Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 111 29 7251 7251 973 Max 112 112 30 7256 7256 977 Sum 8015 8015 2109 522191 522191 70181 bravais-lattice index = 14 lattice parameter (alat) = 19.8213 a.u. unit-cell volume = 3697.8668 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 19.821336 celldm(2)= 0.623034 celldm(3)= 0.763371 celldm(4)= 0.056519 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 0.623034 0.000000 ) a(3) = ( 0.000000 0.043145 0.762151 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.605050 -0.090860 ) b(3) = ( 0.000000 0.000000 1.312076 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Br 7.00 79.90400 Br( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4373587), wk = 0.0740741 k( 3) = ( 0.0000000 0.5350166 -0.0302868), wk = 0.0740741 k( 4) = ( 0.0000000 0.5350166 0.4070719), wk = 0.0740741 k( 5) = ( 0.0000000 0.5350166 -0.4676455), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4373587), wk = 0.0740741 k( 8) = ( 0.3333333 0.5350166 -0.0302868), wk = 0.0740741 k( 9) = ( 0.3333333 0.5350166 0.4070719), wk = 0.0740741 k( 10) = ( 0.3333333 0.5350166 -0.4676455), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.4373587), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5350166 0.0302868), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5350166 -0.4070719), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5350166 0.4676455), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 522191 G-vectors FFT dimensions: ( 135, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.07 Mb ( 1866, 178) NL pseudopotentials 5.13 Mb ( 933, 360) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 7252) G-vector shells 0.05 Mb ( 7051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.27 Mb ( 1866, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.96 Mb ( 360, 2, 178) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 147.97043, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 165.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 6.9 total cpu time spent up to now is 95.4 secs total energy = -1102.94531514 Ry Harris-Foulkes estimate = -1103.10013808 Ry estimated scf accuracy < 0.29169759 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.8 total cpu time spent up to now is 140.2 secs total energy = -1102.98381723 Ry Harris-Foulkes estimate = -1103.06066532 Ry estimated scf accuracy < 0.13088263 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 3.2 total cpu time spent up to now is 182.7 secs total energy = -1103.01940383 Ry Harris-Foulkes estimate = -1103.03121257 Ry estimated scf accuracy < 0.02471064 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 4.4 total cpu time spent up to now is 223.3 secs total energy = -1103.02513455 Ry Harris-Foulkes estimate = -1103.02597708 Ry estimated scf accuracy < 0.00214864 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 6.1 total cpu time spent up to now is 266.4 secs total energy = -1103.02561359 Ry Harris-Foulkes estimate = -1103.02567191 Ry estimated scf accuracy < 0.00015567 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 305.7 secs total energy = -1103.02565615 Ry Harris-Foulkes estimate = -1103.02565977 Ry estimated scf accuracy < 0.00001327 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 341.7 secs total energy = -1103.02566013 Ry Harris-Foulkes estimate = -1103.02566005 Ry estimated scf accuracy < 0.00000118 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 380.8 secs total energy = -1103.02566055 Ry Harris-Foulkes estimate = -1103.02566050 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 417.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65269 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1374 -12.1374 -12.1111 -12.1111 -12.1062 -12.1062 -12.0828 -12.0828 -12.0680 -12.0680 -12.0492 -12.0492 -12.0488 -12.0488 -12.0262 -12.0262 -11.9571 -11.9571 -11.8609 -11.8609 -11.8226 -11.8226 -11.7713 -11.7713 -11.6660 -11.6660 -11.6081 -11.6081 -11.5497 -11.5497 -11.5488 -11.5488 -11.5296 -11.5296 -11.5292 -11.5292 -11.4336 -11.4336 -11.4323 -11.4323 -11.2977 -11.2977 -11.2952 -11.2952 -11.0989 -11.0989 -11.0942 -11.0942 -11.0096 -11.0096 -10.9129 -10.9129 -10.8500 -10.8500 -10.8438 -10.8438 -10.8155 -10.8155 -10.7954 -10.7954 -10.7783 -10.7783 -10.7526 -10.7526 -3.8719 -3.8719 -3.8125 -3.8125 -2.7272 -2.7272 -2.6174 -2.6174 -1.1340 -1.1340 -1.0584 -1.0584 -0.8903 -0.8903 -0.8218 -0.8218 -0.8211 -0.8211 -0.7879 -0.7879 -0.7095 -0.7095 -0.5144 -0.5144 -0.2270 -0.2270 -0.1068 -0.1068 0.0390 0.0390 0.0439 0.0439 0.1381 0.1381 0.2533 0.2533 0.2656 0.2656 0.4208 0.4208 0.6677 0.6677 0.8124 0.8124 0.8516 0.8516 0.9525 0.9525 0.9634 0.9634 1.0399 1.0399 1.0656 1.0656 1.1190 1.1190 1.1740 1.1740 1.2764 1.2764 1.2768 1.2768 1.3809 1.3809 1.4919 1.4919 1.5078 1.5078 1.6524 1.6524 1.7997 1.7997 1.9109 1.9109 2.0910 2.0910 5.7181 5.7181 5.9669 5.9669 6.7925 6.7925 6.9211 6.9211 6.9263 6.9263 7.4043 7.4043 7.4120 7.4120 7.9722 7.9722 8.2705 8.2705 8.4440 8.4440 8.5646 8.5646 8.8367 8.8367 8.8751 8.8751 8.9633 8.9633 9.0551 9.0551 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 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 0.4374 ( 65216 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1255 -12.1255 -12.1057 -12.1057 -12.0943 -12.0943 -12.0851 -12.0851 -12.0609 -12.0609 -12.0537 -12.0537 -12.0413 -12.0413 -12.0290 -12.0290 -11.9580 -11.9580 -11.9029 -11.9029 -11.8251 -11.8251 -11.7806 -11.7806 -11.6590 -11.6590 -11.5843 -11.5843 -11.5530 -11.5530 -11.5477 -11.5477 -11.5321 -11.5321 -11.5280 -11.5280 -11.4365 -11.4365 -11.4309 -11.4309 -11.2970 -11.2970 -11.2934 -11.2934 -11.1101 -11.1101 -11.0966 -11.0966 -10.9919 -10.9919 -10.9032 -10.9032 -10.8745 -10.8745 -10.8430 -10.8430 -10.8074 -10.8074 -10.7986 -10.7986 -10.7809 -10.7809 -10.7603 -10.7603 -3.8681 -3.8681 -3.7764 -3.7764 -2.8139 -2.8139 -2.5212 -2.5212 -1.1567 -1.1567 -0.9965 -0.9965 -0.8739 -0.8739 -0.7835 -0.7835 -0.7216 -0.7216 -0.6391 -0.6391 -0.5891 -0.5891 -0.4691 -0.4691 -0.2807 -0.2807 -0.1848 -0.1848 -0.0997 -0.0997 -0.0160 -0.0160 0.0769 0.0769 0.2530 0.2530 0.3213 0.3213 0.4818 0.4818 0.5090 0.5090 0.7027 0.7027 0.7684 0.7684 0.8955 0.8955 0.9297 0.9297 0.9751 0.9751 0.9851 0.9851 1.0977 1.0977 1.1249 1.1249 1.1617 1.1617 1.2833 1.2833 1.3652 1.3652 1.4257 1.4257 1.5489 1.5489 1.6308 1.6308 1.7838 1.7838 2.1615 2.1615 2.2667 2.2667 5.4727 5.4727 6.0720 6.0720 6.7646 6.7646 7.0138 7.0138 7.2829 7.2829 7.3787 7.3787 7.4308 7.4308 7.8683 7.8683 8.4094 8.4094 8.4926 8.4926 8.7827 8.7827 8.8428 8.8428 8.8933 8.8933 9.0883 9.0883 9.2060 9.2060 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 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 0.5350-0.0303 ( 65264 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1446 -12.1446 -12.1155 -12.1155 -12.0869 -12.0869 -12.0789 -12.0789 -12.0638 -12.0638 -12.0542 -12.0542 -12.0410 -12.0410 -12.0205 -12.0205 -11.9299 -11.9299 -11.8458 -11.8458 -11.7956 -11.7956 -11.7704 -11.7704 -11.6583 -11.6583 -11.5977 -11.5977 -11.5514 -11.5514 -11.5444 -11.5444 -11.5343 -11.5343 -11.5295 -11.5295 -11.4424 -11.4424 -11.4338 -11.4338 -11.2970 -11.2970 -11.2947 -11.2947 -11.0969 -11.0969 -11.0911 -11.0911 -10.9953 -10.9953 -10.9648 -10.9648 -10.8916 -10.8916 -10.8664 -10.8664 -10.8254 -10.8254 -10.8043 -10.8043 -10.7915 -10.7915 -10.7696 -10.7696 -3.9936 -3.9936 -3.7845 -3.7845 -2.7781 -2.7781 -2.5563 -2.5563 -1.2180 -1.2180 -0.9731 -0.9731 -0.8505 -0.8505 -0.7601 -0.7601 -0.7335 -0.7335 -0.6575 -0.6575 -0.4883 -0.4883 -0.3954 -0.3954 -0.2697 -0.2697 -0.1691 -0.1691 -0.0764 -0.0764 0.0152 0.0152 0.1959 0.1959 0.3128 0.3128 0.4100 0.4100 0.5983 0.5983 0.6520 0.6520 0.7548 0.7548 0.8849 0.8849 0.9289 0.9289 0.9711 0.9711 0.9918 0.9918 1.0554 1.0554 1.1038 1.1038 1.1284 1.1284 1.2296 1.2296 1.2846 1.2846 1.4102 1.4102 1.4504 1.4504 1.4922 1.4922 1.5581 1.5581 1.7377 1.7377 1.8324 1.8324 2.1484 2.1484 5.7689 5.7689 6.0056 6.0056 6.4060 6.4060 6.7471 6.7471 6.7826 6.7826 7.3901 7.3901 7.4208 7.4208 7.6742 7.6742 8.2235 8.2235 8.4299 8.4299 8.4350 8.4350 8.7410 8.7410 8.9930 8.9930 9.0649 9.0649 9.1900 9.1901 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 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 0.5350 0.4071 ( 65251 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1259 -12.1259 -12.1108 -12.1108 -12.0990 -12.0990 -12.0772 -12.0772 -12.0592 -12.0592 -12.0542 -12.0542 -12.0430 -12.0430 -12.0216 -12.0216 -11.9271 -11.9271 -11.8603 -11.8603 -11.8034 -11.8034 -11.7925 -11.7925 -11.6382 -11.6382 -11.5721 -11.5721 -11.5550 -11.5550 -11.5475 -11.5475 -11.5325 -11.5325 -11.5293 -11.5293 -11.4427 -11.4427 -11.4355 -11.4355 -11.2958 -11.2958 -11.2926 -11.2926 -11.1046 -11.1046 -11.0976 -11.0976 -10.9761 -10.9761 -10.9545 -10.9545 -10.8899 -10.8899 -10.8609 -10.8609 -10.8451 -10.8451 -10.8352 -10.8352 -10.7865 -10.7865 -10.7705 -10.7705 -4.0036 -4.0036 -3.7398 -3.7398 -2.7360 -2.7360 -2.5878 -2.5878 -1.1743 -1.1743 -0.9531 -0.9531 -0.8494 -0.8494 -0.6888 -0.6888 -0.6208 -0.6208 -0.5046 -0.5046 -0.4302 -0.4302 -0.3951 -0.3951 -0.2297 -0.2297 -0.1451 -0.1451 -0.0257 -0.0257 0.0390 0.0390 0.1243 0.1243 0.2469 0.2469 0.3647 0.3647 0.4638 0.4638 0.5023 0.5023 0.5666 0.5666 0.6938 0.6938 0.7837 0.7837 0.8563 0.8563 0.9717 0.9717 1.0157 1.0157 1.1040 1.1040 1.1704 1.1704 1.2429 1.2429 1.2768 1.2768 1.3580 1.3580 1.4054 1.4054 1.4274 1.4274 1.5527 1.5527 1.7513 1.7513 2.1335 2.1335 2.2857 2.2857 5.6290 5.6290 5.9257 5.9257 6.6835 6.6835 6.9139 6.9139 7.0166 7.0166 7.2804 7.2804 7.4218 7.4218 7.6866 7.6866 8.3575 8.3575 8.4250 8.4250 8.4563 8.4563 8.9415 8.9415 9.0207 9.0207 9.1805 9.1805 9.2930 9.2943 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 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 0.5350-0.4676 ( 65300 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1354 -12.1354 -12.1075 -12.1075 -12.0900 -12.0900 -12.0779 -12.0779 -12.0712 -12.0712 -12.0489 -12.0489 -12.0374 -12.0374 -12.0186 -12.0186 -11.9118 -11.9118 -11.8701 -11.8701 -11.8173 -11.8173 -11.7864 -11.7864 -11.6464 -11.6464 -11.5707 -11.5707 -11.5534 -11.5534 -11.5445 -11.5445 -11.5341 -11.5341 -11.5307 -11.5307 -11.4443 -11.4443 -11.4333 -11.4333 -11.2960 -11.2960 -11.2926 -11.2926 -11.1061 -11.1061 -11.0969 -11.0969 -10.9815 -10.9815 -10.9519 -10.9519 -10.8837 -10.8837 -10.8638 -10.8638 -10.8409 -10.8409 -10.8297 -10.8297 -10.7863 -10.7863 -10.7769 -10.7769 -3.9725 -3.9725 -3.7730 -3.7730 -2.7884 -2.7884 -2.5295 -2.5295 -1.1438 -1.1438 -0.9740 -0.9740 -0.8885 -0.8885 -0.6431 -0.6431 -0.6021 -0.6021 -0.5175 -0.5175 -0.4250 -0.4250 -0.3773 -0.3773 -0.2953 -0.2953 -0.1829 -0.1829 -0.1290 -0.1290 0.0721 0.0721 0.1426 0.1426 0.2813 0.2813 0.4146 0.4146 0.4656 0.4656 0.5143 0.5143 0.5908 0.5908 0.6126 0.6126 0.8250 0.8250 0.8868 0.8868 0.9570 0.9570 1.0132 1.0132 1.0813 1.0813 1.1423 1.1423 1.2865 1.2865 1.3261 1.3261 1.3693 1.3693 1.4114 1.4114 1.4620 1.4620 1.5271 1.5271 1.7614 1.7614 2.1419 2.1419 2.2315 2.2315 5.5753 5.5753 6.0088 6.0088 6.6433 6.6433 6.8974 6.8974 6.9679 6.9679 7.2187 7.2187 7.3286 7.3286 7.7161 7.7161 8.3335 8.3335 8.4155 8.4155 8.6960 8.6960 8.7734 8.7734 8.9949 8.9949 9.2035 9.2035 9.3105 9.3105 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 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 = 0.3333-0.0000-0.0000 ( 65256 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1390 -12.1390 -12.1319 -12.1319 -12.0857 -12.0857 -12.0766 -12.0766 -12.0731 -12.0731 -12.0613 -12.0613 -12.0270 -12.0270 -12.0213 -12.0213 -11.9433 -11.9433 -11.8818 -11.8818 -11.8151 -11.8151 -11.7794 -11.7794 -11.6650 -11.6650 -11.6432 -11.6432 -11.5502 -11.5502 -11.5421 -11.5421 -11.5289 -11.5289 -11.5267 -11.5267 -11.4321 -11.4321 -11.4300 -11.4300 -11.2975 -11.2975 -11.2964 -11.2964 -11.0969 -11.0969 -11.0923 -11.0923 -10.9645 -10.9645 -10.9118 -10.9118 -10.8545 -10.8545 -10.8437 -10.8437 -10.8288 -10.8288 -10.8047 -10.8047 -10.7752 -10.7752 -10.7629 -10.7629 -3.8566 -3.8566 -3.8266 -3.8266 -2.7049 -2.7049 -2.6495 -2.6495 -1.1923 -1.1923 -1.1613 -1.1613 -0.8458 -0.8458 -0.7973 -0.7973 -0.7346 -0.7346 -0.6882 -0.6882 -0.6343 -0.6343 -0.5442 -0.5442 -0.3765 -0.3765 -0.2876 -0.2876 -0.0098 -0.0098 0.0854 0.0854 0.3043 0.3043 0.3500 0.3500 0.4852 0.4852 0.5266 0.5266 0.5964 0.5964 0.7104 0.7104 0.7429 0.7429 0.8672 0.8672 0.9720 0.9720 1.0462 1.0462 1.0613 1.0613 1.1400 1.1400 1.1663 1.1663 1.2278 1.2278 1.3132 1.3132 1.3735 1.3735 1.4503 1.4503 1.5172 1.5172 1.6459 1.6459 1.7054 1.7054 2.0059 2.0059 2.0911 2.0911 5.7893 5.7893 5.8921 5.8921 6.8539 6.8539 6.8972 6.8972 7.0198 7.0198 7.3617 7.3617 7.6092 7.6092 7.9755 7.9755 8.1122 8.1122 8.3528 8.3528 8.5998 8.5998 8.6774 8.6774 8.9485 8.9485 8.9654 8.9654 9.0023 9.0023 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 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 = 0.3333-0.0000 0.4374 ( 65223 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1256 -12.1256 -12.1168 -12.1168 -12.0920 -12.0920 -12.0808 -12.0808 -12.0691 -12.0691 -12.0581 -12.0581 -12.0286 -12.0286 -12.0228 -12.0228 -11.9411 -11.9411 -11.8782 -11.8782 -11.8488 -11.8488 -11.7967 -11.7967 -11.6521 -11.6521 -11.6205 -11.6205 -11.5528 -11.5528 -11.5448 -11.5448 -11.5306 -11.5306 -11.5255 -11.5255 -11.4342 -11.4342 -11.4291 -11.4291 -11.2966 -11.2966 -11.2949 -11.2949 -11.1083 -11.1083 -11.1005 -11.1005 -10.9479 -10.9479 -10.9004 -10.9004 -10.8566 -10.8566 -10.8393 -10.8393 -10.8279 -10.8279 -10.8047 -10.8047 -10.7878 -10.7878 -10.7769 -10.7769 -3.8456 -3.8456 -3.7997 -3.7997 -2.7505 -2.7505 -2.6055 -2.6055 -1.1634 -1.1634 -1.1082 -1.1082 -0.8431 -0.8431 -0.7541 -0.7541 -0.6748 -0.6748 -0.6330 -0.6330 -0.5611 -0.5611 -0.4734 -0.4734 -0.3684 -0.3684 -0.2592 -0.2592 -0.0327 -0.0327 0.1262 0.1262 0.1846 0.1846 0.2973 0.2973 0.3806 0.3806 0.5018 0.5018 0.5492 0.5492 0.6417 0.6417 0.7304 0.7304 0.7913 0.7913 0.8482 0.8482 0.9374 0.9374 1.0187 1.0187 1.1155 1.1155 1.1531 1.1531 1.2068 1.2068 1.2589 1.2589 1.3240 1.3240 1.4375 1.4375 1.5131 1.5131 1.6064 1.6064 1.6981 1.6981 2.2075 2.2075 2.2600 2.2600 5.6287 5.6287 5.9170 5.9170 6.8743 6.8743 7.0861 7.0861 7.1259 7.1259 7.3377 7.3377 7.6204 7.6204 7.8794 7.8794 8.3239 8.3239 8.5196 8.5196 8.5792 8.5792 8.8269 8.8269 8.9766 8.9766 9.1523 9.1523 9.2079 9.2080 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 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 0.5350-0.0303 ( 65288 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1412 -12.1412 -12.1283 -12.1283 -12.0810 -12.0810 -12.0756 -12.0756 -12.0664 -12.0664 -12.0578 -12.0578 -12.0328 -12.0328 -12.0209 -12.0209 -11.9079 -11.9079 -11.8629 -11.8629 -11.7915 -11.7915 -11.7760 -11.7760 -11.6506 -11.6506 -11.6222 -11.6222 -11.5503 -11.5503 -11.5464 -11.5464 -11.5313 -11.5313 -11.5290 -11.5290 -11.4406 -11.4406 -11.4337 -11.4337 -11.2967 -11.2967 -11.2956 -11.2956 -11.0973 -11.0973 -11.0918 -11.0918 -10.9828 -10.9828 -10.9593 -10.9593 -10.8941 -10.8941 -10.8711 -10.8711 -10.8183 -10.8183 -10.8069 -10.8069 -10.7893 -10.7893 -10.7775 -10.7775 -3.9482 -3.9482 -3.8441 -3.8441 -2.7272 -2.7272 -2.6164 -2.6164 -1.1393 -1.1393 -0.9865 -0.9865 -0.8792 -0.8792 -0.8472 -0.8472 -0.7013 -0.7013 -0.6470 -0.6470 -0.5186 -0.5186 -0.3498 -0.3498 -0.2184 -0.2184 -0.1389 -0.1389 -0.0760 -0.0760 -0.0071 -0.0071 0.1658 0.1658 0.3673 0.3673 0.4819 0.4819 0.5901 0.5901 0.6387 0.6387 0.7194 0.7194 0.8171 0.8171 0.9131 0.9131 0.9449 0.9449 1.0023 1.0023 1.0518 1.0518 1.0855 1.0855 1.1512 1.1512 1.2198 1.2198 1.3218 1.3218 1.3851 1.3851 1.4264 1.4264 1.5079 1.5079 1.5670 1.5670 1.6606 1.6606 1.9557 1.9557 2.1045 2.1045 5.7908 5.7908 5.9184 5.9184 6.6407 6.6407 6.7459 6.7459 6.8709 6.8709 7.0476 7.0476 7.5128 7.5128 7.6952 7.6952 8.2243 8.2243 8.4405 8.4405 8.5526 8.5526 8.6516 8.6516 8.9299 8.9299 9.0576 9.0576 9.1979 9.1979 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 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 0.5350 0.4071 ( 65292 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1244 -12.1244 -12.1170 -12.1170 -12.0951 -12.0951 -12.0841 -12.0841 -12.0606 -12.0606 -12.0549 -12.0549 -12.0342 -12.0342 -12.0217 -12.0217 -11.9043 -11.9043 -11.8643 -11.8643 -11.8131 -11.8131 -11.7974 -11.7974 -11.6284 -11.6284 -11.5949 -11.5949 -11.5535 -11.5535 -11.5479 -11.5479 -11.5324 -11.5324 -11.5294 -11.5294 -11.4401 -11.4401 -11.4361 -11.4361 -11.2953 -11.2953 -11.2938 -11.2938 -11.1040 -11.1040 -11.1001 -11.1001 -10.9652 -10.9652 -10.9470 -10.9470 -10.8870 -10.8870 -10.8646 -10.8646 -10.8493 -10.8493 -10.8405 -10.8405 -10.7828 -10.7828 -10.7723 -10.7723 -3.9442 -3.9442 -3.8130 -3.8130 -2.7053 -2.7053 -2.6315 -2.6315 -1.1205 -1.1205 -1.0135 -1.0135 -0.7617 -0.7617 -0.7321 -0.7321 -0.6331 -0.6331 -0.5289 -0.5289 -0.4753 -0.4753 -0.3673 -0.3673 -0.2238 -0.2238 -0.1390 -0.1390 -0.0241 -0.0241 0.0606 0.0606 0.1282 0.1282 0.2855 0.2855 0.4059 0.4059 0.5229 0.5229 0.5659 0.5659 0.6265 0.6265 0.6650 0.6650 0.7752 0.7752 0.8373 0.8373 0.9110 0.9110 0.9963 0.9963 1.0522 1.0522 1.1154 1.1154 1.2022 1.2022 1.2828 1.2828 1.3629 1.3629 1.4049 1.4049 1.4853 1.4853 1.5426 1.5426 1.6624 1.6624 2.1848 2.1848 2.2610 2.2610 5.6960 5.6960 5.8480 5.8480 6.7699 6.7699 6.8140 6.8140 7.0640 7.0640 7.2489 7.2489 7.5340 7.5340 7.6385 7.6385 8.4965 8.4965 8.5429 8.5429 8.6154 8.6154 8.8169 8.8169 8.9502 8.9502 9.1711 9.1711 9.2496 9.2496 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 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 0.5350-0.4676 ( 65290 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1316 -12.1316 -12.1178 -12.1178 -12.0896 -12.0896 -12.0816 -12.0816 -12.0618 -12.0618 -12.0533 -12.0533 -12.0319 -12.0319 -12.0224 -12.0224 -11.8922 -11.8922 -11.8591 -11.8591 -11.8287 -11.8287 -11.7987 -11.7987 -11.6336 -11.6336 -11.5970 -11.5970 -11.5533 -11.5533 -11.5466 -11.5466 -11.5337 -11.5337 -11.5289 -11.5289 -11.4433 -11.4433 -11.4325 -11.4325 -11.2955 -11.2955 -11.2938 -11.2938 -11.1062 -11.1062 -11.0986 -11.0986 -10.9714 -10.9714 -10.9441 -10.9441 -10.8861 -10.8861 -10.8638 -10.8638 -10.8429 -10.8429 -10.8252 -10.8252 -10.7903 -10.7903 -10.7801 -10.7801 -3.9262 -3.9262 -3.8265 -3.8265 -2.7374 -2.7374 -2.6103 -2.6103 -1.0939 -1.0939 -0.9628 -0.9628 -0.8143 -0.8143 -0.7465 -0.7465 -0.6756 -0.6756 -0.5936 -0.5936 -0.4723 -0.4723 -0.3719 -0.3719 -0.1326 -0.1326 -0.0949 -0.0949 -0.0273 -0.0273 0.0546 0.0546 0.1818 0.1818 0.2418 0.2418 0.3518 0.3518 0.3906 0.3906 0.5619 0.5619 0.6548 0.6548 0.7353 0.7353 0.7723 0.7723 0.8699 0.8699 0.9423 0.9423 0.9713 0.9713 1.0671 1.0671 1.1547 1.1547 1.2175 1.2175 1.3168 1.3168 1.3601 1.3601 1.4160 1.4160 1.4789 1.4789 1.5222 1.5222 1.6579 1.6579 2.1797 2.1797 2.2236 2.2236 5.6872 5.6872 5.9063 5.9063 6.6674 6.6674 6.8472 6.8472 7.0474 7.0474 7.1621 7.1621 7.4063 7.4063 7.6756 7.6756 8.5104 8.5104 8.6219 8.6219 8.7551 8.7552 8.9135 8.9135 9.0268 9.0268 9.0693 9.0693 9.2717 9.2717 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 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 = 0.3333-0.0000-0.4374 ( 65223 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1256 -12.1256 -12.1168 -12.1168 -12.0920 -12.0920 -12.0808 -12.0808 -12.0691 -12.0691 -12.0581 -12.0581 -12.0286 -12.0286 -12.0228 -12.0228 -11.9411 -11.9411 -11.8782 -11.8782 -11.8488 -11.8488 -11.7967 -11.7967 -11.6521 -11.6521 -11.6205 -11.6205 -11.5528 -11.5528 -11.5448 -11.5448 -11.5306 -11.5306 -11.5255 -11.5255 -11.4342 -11.4342 -11.4291 -11.4291 -11.2966 -11.2966 -11.2949 -11.2949 -11.1083 -11.1083 -11.1005 -11.1005 -10.9479 -10.9479 -10.9004 -10.9004 -10.8566 -10.8566 -10.8393 -10.8393 -10.8279 -10.8279 -10.8047 -10.8047 -10.7878 -10.7878 -10.7769 -10.7769 -3.8456 -3.8456 -3.7997 -3.7997 -2.7505 -2.7505 -2.6055 -2.6055 -1.1634 -1.1634 -1.1082 -1.1082 -0.8431 -0.8431 -0.7541 -0.7541 -0.6748 -0.6748 -0.6330 -0.6330 -0.5611 -0.5611 -0.4734 -0.4734 -0.3684 -0.3684 -0.2592 -0.2592 -0.0327 -0.0327 0.1262 0.1262 0.1846 0.1846 0.2973 0.2973 0.3806 0.3806 0.5018 0.5018 0.5492 0.5492 0.6417 0.6417 0.7304 0.7304 0.7913 0.7913 0.8482 0.8482 0.9374 0.9374 1.0187 1.0187 1.1155 1.1155 1.1531 1.1531 1.2068 1.2068 1.2589 1.2589 1.3240 1.3240 1.4375 1.4375 1.5131 1.5131 1.6064 1.6064 1.6981 1.6981 2.2075 2.2075 2.2600 2.2600 5.6287 5.6287 5.9170 5.9170 6.8743 6.8743 7.0861 7.0861 7.1258 7.1258 7.3377 7.3377 7.6204 7.6204 7.8794 7.8794 8.3239 8.3239 8.5196 8.5196 8.5792 8.5792 8.8269 8.8269 8.9766 8.9766 9.1523 9.1524 9.2079 9.2080 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 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 = 0.3333-0.5350 0.0303 ( 65288 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1412 -12.1412 -12.1283 -12.1283 -12.0810 -12.0810 -12.0756 -12.0756 -12.0664 -12.0664 -12.0578 -12.0578 -12.0328 -12.0328 -12.0209 -12.0209 -11.9079 -11.9079 -11.8629 -11.8629 -11.7915 -11.7915 -11.7760 -11.7760 -11.6506 -11.6506 -11.6222 -11.6222 -11.5503 -11.5503 -11.5464 -11.5464 -11.5313 -11.5313 -11.5290 -11.5290 -11.4406 -11.4406 -11.4337 -11.4337 -11.2967 -11.2967 -11.2956 -11.2956 -11.0973 -11.0973 -11.0918 -11.0918 -10.9828 -10.9828 -10.9593 -10.9593 -10.8941 -10.8941 -10.8711 -10.8711 -10.8183 -10.8183 -10.8069 -10.8069 -10.7893 -10.7893 -10.7775 -10.7775 -3.9482 -3.9482 -3.8441 -3.8441 -2.7272 -2.7272 -2.6164 -2.6164 -1.1393 -1.1393 -0.9865 -0.9865 -0.8791 -0.8791 -0.8472 -0.8472 -0.7013 -0.7013 -0.6470 -0.6470 -0.5186 -0.5186 -0.3498 -0.3498 -0.2184 -0.2184 -0.1389 -0.1389 -0.0760 -0.0760 -0.0071 -0.0071 0.1658 0.1658 0.3673 0.3673 0.4819 0.4819 0.5901 0.5901 0.6387 0.6387 0.7194 0.7194 0.8171 0.8171 0.9131 0.9131 0.9449 0.9449 1.0023 1.0023 1.0518 1.0518 1.0855 1.0855 1.1512 1.1512 1.2198 1.2198 1.3218 1.3218 1.3851 1.3851 1.4264 1.4264 1.5079 1.5079 1.5670 1.5670 1.6606 1.6606 1.9557 1.9557 2.1045 2.1045 5.7908 5.7908 5.9184 5.9184 6.6407 6.6407 6.7459 6.7459 6.8709 6.8709 7.0476 7.0476 7.5128 7.5128 7.6952 7.6952 8.2243 8.2243 8.4405 8.4405 8.5526 8.5526 8.6516 8.6516 8.9299 8.9299 9.0576 9.0576 9.1979 9.1979 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 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 = 0.3333-0.5350-0.4071 ( 65292 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1244 -12.1244 -12.1170 -12.1170 -12.0951 -12.0951 -12.0841 -12.0841 -12.0606 -12.0606 -12.0549 -12.0549 -12.0342 -12.0342 -12.0217 -12.0217 -11.9043 -11.9043 -11.8643 -11.8643 -11.8131 -11.8131 -11.7974 -11.7974 -11.6284 -11.6284 -11.5949 -11.5949 -11.5535 -11.5535 -11.5479 -11.5479 -11.5324 -11.5324 -11.5294 -11.5294 -11.4401 -11.4401 -11.4361 -11.4361 -11.2953 -11.2953 -11.2938 -11.2938 -11.1040 -11.1040 -11.1001 -11.1001 -10.9652 -10.9652 -10.9470 -10.9470 -10.8870 -10.8870 -10.8646 -10.8646 -10.8493 -10.8493 -10.8405 -10.8405 -10.7828 -10.7828 -10.7723 -10.7723 -3.9442 -3.9442 -3.8130 -3.8130 -2.7053 -2.7053 -2.6315 -2.6315 -1.1205 -1.1205 -1.0135 -1.0135 -0.7617 -0.7617 -0.7321 -0.7321 -0.6331 -0.6331 -0.5289 -0.5289 -0.4753 -0.4753 -0.3673 -0.3673 -0.2238 -0.2238 -0.1390 -0.1390 -0.0241 -0.0241 0.0606 0.0606 0.1282 0.1282 0.2855 0.2855 0.4059 0.4059 0.5229 0.5229 0.5659 0.5659 0.6265 0.6265 0.6650 0.6650 0.7752 0.7752 0.8373 0.8373 0.9110 0.9110 0.9963 0.9963 1.0522 1.0522 1.1154 1.1154 1.2022 1.2022 1.2828 1.2828 1.3629 1.3629 1.4049 1.4049 1.4853 1.4853 1.5426 1.5426 1.6624 1.6624 2.1848 2.1848 2.2610 2.2610 5.6960 5.6960 5.8480 5.8480 6.7699 6.7699 6.8140 6.8140 7.0640 7.0640 7.2489 7.2489 7.5340 7.5340 7.6385 7.6385 8.4965 8.4965 8.5429 8.5429 8.6154 8.6154 8.8169 8.8169 8.9502 8.9502 9.1711 9.1711 9.2496 9.2496 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 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 = 0.3333-0.5350 0.4676 ( 65290 PWs) bands (ev): -42.9464 -42.9464 -42.9463 -42.9463 -42.8219 -42.8219 -42.8219 -42.8219 -12.1316 -12.1316 -12.1178 -12.1178 -12.0896 -12.0896 -12.0816 -12.0816 -12.0618 -12.0618 -12.0533 -12.0533 -12.0319 -12.0319 -12.0224 -12.0224 -11.8922 -11.8922 -11.8591 -11.8591 -11.8287 -11.8287 -11.7987 -11.7987 -11.6336 -11.6336 -11.5970 -11.5970 -11.5533 -11.5533 -11.5466 -11.5466 -11.5337 -11.5337 -11.5289 -11.5289 -11.4433 -11.4433 -11.4325 -11.4325 -11.2955 -11.2955 -11.2938 -11.2938 -11.1062 -11.1062 -11.0986 -11.0986 -10.9714 -10.9714 -10.9441 -10.9441 -10.8861 -10.8861 -10.8638 -10.8638 -10.8429 -10.8429 -10.8252 -10.8252 -10.7903 -10.7903 -10.7801 -10.7801 -3.9262 -3.9262 -3.8265 -3.8265 -2.7374 -2.7374 -2.6103 -2.6103 -1.0939 -1.0939 -0.9628 -0.9628 -0.8143 -0.8143 -0.7465 -0.7465 -0.6757 -0.6757 -0.5936 -0.5936 -0.4723 -0.4723 -0.3719 -0.3719 -0.1326 -0.1326 -0.0949 -0.0949 -0.0273 -0.0273 0.0546 0.0546 0.1818 0.1818 0.2418 0.2418 0.3518 0.3518 0.3906 0.3906 0.5619 0.5619 0.6548 0.6548 0.7353 0.7353 0.7723 0.7723 0.8699 0.8699 0.9423 0.9423 0.9713 0.9713 1.0671 1.0671 1.1547 1.1547 1.2175 1.2175 1.3168 1.3168 1.3601 1.3601 1.4160 1.4160 1.4789 1.4789 1.5222 1.5222 1.6579 1.6579 2.1797 2.1797 2.2236 2.2236 5.6872 5.6872 5.9063 5.9063 6.6674 6.6674 6.8472 6.8472 7.0474 7.0474 7.1621 7.1621 7.4063 7.4063 7.6756 7.6756 8.5104 8.5104 8.6219 8.6219 8.7552 8.7552 8.9135 8.9135 9.0268 9.0268 9.0693 9.0693 9.2717 9.2717 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 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 2.7988 ev ! total energy = -1103.02566059 Ry Harris-Foulkes estimate = -1103.02566058 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -746.04646088 Ry hartree contribution = 450.87954023 Ry xc contribution = -293.18075590 Ry ewald contribution = -514.67798404 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiGaBr3.save init_run : 13.71s CPU 14.02s WALL ( 1 calls) electrons : 392.21s CPU 401.10s WALL ( 1 calls) Called by init_run: wfcinit : 12.62s CPU 12.75s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 342.34s CPU 349.64s WALL ( 10 calls) sum_band : 47.95s CPU 48.82s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.19s CPU 0.20s WALL ( 10 calls) newd : 1.64s CPU 2.38s WALL ( 10 calls) mix_rho : 0.14s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.08s WALL ( 294 calls) cegterg : 330.18s CPU 337.23s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.09s WALL ( 140 calls) addusdens : 1.52s CPU 2.09s WALL ( 10 calls) Called by *egterg: h_psi : 237.76s CPU 239.18s WALL ( 662 calls) s_psi : 15.39s CPU 15.36s WALL ( 662 calls) g_psi : 0.73s CPU 0.76s WALL ( 508 calls) cdiaghg : 30.61s CPU 30.76s WALL ( 634 calls) cegterg:over : 21.34s CPU 21.29s WALL ( 508 calls) cegterg:upda : 19.94s CPU 19.88s WALL ( 508 calls) cegterg:last : 7.09s CPU 7.09s WALL ( 140 calls) cdiaghg:chol : 1.49s CPU 1.56s WALL ( 634 calls) cdiaghg:inve : 1.21s CPU 1.21s WALL ( 634 calls) cdiaghg:para : 2.53s CPU 2.54s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 205.82s CPU 207.16s WALL ( 662 calls) h_psi:vnl : 30.50s CPU 30.55s WALL ( 662 calls) add_vuspsi : 14.98s CPU 15.07s WALL ( 662 calls) General routines calbec : 20.90s CPU 20.84s WALL ( 802 calls) fft : 0.50s CPU 0.54s WALL ( 192 calls) fftw : 232.56s CPU 234.41s WALL ( 323052 calls) Parallel routines fft_scatter : 99.01s CPU 101.32s WALL ( 323244 calls) PWSCF : 7m10.89s CPU 7m25.94s WALL This run was terminated on: 4:23:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=