Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:51:59 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 band group 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 172 106 30 4938 2386 358 Max 174 107 31 4939 2405 360 Sum 12449 7693 2177 355587 172413 25865 bravais-lattice index = 14 lattice parameter (alat) = 21.9860 a.u. unit-cell volume = 3610.5621 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 21.986017 celldm(2)= 1.000000 celldm(3)= 0.339731 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.339731 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.943506 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.4905843), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.9811685), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.4717528), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.4905843), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.9811685), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.4717528), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.4905843), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.9811685), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.4717528), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 355587 G-vectors FFT dimensions: ( 125, 125, 45) Smooth grid: 172413 G-vectors FFT dimensions: ( 100, 100, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.78 Mb ( 608, 192) NL pseudopotentials 1.67 Mb ( 304, 360) Each V/rho on FFT grid 0.24 Mb ( 15625) Each G-vector array 0.04 Mb ( 4939) G-vector shells 0.02 Mb ( 2491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.12 Mb ( 608, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.11 Mb ( 360, 2, 192) Arrays for rho mixing 1.91 Mb ( 15625, 8) Initial potential from superposition of free atoms starting charge 159.99440, renormalised to 160.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.9 secs total energy = -959.33265423 Ry Harris-Foulkes estimate = -961.92638006 Ry estimated scf accuracy < 3.30090297 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.9 total cpu time spent up to now is 59.1 secs total energy = -955.88273016 Ry Harris-Foulkes estimate = -965.14975007 Ry estimated scf accuracy < 33.87755472 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.6 total cpu time spent up to now is 84.6 secs total energy = -961.20436141 Ry Harris-Foulkes estimate = -961.42277910 Ry estimated scf accuracy < 0.91641362 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 1.9 total cpu time spent up to now is 101.9 secs total energy = -961.24235204 Ry Harris-Foulkes estimate = -961.30853384 Ry estimated scf accuracy < 0.26987904 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.2 total cpu time spent up to now is 119.3 secs total energy = -961.22374951 Ry Harris-Foulkes estimate = -961.26111692 Ry estimated scf accuracy < 0.10890433 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-05, avg # of iterations = 2.9 total cpu time spent up to now is 139.2 secs total energy = -961.24500051 Ry Harris-Foulkes estimate = -961.24588271 Ry estimated scf accuracy < 0.00251933 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 3.4 total cpu time spent up to now is 164.8 secs total energy = -961.24529195 Ry Harris-Foulkes estimate = -961.24574279 Ry estimated scf accuracy < 0.00095664 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 187.5 secs total energy = -961.24549501 Ry Harris-Foulkes estimate = -961.24559297 Ry estimated scf accuracy < 0.00020142 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 209.9 secs total energy = -961.24554397 Ry Harris-Foulkes estimate = -961.24555235 Ry estimated scf accuracy < 0.00002659 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 230.1 secs total energy = -961.24554356 Ry Harris-Foulkes estimate = -961.24555004 Ry estimated scf accuracy < 0.00001999 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 248.7 secs total energy = -961.24554645 Ry Harris-Foulkes estimate = -961.24554657 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 4.0 total cpu time spent up to now is 274.6 secs total energy = -961.24554677 Ry Harris-Foulkes estimate = -961.24554680 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 294.3 secs total energy = -961.24554677 Ry Harris-Foulkes estimate = -961.24554678 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.8 total cpu time spent up to now is 316.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21557 PWs) bands (ev): -51.8829 -51.8829 -51.8829 -51.8829 -51.8824 -51.8824 -51.8824 -51.8824 -29.5137 -29.5137 -29.5136 -29.5136 -29.5107 -29.5107 -29.5107 -29.5107 -27.5424 -27.5424 -27.5424 -27.5424 -27.5396 -27.5396 -27.5396 -27.5396 -27.2854 -27.2854 -27.2854 -27.2854 -27.2779 -27.2779 -27.2779 -27.2779 -14.2945 -14.2945 -14.2935 -14.2935 -14.2810 -14.2810 -14.2810 -14.2810 -10.8184 -10.8184 -10.7322 -10.7322 -10.4659 -10.4659 -10.4631 -10.4631 -10.1643 -10.1643 -10.1331 -10.1331 -10.0902 -10.0902 -10.0879 -10.0879 -9.9996 -9.9996 -9.9986 -9.9986 -9.9397 -9.9397 -9.8563 -9.8563 -0.5110 -0.5110 -0.5066 -0.5066 -0.4622 -0.4622 -0.3940 -0.3940 -0.2270 -0.2270 -0.2068 -0.2068 0.0187 0.0187 0.2745 0.2745 0.2819 0.2819 0.2940 0.2940 0.3144 0.3144 0.3888 0.3888 0.4047 0.4047 0.4722 0.4722 0.5428 0.5428 0.6647 0.6647 0.6857 0.6857 0.8954 0.8954 1.0023 1.0023 1.0208 1.0208 1.0968 1.0968 1.1452 1.1452 1.2704 1.2704 1.2878 1.2878 1.3083 1.3083 1.3832 1.3832 1.5228 1.5228 1.6395 1.6395 1.7993 1.7993 1.8468 1.8468 2.1485 2.1485 2.1973 2.1973 2.3000 2.3000 2.3949 2.3949 2.5009 2.5009 2.5425 2.5425 2.5704 2.5704 2.5843 2.5843 2.6403 2.6403 2.6826 2.6826 2.7536 2.7536 2.8486 2.8486 2.8824 2.8824 2.9346 2.9346 3.0542 3.0542 3.0944 3.0944 3.1085 3.1085 3.1396 3.1396 5.1020 5.1020 5.2265 5.2265 5.2444 5.2444 5.5054 5.5054 5.5440 5.5440 5.5761 5.5761 5.6168 5.6168 5.7111 5.7111 5.8733 5.8733 5.8769 5.8769 5.9173 5.9173 5.9674 5.9674 7.2604 7.2604 7.2690 7.2690 7.3714 7.3714 7.8222 7.8222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4906 ( 21549 PWs) bands (ev): -51.8822 -51.8822 -51.8821 -51.8821 -51.8817 -51.8817 -51.8817 -51.8817 -29.5259 -29.5259 -29.5259 -29.5259 -29.5230 -29.5230 -29.5230 -29.5230 -27.5675 -27.5675 -27.5674 -27.5674 -27.5647 -27.5647 -27.5647 -27.5647 -27.2839 -27.2839 -27.2838 -27.2838 -27.2763 -27.2763 -27.2763 -27.2763 -14.0242 -14.0242 -14.0233 -14.0233 -14.0114 -14.0114 -14.0114 -14.0114 -10.7834 -10.7834 -10.7078 -10.7078 -10.4352 -10.4352 -10.4327 -10.4327 -10.1180 -10.1180 -10.0946 -10.0946 -10.0653 -10.0653 -10.0634 -10.0634 -9.9710 -9.9710 -9.9701 -9.9701 -9.9265 -9.9265 -9.8476 -9.8476 -0.6067 -0.6067 -0.6056 -0.6056 -0.5235 -0.5235 -0.4985 -0.4985 -0.2938 -0.2938 -0.2689 -0.2689 -0.2532 -0.2532 -0.1944 -0.1944 -0.0915 -0.0915 -0.0833 -0.0833 -0.0058 -0.0058 -0.0003 -0.0003 0.0229 0.0229 0.0852 0.0852 0.2459 0.2459 0.2529 0.2529 0.3137 0.3137 0.3374 0.3374 0.6066 0.6066 0.6222 0.6222 0.7457 0.7457 0.9256 0.9256 1.0578 1.0578 1.1212 1.1212 1.1284 1.1284 1.1949 1.1949 1.4917 1.4917 1.5480 1.5480 1.8455 1.8455 1.9271 1.9271 2.0930 2.0930 2.1862 2.1862 2.3063 2.3063 2.3612 2.3612 2.4612 2.4612 2.4988 2.4988 2.5326 2.5326 2.5652 2.5652 2.6153 2.6153 2.6523 2.6523 2.7123 2.7123 2.7853 2.7853 2.8189 2.8189 2.8949 2.8949 2.9237 2.9237 2.9754 2.9754 3.0060 3.0060 3.0681 3.0681 5.1458 5.1458 5.2406 5.2406 5.2618 5.2618 5.5736 5.5736 5.9464 5.9464 5.9708 5.9708 5.9971 5.9971 6.0382 6.0382 6.1570 6.1570 6.1647 6.1647 6.1903 6.1903 6.2196 6.2196 7.3110 7.3110 7.3177 7.3177 7.4419 7.4419 7.8536 7.8536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.9812 ( 21577 PWs) bands (ev): -51.8808 -51.8808 -51.8807 -51.8807 -51.8802 -51.8802 -51.8802 -51.8802 -29.5509 -29.5509 -29.5509 -29.5509 -29.5483 -29.5483 -29.5483 -29.5483 -27.6154 -27.6154 -27.6154 -27.6154 -27.6126 -27.6126 -27.6126 -27.6126 -27.2807 -27.2807 -27.2807 -27.2807 -27.2732 -27.2732 -27.2732 -27.2732 -13.4274 -13.4274 -13.4268 -13.4268 -13.4172 -13.4172 -13.4172 -13.4172 -10.7088 -10.7088 -10.6639 -10.6639 -10.3717 -10.3717 -10.3703 -10.3703 -10.0166 -10.0166 -10.0149 -10.0149 -10.0132 -10.0132 -9.9995 -9.9995 -9.9125 -9.9125 -9.9118 -9.9118 -9.9098 -9.9098 -9.8454 -9.8454 -1.8181 -1.8181 -1.8081 -1.8081 -1.7972 -1.7972 -1.7971 -1.7971 -0.8891 -0.8891 -0.8549 -0.8549 -0.7583 -0.7583 -0.7568 -0.7568 -0.6375 -0.6375 -0.6105 -0.6105 -0.4947 -0.4947 -0.4823 -0.4823 -0.1814 -0.1814 -0.1532 -0.1532 -0.1426 -0.1426 -0.0881 -0.0881 0.0331 0.0331 0.1137 0.1137 0.6030 0.6030 0.6322 0.6322 0.7540 0.7540 0.8443 0.8443 1.0656 1.0656 1.1393 1.1393 1.2016 1.2016 1.2441 1.2441 1.3862 1.3862 1.4318 1.4318 1.7224 1.7224 1.7768 1.7768 1.8754 1.8754 1.8799 1.8799 2.0202 2.0202 2.0410 2.0410 2.2165 2.2165 2.2503 2.2503 2.2665 2.2665 2.3125 2.3125 2.4189 2.4189 2.5224 2.5224 2.5635 2.5635 2.6373 2.6373 2.6613 2.6613 2.6904 2.6904 2.8977 2.8977 2.9122 2.9122 2.9691 2.9691 2.9909 2.9909 5.2511 5.2511 5.2923 5.2923 5.3057 5.3057 5.5522 5.5522 6.8688 6.8688 6.8801 6.8801 6.9069 6.9069 6.9306 6.9306 6.9552 6.9552 6.9644 6.9644 7.0134 7.0134 7.0448 7.0448 7.4583 7.4583 7.4618 7.4618 7.5813 7.5813 7.8715 7.8715 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 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2.0978 2.1254 2.1254 2.2597 2.2597 2.2662 2.2662 2.3600 2.3600 2.4912 2.4912 2.5623 2.5623 2.6119 2.6119 2.6379 2.6379 2.8948 2.8948 2.9095 2.9095 2.9349 2.9349 2.9675 2.9675 5.3131 5.3131 5.3189 5.3189 5.3297 5.3297 5.4866 5.4866 7.1919 7.1919 7.2011 7.2011 7.3660 7.3660 7.4414 7.4414 7.4548 7.4548 7.4800 7.4800 7.5253 7.5253 7.5386 7.5386 7.6784 7.6784 7.6909 7.6909 7.7282 7.7282 7.8459 7.8459 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.8770 2.8787 2.9707 2.9986 3.0158 3.0428 3.0592 3.0720 3.1132 3.1181 3.1385 5.0955 5.1221 5.1683 5.1767 5.3060 5.3235 5.4365 5.4554 5.5207 5.5253 5.5385 5.5805 5.6529 5.6655 5.6936 5.7060 5.8521 5.8540 5.8554 5.8598 5.9076 5.9190 5.9384 5.9559 7.2392 7.2418 7.2519 7.2520 7.5571 7.5592 7.7727 7.7739 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.4906 ( 21567 PWs) bands (ev): -51.8822 -51.8822 -51.8822 -51.8822 -51.8818 -51.8818 -51.8817 -51.8817 -29.5259 -29.5259 -29.5259 -29.5259 -29.5230 -29.5230 -29.5230 -29.5230 -27.5675 -27.5675 -27.5675 -27.5674 -27.5647 -27.5647 -27.5647 -27.5647 -27.2839 -27.2839 -27.2838 -27.2838 -27.2763 -27.2763 -27.2763 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5.2036 5.2093 5.3292 5.3474 5.4907 5.5010 5.9285 5.9343 5.9437 5.9507 6.0159 6.0323 6.0433 6.0476 6.1375 6.1430 6.1438 6.1523 6.1808 6.1882 6.2068 6.2104 7.2715 7.2727 7.2839 7.2845 7.6082 7.6100 7.8034 7.8045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.9199 6.9239 6.9567 6.9612 6.9712 6.9782 7.0191 7.0242 7.0331 7.0377 7.3925 7.3955 7.4073 7.4088 7.6907 7.6914 7.8210 7.8219 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-1.4718 ( 21538 PWs) bands (ev): -51.8800 -51.8800 -51.8799 -51.8799 -51.8794 -51.8794 -51.8794 -51.8794 -29.5637 -29.5637 -29.5637 -29.5637 -29.5612 -29.5612 -29.5612 -29.5612 -27.6383 -27.6383 -27.6383 -27.6383 -27.6356 -27.6356 -27.6356 -27.6356 -27.2791 -27.2791 -27.2791 -27.2791 -27.2716 -27.2716 -27.2716 -27.2716 -13.0913 -13.0913 -13.0912 -13.0912 -13.0834 -13.0834 -13.0834 -13.0834 -10.6579 -10.6579 -10.6565 -10.6565 -10.3386 -10.3386 -10.3386 -10.3386 -9.9960 -9.9958 -9.9958 -9.9957 -9.9330 -9.9330 -9.9290 -9.9290 -9.8941 -9.8940 -9.8884 -9.8884 -9.8856 -9.8854 -9.8840 -9.8840 -2.5690 -2.5690 -2.5681 -2.5681 -2.5475 -2.5474 -2.5474 -2.5474 -1.1265 -1.1247 -1.1232 -1.1211 -1.0182 -1.0168 -1.0161 -1.0159 -0.8396 -0.8373 -0.8281 -0.8263 -0.7096 -0.7074 -0.7066 -0.7047 -0.1947 -0.1892 -0.1884 -0.1840 -0.1045 -0.0969 -0.0816 -0.0713 0.0838 0.0962 0.1174 0.1316 0.5950 0.6163 0.6167 0.6349 0.8119 0.8387 0.9127 0.9454 1.0219 1.0329 1.0975 1.1110 1.1191 1.1498 1.1662 1.2113 1.2673 1.3005 1.3058 1.3502 1.4500 1.4614 1.5398 1.5465 1.8693 1.9125 1.9288 1.9292 1.9490 1.9802 1.9999 2.0331 2.0661 2.1188 2.1253 2.1341 2.1900 2.2064 2.2259 2.2866 2.3069 2.3221 2.3231 2.3990 2.4031 2.4220 2.4751 2.5219 2.5436 2.5795 2.6079 2.6263 2.8261 2.8499 2.9228 2.9372 2.9500 2.9535 3.0307 3.0387 5.2726 5.2885 5.2891 5.3018 5.4125 5.4156 5.4771 5.4831 7.1234 7.1262 7.1355 7.1374 7.4135 7.4242 7.4364 7.4365 7.4410 7.4541 7.4702 7.4816 7.5294 7.5338 7.5342 7.5347 7.6333 7.6514 7.6556 7.6590 7.7591 7.7591 7.8171 7.8208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.0000 ( 21601 PWs) bands (ev): -51.8830 -51.8830 -51.8829 -51.8829 -51.8826 -51.8826 -51.8825 -51.8825 -29.5137 -29.5137 -29.5137 -29.5137 -29.5107 -29.5107 -29.5107 -29.5107 -27.5424 -27.5424 -27.5424 -27.5424 -27.5396 -27.5396 -27.5396 -27.5396 -27.2854 -27.2854 -27.2854 -27.2854 -27.2779 -27.2779 -27.2779 -27.2779 -14.2942 -14.2941 -14.2939 -14.2939 -14.2810 -14.2810 -14.2810 -14.2810 -10.7838 -10.7835 -10.7616 -10.7613 -10.4646 -10.4646 -10.4611 -10.4611 -10.2050 -10.2038 -10.1971 -10.1964 -10.0471 -10.0459 -10.0317 -10.0299 -10.0198 -10.0182 -9.9989 -9.9988 -9.9000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.4906 ( 21586 PWs) bands (ev): -51.8823 -51.8823 -51.8822 -51.8822 -51.8818 -51.8818 -51.8818 -51.8818 -29.5259 -29.5259 -29.5259 -29.5259 -29.5230 -29.5230 -29.5230 -29.5230 -27.5675 -27.5675 -27.5675 -27.5675 -27.5647 -27.5647 -27.5647 -27.5647 -27.2839 -27.2839 -27.2839 -27.2839 -27.2763 -27.2763 -27.2763 -27.2763 -14.0239 -14.0239 -14.0236 -14.0236 -14.0115 -14.0115 -14.0114 -14.0114 -10.7531 -10.7528 -10.7338 -10.7335 -10.4336 -10.4336 -10.4310 -10.4310 -10.1622 -10.1611 -10.1557 -10.1550 -10.0203 -10.0192 -10.0043 -10.0028 -9.9920 -9.9905 -9.9704 -9.9704 -9.8896 -9.8886 -9.8727 -9.8717 -0.6561 -0.6535 -0.6340 -0.6326 -0.5179 -0.5177 -0.4957 -0.4932 -0.2805 -0.2801 -0.2715 -0.2701 -0.2225 -0.2169 -0.2067 -0.2004 -0.1027 -0.1002 -0.0946 -0.0903 -0.0318 -0.0285 -0.0196 -0.0163 0.1013 0.1070 0.1270 0.1279 0.1943 0.1958 0.2154 0.2182 0.3104 0.3107 0.3252 0.3282 0.4278 0.4359 0.4885 0.4933 0.9005 0.9035 0.9448 0.9511 1.0424 1.0621 1.1816 1.1880 1.3077 1.3165 1.4881 1.4923 1.5439 1.5491 1.6547 1.6639 1.6954 1.7079 1.8747 1.9018 2.1305 2.1367 2.1507 2.1665 2.2261 2.2610 2.2964 2.3215 2.3752 2.3812 2.3971 2.4150 2.5096 2.5227 2.5619 2.5672 2.6063 2.6169 2.6433 2.6548 2.6824 2.7079 2.7364 2.7378 2.7803 2.8033 2.8403 2.8578 2.9205 2.9341 2.9661 2.9844 3.0575 3.0612 3.0909 3.1092 5.1694 5.1761 5.2208 5.2242 5.3231 5.3380 5.4255 5.4356 5.9248 5.9259 5.9391 5.9435 6.0153 6.0193 6.0346 6.0399 6.1378 6.1414 6.1455 6.1459 6.1706 6.1749 6.1911 6.1948 7.2493 7.2499 7.2541 7.2561 7.7209 7.7223 7.8196 7.8203 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.9812 ( 21518 PWs) bands (ev): -51.8807 -51.8807 -51.8806 -51.8806 -51.8801 -51.8801 -51.8801 -51.8801 -29.5509 -29.5509 -29.5509 -29.5509 -29.5483 -29.5483 -29.5482 -29.5482 -27.6154 -27.6154 -27.6154 -27.6154 -27.6126 -27.6126 -27.6126 -27.6126 -27.2807 -27.2807 -27.2807 -27.2807 -27.2732 -27.2732 -27.2732 -27.2732 -13.4272 -13.4272 -13.4270 -13.4270 -13.4172 -13.4172 -13.4172 -13.4172 -10.6908 -10.6907 -10.6795 -10.6794 -10.3707 -10.3706 -10.3697 -10.3697 -10.0637 -10.0631 -10.0606 -10.0603 -9.9645 -9.9640 -9.9486 -9.9479 -9.9340 -9.9332 -9.9123 -9.9122 -9.8799 -9.8795 -9.8658 -9.8652 -1.8141 -1.8141 -1.8115 -1.8114 -1.7977 -1.7977 -1.7972 -1.7971 -0.8725 -0.8723 -0.8625 -0.8625 -0.7527 -0.7519 -0.7479 -0.7472 -0.6272 -0.6251 -0.6200 -0.6183 -0.5104 -0.5089 -0.4898 -0.4895 -0.1989 -0.1985 -0.1722 -0.1714 -0.1269 -0.1232 -0.0740 -0.0714 0.0855 0.0907 0.1117 0.1169 0.4798 0.4807 0.5297 0.5354 0.8398 0.8502 0.8897 0.8978 0.9883 0.9951 1.1228 1.1232 1.2137 1.2167 1.3098 1.3239 1.3823 1.3842 1.4688 1.4749 1.6145 1.6215 1.6733 1.6780 1.8562 1.8674 2.0149 2.0314 2.0425 2.0980 2.1516 2.1673 2.2010 2.2161 2.2324 2.2383 2.2634 2.2651 2.3454 2.3679 2.3697 2.3972 2.4837 2.4942 2.5255 2.5276 2.5633 2.5712 2.6894 2.6972 2.7387 2.7461 2.8228 2.8426 2.8804 2.8805 3.0246 3.0359 3.0593 3.0618 5.2377 5.2430 5.2659 5.2664 5.4147 5.4188 5.4792 5.4801 6.8333 6.8348 6.8430 6.8458 6.9097 6.9106 6.9241 6.9247 6.9426 6.9469 6.9609 6.9644 7.0186 7.0210 7.0250 7.0281 7.3535 7.3567 7.3626 7.3656 7.7467 7.7475 7.8094 7.8102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-1.4718 ( 21526 PWs) bands (ev): -51.8800 -51.8800 -51.8799 -51.8799 -51.8794 -51.8794 -51.8794 -51.8794 -29.5637 -29.5637 -29.5637 -29.5637 -29.5612 -29.5612 -29.5612 -29.5612 -27.6383 -27.6383 -27.6383 -27.6383 -27.6356 -27.6356 -27.6355 -27.6355 -27.2791 -27.2791 -27.2791 -27.2791 -27.2716 -27.2716 -27.2716 -27.2716 -13.0913 -13.0913 -13.0912 -13.0912 -13.0834 -13.0834 -13.0834 -13.0834 -10.6572 -10.6572 -10.6565 -10.6565 -10.3386 -10.3386 -10.3386 -10.3386 -10.0003 -10.0002 -10.0002 -10.0001 -9.9278 -9.9277 -9.9254 -9.9254 -9.8949 -9.8949 -9.8907 -9.8906 -9.8848 -9.8848 -9.8823 -9.8823 -2.5688 -2.5688 -2.5684 -2.5684 -2.5474 -2.5474 -2.5474 -2.5474 -1.1240 -1.1233 -1.1206 -1.1200 -1.0158 -1.0152 -1.0125 -1.0118 -0.8356 -0.8340 -0.8298 -0.8284 -0.7075 -0.7065 -0.6960 -0.6956 -0.2003 -0.1984 -0.1780 -0.1769 -0.0936 -0.0921 -0.0775 -0.0754 0.1084 0.1206 0.1268 0.1392 0.5696 0.5771 0.5946 0.6029 0.7654 0.7774 0.8607 0.8742 0.9835 1.0502 1.0764 1.0766 1.1101 1.1437 1.1859 1.2270 1.2306 1.2470 1.3275 1.3346 1.5465 1.5872 1.6490 1.6663 1.7140 1.7732 1.8405 1.8878 1.9387 2.0081 2.0517 2.0631 2.0757 2.1243 2.1455 2.1617 2.1946 2.2140 2.2427 2.2495 2.3284 2.3483 2.4095 2.4138 2.4653 2.4741 2.5282 2.5419 2.5658 2.5680 2.6095 2.6344 2.7650 2.7908 2.8400 2.8458 3.0284 3.0365 3.0614 3.0676 5.2669 5.2724 5.2844 5.2845 5.4507 5.4517 5.4822 5.4870 7.0709 7.0755 7.0806 7.0844 7.4233 7.4324 7.4347 7.4399 7.4453 7.4549 7.4569 7.4680 7.5270 7.5271 7.5289 7.5302 7.6226 7.6342 7.6414 7.6434 7.7731 7.7739 7.8034 7.8070 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.1607 ev ! total energy = -961.24554678 Ry Harris-Foulkes estimate = -961.24554678 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -565.22778689 Ry hartree contribution = 332.99642417 Ry xc contribution = -207.83847791 Ry ewald contribution = -521.17570614 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NbBr3O.save init_run : 13.46s CPU 8.88s WALL ( 1 calls) electrons : 423.22s CPU 305.71s WALL ( 1 calls) Called by init_run: wfcinit : 11.24s CPU 7.51s WALL ( 1 calls) potinit : 0.32s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 321.22s CPU 252.20s WALL ( 14 calls) sum_band : 94.91s CPU 49.53s WALL ( 14 calls) v_of_rho : 0.65s CPU 0.33s WALL ( 15 calls) v_h : 0.06s CPU 0.03s WALL ( 15 calls) v_xc : 0.59s CPU 0.30s WALL ( 15 calls) newd : 5.96s CPU 3.39s WALL ( 15 calls) mix_rho : 0.48s CPU 0.25s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.39s WALL ( 348 calls) cegterg : 313.44s CPU 248.10s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.20s CPU 2.14s WALL ( 168 calls) addusdens : 3.08s CPU 1.92s WALL ( 14 calls) Called by *egterg: h_psi : 239.30s CPU 172.58s WALL ( 644 calls) s_psi : 9.47s CPU 9.39s WALL ( 644 calls) g_psi : 0.17s CPU 0.18s WALL ( 464 calls) cdiaghg : 45.31s CPU 45.46s WALL ( 632 calls) cegterg:over : 9.90s CPU 9.87s WALL ( 464 calls) cegterg:upda : 7.11s CPU 7.07s WALL ( 464 calls) cegterg:last : 3.19s CPU 3.17s WALL ( 168 calls) cdiaghg:chol : 1.82s CPU 1.87s WALL ( 632 calls) cdiaghg:inve : 1.46s CPU 1.46s WALL ( 632 calls) cdiaghg:para : 3.28s CPU 3.30s WALL ( 1264 calls) Called by h_psi: h_psi:vloc : 220.52s CPU 154.03s WALL ( 644 calls) h_psi:vnl : 17.92s CPU 17.95s WALL ( 644 calls) add_vuspsi : 8.26s CPU 8.21s WALL ( 644 calls) General routines calbec : 19.58s CPU 14.81s WALL ( 812 calls) fft : 1.89s CPU 1.00s WALL ( 449 calls) ffts : 0.38s CPU 0.18s WALL ( 116 calls) fftw : 284.38s CPU 185.16s WALL ( 390880 calls) interpolate : 0.76s CPU 0.40s WALL ( 116 calls) Parallel routines fft_scatter : 181.31s CPU 129.45s WALL ( 391445 calls) PWSCF : 7m29.46s CPU 5m30.67s WALL This run was terminated on: 21:57:30 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=