0049 -10.9196 -10.9196 -10.8565 -10.8565 4.2247 4.2247 4.3156 4.3156 4.5532 4.5532 4.6231 4.6231 13.0315 13.0315 13.1646 13.1646 13.3390 13.3390 13.5842 13.5842 14.1008 14.1008 14.3210 14.3210 14.6023 14.6023 14.9362 14.9362 15.0090 15.0090 15.2314 15.2314 15.8470 15.8470 15.9553 15.9553 17.7487 17.7487 17.9968 17.9968 19.2401 19.2401 19.7700 19.7700 20.0413 20.0413 20.1827 20.1827 21.1998 21.1998 21.3950 21.3950 21.9634 21.9634 22.1208 22.1208 22.7317 22.7317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 =-0.1111 0.4491-0.0875 ( 3240 PWs) bands (ev): -35.6144 -35.6144 -35.6072 -35.6072 -35.5477 -35.5477 -35.5406 -35.5406 -13.4312 -13.4312 -13.4146 -13.4146 -13.3493 -13.3493 -13.3377 -13.3377 -11.5579 -11.5579 -11.5334 -11.5334 -11.4355 -11.4355 -11.4203 -11.4203 -11.1225 -11.1225 -11.0918 -11.0918 -10.9376 -10.9376 -10.8819 -10.8819 4.1037 4.1037 4.3041 4.3041 4.8754 4.8754 5.0812 5.0812 12.2843 12.2843 12.5235 12.5235 13.2134 13.2134 13.5866 13.5866 13.6448 13.6448 14.0061 14.0061 14.5424 14.5424 14.7077 14.7077 14.9381 14.9381 15.1806 15.1806 15.6943 15.6943 15.8402 15.8402 17.6534 17.6534 17.8126 17.8126 19.0842 19.0842 19.5762 19.5762 21.1063 21.1063 21.3437 21.3437 22.0040 22.0040 22.1572 22.1572 22.8494 22.8494 23.0422 23.0422 23.4998 23.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0875 ( 3252 PWs) bands (ev): -35.5886 -35.5886 -35.5849 -35.5849 -35.5238 -35.5238 -35.5200 -35.5200 -13.4523 -13.4523 -13.4441 -13.4441 -13.3916 -13.3916 -13.3817 -13.3817 -11.5478 -11.5478 -11.5210 -11.5210 -11.5075 -11.5075 -11.4918 -11.4918 -11.2749 -11.2749 -11.2376 -11.2376 -10.9921 -10.9921 -10.9533 -10.9533 4.3419 4.3419 4.4866 4.4866 4.8841 4.8841 5.0252 5.0252 12.4515 12.4515 12.7449 12.7449 13.3140 13.3140 13.3534 13.3534 13.6296 13.6296 13.8300 13.8300 14.1029 14.1029 14.2256 14.2256 14.6055 14.6055 14.7725 14.7725 15.3538 15.3538 15.6250 15.6250 18.8480 18.8480 18.8647 18.8647 19.8356 19.8356 19.9163 19.9163 20.8171 20.8171 21.1050 21.1050 21.7591 21.7591 21.9075 21.9075 22.6296 22.6296 22.8062 22.8062 23.3636 23.3636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.8088 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.9360 ev ! total energy = -554.61582589 Ry Harris-Foulkes estimate = -554.61582589 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.32257347 Ry hartree contribution = 62.08193868 Ry xc contribution = -97.85331186 Ry ewald contribution = -494.52157836 Ry smearing contrib. (-TS) = -0.00030088 Ry convergence has been achieved in 12 iterations Writing output data file NbN.save init_run : 2.21s CPU 2.29s WALL ( 1 calls) electrons : 67.03s CPU 68.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.70s CPU 59.72s WALL ( 12 calls) sum_band : 7.54s CPU 7.61s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.74s CPU 0.75s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 775 calls) cegterg : 56.82s CPU 57.69s WALL ( 372 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.89s WALL ( 372 calls) addusdens : 0.29s CPU 0.30s WALL ( 12 calls) Called by *egterg: h_psi : 27.14s CPU 27.79s WALL ( 1774 calls) s_psi : 5.01s CPU 5.07s WALL ( 1774 calls) g_psi : 0.06s CPU 0.07s WALL ( 1371 calls) cdiaghg : 20.36s CPU 20.49s WALL ( 1743 calls) cegterg:over : 2.00s CPU 2.06s WALL ( 1371 calls) cegterg:upda : 1.54s CPU 1.57s WALL ( 1371 calls) cegterg:last : 0.53s CPU 0.58s WALL ( 372 calls) cdiaghg:chol : 1.22s CPU 1.19s WALL ( 1743 calls) cdiaghg:inve : 0.80s CPU 0.82s WALL ( 1743 calls) cdiaghg:para : 1.46s CPU 1.49s WALL ( 3486 calls) Called by h_psi: h_psi:vloc : 20.85s CPU 21.49s WALL ( 1774 calls) h_psi:vnl : 6.20s CPU 6.20s WALL ( 1774 calls) add_vuspsi : 3.29s CPU 3.30s WALL ( 1774 calls) General routines calbec : 3.89s CPU 3.90s WALL ( 2146 calls) fft : 0.05s CPU 0.07s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 23.31s CPU 23.92s WALL ( 407964 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 9.32s CPU 9.92s WALL ( 408451 calls) PWSCF : 1m12.34s CPU 1m15.05s WALL This run was terminated on: 20:56:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=