Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:48:30 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 43 27 7 1633 801 120 Max 44 28 8 1639 828 126 Sum 3161 1995 565 117873 58689 8923 bravais-lattice index = 14 lattice parameter (alat) = 13.0022 a.u. unit-cell volume = 1854.9948 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.002242 celldm(2)= 1.000000 celldm(3)= 0.940485 celldm(4)= 0.302560 celldm(5)= 0.302560 celldm(6)= 0.233507 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.233507 0.972355 0.000000 ) a(3) = ( 0.284553 0.224309 0.867887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.240145 -0.265803 ) b(2) = ( 0.000000 1.028431 -0.265803 ) b(3) = ( 0.000000 0.000000 1.152224 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2880561), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5761121), wk = 0.0156250 k( 4) = ( 0.0000000 0.2571077 -0.0664507), wk = 0.0312500 k( 5) = ( 0.0000000 0.2571077 0.2216054), wk = 0.0312500 k( 6) = ( 0.0000000 0.2571077 -0.6425628), wk = 0.0312500 k( 7) = ( 0.0000000 0.2571077 -0.3545067), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5142154 0.1329013), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5142154 0.4209574), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5142154 -0.4432108), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0600363 -0.0664507), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0600363 0.2216054), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0600363 -0.6425628), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0600363 -0.3545067), wk = 0.0312500 k( 15) = ( 0.2500000 0.1970713 -0.1329013), wk = 0.0312500 k( 16) = ( 0.2500000 0.1970713 0.1551547), wk = 0.0312500 k( 17) = ( 0.2500000 0.1970713 -0.7090134), wk = 0.0312500 k( 18) = ( 0.2500000 0.1970713 -0.4209574), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5742517 0.0664507), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5742517 0.3545067), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5742517 -0.5096615), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5742517 -0.2216054), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3171440 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3171440 0.2880561), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3171440 -0.5761121), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3171440 -0.2880561), wk = 0.0312500 k( 27) = ( -0.5000000 0.1200727 0.1329013), wk = 0.0156250 k( 28) = ( -0.5000000 0.1200727 0.4209574), wk = 0.0312500 k( 29) = ( -0.5000000 0.1200727 -0.4432108), wk = 0.0156250 k( 30) = ( -0.5000000 0.3771804 0.0664507), wk = 0.0312500 k( 31) = ( -0.5000000 0.3771804 0.3545067), wk = 0.0312500 k( 32) = ( -0.5000000 0.3771804 -0.5096615), wk = 0.0312500 k( 33) = ( -0.5000000 0.3771804 -0.2216054), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3941427 0.2658027), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3941427 0.5538587), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3941427 -0.3103095), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 117873 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 58689 G-vectors FFT dimensions: ( 54, 54, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 218, 60) NL pseudopotentials 0.46 Mb ( 109, 274) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1639) G-vector shells 0.01 Mb ( 1639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 218, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.50 Mb ( 274, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 49.96242, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 50.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 4.9 total cpu time spent up to now is 28.3 secs total energy = -245.34715109 Ry Harris-Foulkes estimate = -245.40964623 Ry estimated scf accuracy < 0.11890919 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 4.2 total cpu time spent up to now is 40.5 secs total energy = -245.35270558 Ry Harris-Foulkes estimate = -245.41438498 Ry estimated scf accuracy < 0.12213021 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 50.0 secs total energy = -245.38277770 Ry Harris-Foulkes estimate = -245.38682824 Ry estimated scf accuracy < 0.01026981 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 3.5 total cpu time spent up to now is 59.9 secs total energy = -245.38508629 Ry Harris-Foulkes estimate = -245.38551047 Ry estimated scf accuracy < 0.00088908 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 4.9 total cpu time spent up to now is 71.3 secs total energy = -245.38531641 Ry Harris-Foulkes estimate = -245.38536283 Ry estimated scf accuracy < 0.00009825 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -245.38534635 Ry Harris-Foulkes estimate = -245.38534644 Ry estimated scf accuracy < 0.00000453 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 3.3 total cpu time spent up to now is 93.0 secs total energy = -245.38534790 Ry Harris-Foulkes estimate = -245.38534813 Ry estimated scf accuracy < 0.00000130 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 101.9 secs total energy = -245.38534803 Ry Harris-Foulkes estimate = -245.38534811 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.3 secs total energy = -245.38534809 Ry Harris-Foulkes estimate = -245.38534810 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 3.6 total cpu time spent up to now is 122.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7329 PWs) bands (ev): -20.9589 -20.9589 -20.9392 -20.9392 -7.6918 -7.6918 -7.6147 -7.6147 -5.7619 -5.7619 -5.7260 -5.7260 -5.6609 -5.6609 -5.5634 -5.5634 -4.6764 -4.6764 -2.6711 -2.6711 -2.3025 -2.3025 -1.8715 -1.8715 -1.5048 -1.5048 0.2031 0.2031 2.2930 2.2930 2.9750 2.9750 3.5308 3.5308 3.8852 3.8852 4.3306 4.3306 5.2185 5.2185 5.3396 5.3396 5.4725 5.4725 5.7096 5.7096 6.2150 6.2150 7.0575 7.0575 7.6169 7.6169 7.7347 7.7347 8.1174 8.1174 9.7639 9.7639 9.8557 9.8558 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 0.3211 0.3211 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 0.2881 ( 7335 PWs) bands (ev): -20.9561 -20.9561 -20.9419 -20.9419 -7.6842 -7.6842 -7.6311 -7.6311 -5.7751 -5.7751 -5.7377 -5.7377 -5.6636 -5.6636 -5.5923 -5.5923 -4.4467 -4.4467 -2.8565 -2.8565 -2.7003 -2.7003 -1.8025 -1.8025 -1.1880 -1.1880 0.0982 0.0982 3.0090 3.0090 3.1987 3.1987 3.4987 3.4987 3.6823 3.6823 4.1861 4.1861 4.9996 4.9996 5.3036 5.3036 5.5289 5.5289 5.7257 5.7257 6.0197 6.0197 7.3078 7.3078 7.5150 7.5150 8.2000 8.2000 8.4392 8.4392 8.9781 8.9781 9.0459 9.0459 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 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 0.0000-0.5761 ( 7358 PWs) bands (ev): -20.9508 -20.9508 -20.9470 -20.9470 -7.6658 -7.6658 -7.6582 -7.6582 -5.8095 -5.8095 -5.7517 -5.7517 -5.6273 -5.6273 -5.6183 -5.6183 -4.1473 -4.1473 -3.1471 -3.1471 -2.9952 -2.9952 -1.7261 -1.7261 -0.8904 -0.8904 -0.0074 -0.0074 3.1157 3.1157 3.2086 3.2086 3.4931 3.4931 4.3152 4.3152 4.6137 4.6137 4.7112 4.7112 5.2796 5.2796 5.5973 5.5973 5.7591 5.7591 5.9536 5.9536 6.7540 6.7540 7.5388 7.5388 7.7529 7.7529 7.9312 7.9312 8.1605 8.1605 9.2484 9.2484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2571-0.0665 ( 7335 PWs) bands (ev): -20.9577 -20.9577 -20.9405 -20.9405 -7.6878 -7.6878 -7.6285 -7.6285 -5.7774 -5.7774 -5.7413 -5.7413 -5.6808 -5.6808 -5.5878 -5.5878 -4.4668 -4.4668 -2.9787 -2.9787 -2.3454 -2.3454 -2.0130 -2.0130 -0.9812 -0.9812 0.1977 0.1977 2.4399 2.4399 2.9752 2.9752 3.5515 3.5515 3.9928 3.9928 4.3285 4.3285 4.7953 4.7953 5.1410 5.1410 5.3674 5.3674 5.6691 5.6691 6.1583 6.1583 6.5562 6.5562 7.8310 7.8310 8.1900 8.1900 8.5283 8.5283 9.0023 9.0023 9.2722 9.2722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2571 0.2216 ( 7342 PWs) bands (ev): -20.9566 -20.9566 -20.9413 -20.9413 -7.6859 -7.6859 -7.6372 -7.6372 -5.7855 -5.7855 -5.7488 -5.7488 -5.6989 -5.6989 -5.5774 -5.5774 -4.3557 -4.3557 -3.0398 -3.0398 -2.4528 -2.4528 -2.0172 -2.0172 -0.9762 -0.9762 0.0792 0.0792 2.8199 2.8199 3.1007 3.1007 3.5344 3.5344 4.0626 4.0626 4.3033 4.3033 4.8922 4.8922 5.1364 5.1364 5.4125 5.4125 5.7090 5.7090 6.0492 6.0492 6.7890 6.7890 7.9546 7.9546 8.1631 8.1631 8.5335 8.5335 9.0374 9.0374 9.2035 9.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2571-0.6426 ( 7352 PWs) bands (ev): -20.9523 -20.9523 -20.9455 -20.9455 -7.6727 -7.6727 -7.6589 -7.6589 -5.8264 -5.8264 -5.7564 -5.7564 -5.6645 -5.6645 -5.5938 -5.5938 -4.0658 -4.0658 -3.3404 -3.3404 -2.7170 -2.7170 -1.9153 -1.9153 -0.7439 -0.7439 -0.0272 -0.0272 2.9047 2.9047 3.3577 3.3577 3.7265 3.7265 4.3534 4.3534 4.4566 4.4566 4.8894 4.8894 5.1067 5.1067 5.3093 5.3093 5.6172 5.6172 5.9585 5.9585 6.6016 6.6016 7.4442 7.4442 7.9734 7.9734 8.4277 8.4277 8.7528 8.7528 8.8800 8.8800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2571-0.3545 ( 7334 PWs) bands (ev): -20.9542 -20.9542 -20.9438 -20.9438 -7.6799 -7.6799 -7.6448 -7.6448 -5.8169 -5.8169 -5.7373 -5.7373 -5.6615 -5.6615 -5.6063 -5.6063 -4.2411 -4.2411 -3.1829 -3.1829 -2.6127 -2.6127 -1.9778 -1.9778 -0.7323 -0.7323 0.0899 0.0899 2.8988 2.8988 3.2254 3.2254 3.5807 3.5807 3.7290 3.7290 4.5936 4.5936 4.8315 4.8315 5.1173 5.1173 5.2977 5.2977 5.4358 5.4358 6.0304 6.0304 6.6912 6.6912 7.6449 7.6449 8.2089 8.2089 8.4068 8.4068 8.6844 8.6844 9.2068 9.2068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5142 0.1329 ( 7342 PWs) bands (ev): -20.9561 -20.9561 -20.9420 -20.9420 -7.6806 -7.6806 -7.6455 -7.6455 -5.8030 -5.8030 -5.7651 -5.7651 -5.6794 -5.6794 -5.6002 -5.6002 -4.1950 -4.1950 -3.3549 -3.3549 -2.3533 -2.3533 -2.0011 -2.0011 -0.6361 -0.6361 0.1839 0.1839 2.7090 2.7090 2.7694 2.7694 3.8522 3.8522 3.9870 3.9870 4.3935 4.3935 4.5910 4.5910 4.7782 4.7782 5.0406 5.0406 5.4603 5.4603 6.2465 6.2465 6.3730 6.3730 8.0410 8.0410 8.2959 8.2959 8.3564 8.3564 9.0857 9.0857 9.3378 9.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5142 0.4210 ( 7336 PWs) bands (ev): -20.9549 -20.9549 -20.9430 -20.9430 -7.6806 -7.6806 -7.6520 -7.6520 -5.8300 -5.8300 -5.7561 -5.7561 -5.6837 -5.6837 -5.5901 -5.5901 -4.1028 -4.1028 -3.3754 -3.3754 -2.4552 -2.4552 -2.0281 -2.0281 -0.6644 -0.6644 0.0972 0.0972 2.7657 2.7657 3.1203 3.1203 3.7335 3.7335 4.1149 4.1149 4.3323 4.3323 4.7433 4.7433 5.1133 5.1133 5.2361 5.2361 5.4910 5.4910 5.9224 5.9224 6.5871 6.5871 7.5255 7.5255 8.0818 8.0818 8.4599 8.4599 8.9779 8.9779 9.3657 9.3657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5142-0.4432 ( 7334 PWs) bands (ev): -20.9534 -20.9534 -20.9444 -20.9444 -7.6776 -7.6776 -7.6615 -7.6615 -5.8271 -5.8271 -5.7921 -5.7921 -5.6658 -5.6658 -5.5890 -5.5890 -3.9236 -3.9236 -3.5447 -3.5447 -2.4277 -2.4277 -2.0867 -2.0867 -0.7447 -0.7447 0.0165 0.0165 2.8581 2.8581 3.4599 3.4599 4.1238 4.1238 4.1460 4.1460 4.4884 4.4884 4.5210 4.5210 4.9020 4.9020 5.3593 5.3593 5.5525 5.5525 6.0453 6.0453 6.3069 6.3069 7.8536 7.8536 8.2065 8.2065 8.3330 8.3330 8.8949 8.8949 8.9549 8.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0600-0.0665 ( 7335 PWs) bands (ev): -20.9577 -20.9577 -20.9405 -20.9405 -7.6878 -7.6878 -7.6285 -7.6285 -5.7774 -5.7774 -5.7413 -5.7413 -5.6808 -5.6808 -5.5878 -5.5878 -4.4668 -4.4668 -2.9787 -2.9787 -2.3454 -2.3454 -2.0130 -2.0130 -0.9812 -0.9812 0.1977 0.1977 2.4399 2.4399 2.9752 2.9752 3.5515 3.5515 3.9928 3.9928 4.3285 4.3285 4.7953 4.7953 5.1410 5.1410 5.3674 5.3674 5.6691 5.6691 6.1583 6.1583 6.5562 6.5562 7.8310 7.8310 8.1900 8.1900 8.5283 8.5283 9.0023 9.0023 9.2722 9.2722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0600 0.2216 ( 7342 PWs) bands (ev): -20.9566 -20.9566 -20.9413 -20.9413 -7.6859 -7.6859 -7.6372 -7.6372 -5.7855 -5.7855 -5.7488 -5.7488 -5.6989 -5.6989 -5.5774 -5.5774 -4.3557 -4.3557 -3.0398 -3.0398 -2.4528 -2.4528 -2.0172 -2.0172 -0.9762 -0.9762 0.0792 0.0792 2.8199 2.8199 3.1007 3.1007 3.5344 3.5344 4.0626 4.0626 4.3033 4.3033 4.8922 4.8922 5.1364 5.1364 5.4125 5.4125 5.7090 5.7090 6.0492 6.0492 6.7890 6.7890 7.9546 7.9546 8.1631 8.1631 8.5335 8.5335 9.0374 9.0374 9.2035 9.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0600-0.6426 ( 7352 PWs) bands (ev): -20.9523 -20.9523 -20.9455 -20.9455 -7.6727 -7.6727 -7.6589 -7.6589 -5.8264 -5.8264 -5.7564 -5.7564 -5.6645 -5.6645 -5.5938 -5.5938 -4.0658 -4.0658 -3.3404 -3.3404 -2.7170 -2.7170 -1.9153 -1.9153 -0.7439 -0.7439 -0.0272 -0.0272 2.9047 2.9047 3.3577 3.3577 3.7265 3.7265 4.3534 4.3534 4.4566 4.4566 4.8894 4.8894 5.1067 5.1067 5.3093 5.3093 5.6172 5.6172 5.9585 5.9585 6.6016 6.6016 7.4442 7.4442 7.9734 7.9734 8.4277 8.4277 8.7528 8.7528 8.8800 8.8800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0600-0.3545 ( 7334 PWs) bands (ev): -20.9542 -20.9542 -20.9438 -20.9438 -7.6799 -7.6799 -7.6448 -7.6448 -5.8169 -5.8169 -5.7373 -5.7373 -5.6615 -5.6615 -5.6063 -5.6063 -4.2411 -4.2411 -3.1829 -3.1829 -2.6127 -2.6127 -1.9778 -1.9778 -0.7323 -0.7323 0.0899 0.0899 2.8988 2.8988 3.2254 3.2254 3.5807 3.5807 3.7290 3.7290 4.5936 4.5936 4.8315 4.8315 5.1173 5.1173 5.2977 5.2977 5.4358 5.4358 6.0304 6.0304 6.6912 6.6912 7.6449 7.6449 8.2089 8.2089 8.4068 8.4068 8.6844 8.6844 9.2068 9.2068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1971-0.1329 ( 7331 PWs) bands (ev): -20.9566 -20.9566 -20.9415 -20.9415 -7.6862 -7.6862 -7.6389 -7.6389 -5.7946 -5.7946 -5.7637 -5.7637 -5.6834 -5.6834 -5.5993 -5.5993 -4.3330 -4.3330 -2.9051 -2.9051 -2.7875 -2.7875 -1.4484 -1.4484 -1.0702 -1.0702 -0.1511 -0.1511 2.6718 2.6718 3.3467 3.3467 3.5895 3.5895 3.9051 3.9051 4.0730 4.0730 5.0566 5.0566 5.2317 5.2317 5.4331 5.4331 5.6418 5.6418 6.0743 6.0743 6.7664 6.7664 7.4047 7.4047 7.5599 7.5599 8.2704 8.2704 8.6936 8.6936 9.3233 9.3234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1971 0.1552 ( 7356 PWs) bands (ev): -20.9575 -20.9575 -20.9405 -20.9405 -7.6879 -7.6879 -7.6430 -7.6430 -5.8056 -5.8056 -5.7646 -5.7646 -5.7091 -5.7091 -5.5722 -5.5722 -4.2922 -4.2922 -2.8968 -2.8968 -2.7284 -2.7284 -1.4210 -1.4210 -1.3578 -1.3578 -0.2124 -0.2124 2.9269 2.9269 3.2553 3.2553 3.6886 3.6886 3.8187 3.8187 4.4978 4.4978 4.7380 4.7380 5.3585 5.3585 5.6865 5.6865 6.0019 6.0019 6.2490 6.2490 7.0257 7.0257 7.4058 7.4058 7.5544 7.5544 7.8049 7.8049 8.9315 8.9315 9.0865 9.0865 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 0.8300 0.8300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1971-0.7090 ( 7345 PWs) bands (ev): -20.9541 -20.9541 -20.9437 -20.9437 -7.6783 -7.6783 -7.6607 -7.6607 -5.8535 -5.8535 -5.7474 -5.7474 -5.6903 -5.6903 -5.5856 -5.5856 -4.0220 -4.0220 -3.2197 -3.2197 -2.8872 -2.8872 -1.4690 -1.4690 -1.0677 -1.0677 -0.2985 -0.2985 3.3204 3.3204 3.4554 3.4554 3.6911 3.6911 4.1409 4.1409 4.2407 4.2407 4.9971 4.9971 5.3083 5.3083 5.4151 5.4151 5.8950 5.8950 6.1032 6.1032 6.8231 6.8231 7.4406 7.4406 7.6374 7.6374 8.2499 8.2499 8.3629 8.3629 8.5604 8.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1971-0.4210 ( 7311 PWs) bands (ev): -20.9524 -20.9524 -20.9455 -20.9455 -7.6786 -7.6786 -7.6547 -7.6547 -5.8437 -5.8437 -5.7506 -5.7506 -5.6628 -5.6628 -5.6068 -5.6068 -4.1026 -4.1026 -3.1604 -3.1604 -2.9238 -2.9238 -1.5585 -1.5585 -0.7630 -0.7630 -0.2249 -0.2249 3.0946 3.0946 3.3563 3.3563 3.5604 3.5604 3.8831 3.8831 4.5682 4.5682 4.9072 4.9072 5.1179 5.1179 5.3363 5.3363 5.8053 5.8053 6.0596 6.0596 6.5692 6.5692 7.1058 7.1058 7.5282 7.5282 8.0880 8.0880 8.5354 8.5354 8.7504 8.7504 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 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5743 0.0665 ( 7322 PWs) bands (ev): -20.9549 -20.9549 -20.9431 -20.9431 -7.6807 -7.6807 -7.6538 -7.6538 -5.8331 -5.8331 -5.7740 -5.7740 -5.6715 -5.6715 -5.6082 -5.6082 -4.0925 -4.0925 -3.2982 -3.2982 -2.7493 -2.7493 -1.4397 -1.4397 -0.7461 -0.7461 -0.1232 -0.1232 2.6504 2.6504 3.0650 3.0650 3.8421 3.8421 4.2195 4.2195 4.3373 4.3373 4.6889 4.6889 5.0993 5.0993 5.2266 5.2266 5.5203 5.5203 5.9255 5.9255 6.1063 6.1063 7.4267 7.4267 7.9884 7.9884 8.2438 8.2438 8.5636 8.5636 9.1431 9.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5743 0.3545 ( 7336 PWs) bands (ev): -20.9560 -20.9560 -20.9419 -20.9419 -7.6830 -7.6830 -7.6572 -7.6572 -5.8553 -5.8553 -5.7431 -5.7431 -5.7119 -5.7119 -5.5888 -5.5888 -4.0466 -4.0466 -3.2894 -3.2894 -2.6217 -2.6217 -1.7549 -1.7549 -0.6720 -0.6720 -0.3193 -0.3193 3.1759 3.1759 3.2689 3.2689 3.5740 3.5740 3.9798 3.9798 4.3216 4.3216 4.7402 4.7402 5.2393 5.2393 5.3987 5.3987 5.6398 5.6398 6.1827 6.1827 6.4613 6.4613 7.7694 7.7694 7.9937 7.9937 8.1187 8.1187 8.5747 8.5747 8.8632 8.8632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5743-0.5097 ( 7339 PWs) bands (ev): -20.9547 -20.9547 -20.9430 -20.9430 -7.6811 -7.6811 -7.6657 -7.6657 -5.8705 -5.8705 -5.7639 -5.7639 -5.6914 -5.6914 -5.5855 -5.5855 -3.8484 -3.8484 -3.4696 -3.4696 -2.6639 -2.6639 -1.7731 -1.7731 -0.7716 -0.7716 -0.2985 -0.2985 3.2264 3.2264 3.3814 3.3814 3.6132 3.6132 4.1459 4.1459 4.7263 4.7263 4.9286 4.9286 5.2412 5.2412 5.4111 5.4111 5.6801 5.6801 6.0708 6.0708 6.2129 6.2129 7.7705 7.7705 8.0312 8.0312 8.0950 8.0950 8.2649 8.2649 8.8357 8.8357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5743-0.2216 ( 7329 PWs) bands (ev): -20.9534 -20.9534 -20.9445 -20.9445 -7.6799 -7.6799 -7.6611 -7.6611 -5.8599 -5.8599 -5.7584 -5.7584 -5.6851 -5.6851 -5.5966 -5.5966 -3.9500 -3.9500 -3.3931 -3.3931 -2.7935 -2.7935 -1.5099 -1.5099 -0.7956 -0.7956 -0.1836 -0.1836 3.0124 3.0124 3.3464 3.3464 3.8276 3.8276 4.0959 4.0959 4.4675 4.4675 4.6781 4.6781 4.9502 4.9502 5.2442 5.2442 5.5852 5.5852 5.9676 5.9676 6.3406 6.3406 7.4095 7.4095 7.9879 7.9879 8.2465 8.2465 8.4485 8.4485 9.0564 9.0564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3171 0.0000 ( 7318 PWs) bands (ev): -20.9562 -20.9562 -20.9419 -20.9419 -7.6850 -7.6850 -7.6406 -7.6406 -5.8196 -5.8196 -5.7344 -5.7344 -5.6880 -5.6880 -5.5973 -5.5973 -4.2784 -4.2784 -3.1251 -3.1251 -2.6756 -2.6756 -1.7573 -1.7573 -0.7283 -0.7283 0.2241 0.2241 2.3696 2.3696 3.0902 3.0902 3.4488 3.4488 4.1226 4.1226 4.6610 4.6610 4.8031 4.8031 4.9371 4.9371 5.2564 5.2564 5.4281 5.4281 5.8762 5.8762 5.9782 5.9782 7.7109 7.7109 8.2052 8.2052 8.9369 8.9369 9.1676 9.1676 9.2013 9.2013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3171 0.2881 ( 7329 PWs) bands (ev): -20.9549 -20.9549 -20.9430 -20.9430 -7.6820 -7.6820 -7.6503 -7.6503 -5.8326 -5.8326 -5.7411 -5.7411 -5.6904 -5.6904 -5.5971 -5.5971 -4.1411 -4.1411 -3.2599 -3.2599 -2.5358 -2.5358 -2.0564 -2.0564 -0.5942 -0.5942 0.0333 0.0333 2.9776 2.9776 3.2245 3.2245 3.4905 3.4905 4.1409 4.1409 4.4135 4.4135 4.6163 4.6163 4.8447 4.8447 5.1625 5.1625 5.5625 5.5625 6.0023 6.0023 6.4491 6.4491 8.0963 8.0963 8.4755 8.4755 8.5959 8.5959 8.8372 8.8372 9.1736 9.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3171-0.5761 ( 7346 PWs) bands (ev): -20.9533 -20.9533 -20.9445 -20.9445 -7.6758 -7.6758 -7.6635 -7.6635 -5.8501 -5.8501 -5.7526 -5.7526 -5.6850 -5.6850 -5.5901 -5.5901 -3.9410 -3.9410 -3.4486 -3.4486 -2.3908 -2.3908 -2.3315 -2.3315 -0.4161 -0.4161 -0.1527 -0.1527 3.0471 3.0471 3.1565 3.1565 3.8768 3.8768 4.0682 4.0682 4.4944 4.4944 4.8384 4.8384 5.2548 5.2548 5.3559 5.3559 5.6671 5.6671 6.0025 6.0025 6.1680 6.1680 7.3325 7.3325 7.9009 7.9009 8.3901 8.3901 8.6894 8.6894 9.3818 9.3819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3171-0.2881 ( 7329 PWs) bands (ev): -20.9549 -20.9549 -20.9430 -20.9430 -7.6820 -7.6820 -7.6503 -7.6503 -5.8326 -5.8326 -5.7411 -5.7411 -5.6904 -5.6904 -5.5971 -5.5971 -4.1411 -4.1411 -3.2599 -3.2599 -2.5358 -2.5358 -2.0564 -2.0564 -0.5942 -0.5942 0.0333 0.0333 2.9776 2.9776 3.2245 3.2245 3.4905 3.4905 4.1409 4.1409 4.4135 4.4135 4.6163 4.6163 4.8447 4.8447 5.1625 5.1625 5.5625 5.5625 6.0024 6.0024 6.4491 6.4491 8.0963 8.0963 8.4755 8.4755 8.5959 8.5959 8.8372 8.8372 9.1736 9.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1201 0.1329 ( 7342 PWs) bands (ev): -20.9561 -20.9561 -20.9420 -20.9420 -7.6806 -7.6806 -7.6455 -7.6455 -5.8030 -5.8030 -5.7651 -5.7651 -5.6794 -5.6794 -5.6002 -5.6002 -4.1950 -4.1950 -3.3549 -3.3549 -2.3533 -2.3533 -2.0011 -2.0011 -0.6361 -0.6361 0.1839 0.1839 2.7090 2.7090 2.7694 2.7694 3.8522 3.8522 3.9870 3.9870 4.3935 4.3935 4.5910 4.5910 4.7782 4.7782 5.0406 5.0406 5.4603 5.4603 6.2465 6.2465 6.3730 6.3730 8.0410 8.0410 8.2959 8.2959 8.3564 8.3564 9.0857 9.0857 9.3378 9.3378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1201 0.4210 ( 7336 PWs) bands (ev): -20.9549 -20.9549 -20.9430 -20.9430 -7.6806 -7.6806 -7.6520 -7.6520 -5.8300 -5.8300 -5.7561 -5.7561 -5.6837 -5.6837 -5.5901 -5.5901 -4.1028 -4.1028 -3.3754 -3.3754 -2.4552 -2.4552 -2.0281 -2.0281 -0.6644 -0.6644 0.0972 0.0972 2.7657 2.7657 3.1203 3.1203 3.7335 3.7335 4.1149 4.1149 4.3323 4.3323 4.7433 4.7433 5.1133 5.1133 5.2361 5.2361 5.4910 5.4910 5.9224 5.9224 6.5871 6.5871 7.5255 7.5255 8.0818 8.0818 8.4599 8.4599 8.9779 8.9779 9.3657 9.3657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1201-0.4432 ( 7334 PWs) bands (ev): -20.9534 -20.9534 -20.9444 -20.9444 -7.6776 -7.6776 -7.6615 -7.6615 -5.8271 -5.8271 -5.7921 -5.7921 -5.6658 -5.6658 -5.5890 -5.5890 -3.9236 -3.9236 -3.5447 -3.5447 -2.4277 -2.4277 -2.0867 -2.0867 -0.7447 -0.7447 0.0165 0.0165 2.8581 2.8581 3.4599 3.4599 4.1238 4.1238 4.1460 4.1460 4.4884 4.4884 4.5210 4.5210 4.9020 4.9020 5.3593 5.3593 5.5525 5.5525 6.0453 6.0453 6.3069 6.3069 7.8536 7.8536 8.2065 8.2065 8.3330 8.3330 8.8949 8.8949 8.9549 8.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3772 0.0665 ( 7322 PWs) bands (ev): -20.9549 -20.9549 -20.9431 -20.9431 -7.6807 -7.6807 -7.6538 -7.6538 -5.8331 -5.8331 -5.7740 -5.7740 -5.6715 -5.6715 -5.6082 -5.6082 -4.0925 -4.0925 -3.2982 -3.2982 -2.7493 -2.7493 -1.4397 -1.4397 -0.7461 -0.7461 -0.1232 -0.1232 2.6504 2.6504 3.0650 3.0650 3.8421 3.8421 4.2195 4.2195 4.3373 4.3373 4.6889 4.6889 5.0993 5.0993 5.2266 5.2266 5.5203 5.5203 5.9255 5.9255 6.1063 6.1063 7.4267 7.4267 7.9884 7.9884 8.2438 8.2438 8.5636 8.5636 9.1431 9.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3772 0.3545 ( 7336 PWs) bands (ev): -20.9560 -20.9560 -20.9419 -20.9419 -7.6830 -7.6830 -7.6572 -7.6572 -5.8553 -5.8553 -5.7431 -5.7431 -5.7119 -5.7119 -5.5888 -5.5888 -4.0466 -4.0466 -3.2894 -3.2894 -2.6217 -2.6217 -1.7549 -1.7549 -0.6720 -0.6720 -0.3193 -0.3193 3.1759 3.1759 3.2689 3.2689 3.5740 3.5740 3.9798 3.9798 4.3216 4.3216 4.7402 4.7402 5.2393 5.2393 5.3987 5.3987 5.6398 5.6398 6.1827 6.1827 6.4613 6.4613 7.7694 7.7694 7.9937 7.9937 8.1187 8.1187 8.5747 8.5747 8.8632 8.8632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3772-0.5097 ( 7339 PWs) bands (ev): -20.9547 -20.9547 -20.9430 -20.9430 -7.6811 -7.6811 -7.6657 -7.6657 -5.8705 -5.8705 -5.7639 -5.7639 -5.6914 -5.6914 -5.5855 -5.5855 -3.8484 -3.8484 -3.4696 -3.4696 -2.6639 -2.6639 -1.7731 -1.7731 -0.7716 -0.7716 -0.2985 -0.2985 3.2264 3.2264 3.3814 3.3814 3.6132 3.6132 4.1459 4.1459 4.7263 4.7263 4.9286 4.9286 5.2412 5.2412 5.4111 5.4111 5.6801 5.6801 6.0708 6.0708 6.2129 6.2129 7.7705 7.7705 8.0312 8.0312 8.0950 8.0950 8.2649 8.2649 8.8357 8.8357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3772-0.2216 ( 7329 PWs) bands (ev): -20.9534 -20.9534 -20.9445 -20.9445 -7.6799 -7.6799 -7.6611 -7.6611 -5.8599 -5.8599 -5.7584 -5.7584 -5.6851 -5.6851 -5.5966 -5.5966 -3.9500 -3.9500 -3.3931 -3.3931 -2.7935 -2.7935 -1.5099 -1.5099 -0.7956 -0.7956 -0.1836 -0.1836 3.0124 3.0124 3.3464 3.3464 3.8276 3.8276 4.0959 4.0959 4.4675 4.4675 4.6781 4.6781 4.9502 4.9502 5.2442 5.2442 5.5852 5.5852 5.9676 5.9676 6.3406 6.3406 7.4095 7.4095 7.9879 7.9879 8.2465 8.2465 8.4485 8.4485 9.0564 9.0564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3941 0.2658 ( 7298 PWs) bands (ev): -20.9534 -20.9534 -20.9446 -20.9446 -7.6786 -7.6786 -7.6644 -7.6644 -5.8360 -5.8360 -5.8193 -5.8193 -5.6378 -5.6378 -5.6308 -5.6308 -3.9377 -3.9377 -3.3850 -3.3850 -2.8521 -2.8521 -0.9028 -0.9028 -0.7761 -0.7761 -0.6432 -0.6432 2.6306 2.6306 3.1443 3.1443 3.8746 3.8746 4.2804 4.2804 4.6972 4.6972 4.7587 4.7587 5.2491 5.2491 5.2747 5.2747 5.7582 5.7582 5.9250 5.9250 6.3179 6.3179 6.6725 6.6725 7.2498 7.2498 7.8350 7.8350 8.0688 8.0688 8.9173 8.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3941 0.5539 ( 7343 PWs) bands (ev): -20.9548 -20.9548 -20.9431 -20.9431 -7.6816 -7.6816 -7.6670 -7.6670 -5.8835 -5.8835 -5.7462 -5.7462 -5.7141 -5.7141 -5.5931 -5.5931 -3.8507 -3.8507 -3.4050 -3.4050 -2.8200 -2.8200 -1.0345 -1.0345 -0.9454 -0.9454 -0.7061 -0.7061 3.2016 3.2016 3.5183 3.5183 3.6421 3.6421 3.9484 3.9484 4.8030 4.8030 4.9019 4.9019 5.0295 5.0295 5.3473 5.3473 5.5101 5.5101 6.2253 6.2253 6.4532 6.4532 6.9722 6.9722 7.8445 7.8445 8.1811 8.1811 8.3931 8.3931 8.8615 8.8615 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3941-0.3103 ( 7352 PWs) bands (ev): -20.9558 -20.9558 -20.9419 -20.9419 -7.6843 -7.6843 -7.6704 -7.6704 -5.8951 -5.8951 -5.7753 -5.7753 -5.6853 -5.6853 -5.5901 -5.5901 -3.6707 -3.6707 -3.5407 -3.5407 -2.7800 -2.7800 -1.2134 -1.2134 -1.1962 -1.1962 -0.4893 -0.4893 2.9920 2.9920 3.2308 3.2308 3.8559 3.8559 4.7263 4.7263 4.9162 4.9162 4.9897 4.9897 5.3368 5.3368 5.4511 5.4511 5.8452 5.8452 5.9455 5.9455 6.5750 6.5750 7.1741 7.1741 7.2880 7.2880 8.0792 8.0792 8.2704 8.2704 8.7774 8.7774 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0473 ev ! total energy = -245.38534810 Ry Harris-Foulkes estimate = -245.38534810 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.36796959 Ry hartree contribution = 18.64513446 Ry xc contribution = -114.18090499 Ry ewald contribution = -154.21749296 Ry smearing contrib. (-TS) = -0.00005420 Ry convergence has been achieved in 10 iterations Writing output data file BaSb3.save init_run : 3.13s CPU 3.26s WALL ( 1 calls) electrons : 115.22s CPU 116.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.73s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 99.05s CPU 100.23s WALL ( 11 calls) sum_band : 14.72s CPU 14.88s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.39s CPU 1.41s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 828 calls) cegterg : 95.62s CPU 96.65s WALL ( 396 calls) Called by sum_band: sum_band:bec : 3.51s CPU 3.49s WALL ( 396 calls) addusdens : 0.64s CPU 0.64s WALL ( 11 calls) Called by *egterg: h_psi : 57.79s CPU 58.79s WALL ( 1906 calls) s_psi : 3.72s CPU 3.70s WALL ( 1906 calls) g_psi : 0.04s CPU 0.06s WALL ( 1474 calls) cdiaghg : 29.18s CPU 29.34s WALL ( 1834 calls) cegterg:over : 3.10s CPU 2.97s WALL ( 1474 calls) cegterg:upda : 1.70s CPU 1.70s WALL ( 1474 calls) cegterg:last : 0.57s CPU 0.61s WALL ( 396 calls) cdiaghg:chol : 1.10s CPU 1.11s WALL ( 1834 calls) cdiaghg:inve : 0.52s CPU 0.62s WALL ( 1834 calls) cdiaghg:para : 1.73s CPU 1.77s WALL ( 3668 calls) Called by h_psi: h_psi:vloc : 49.40s CPU 50.32s WALL ( 1906 calls) h_psi:vnl : 8.33s CPU 8.40s WALL ( 1906 calls) add_vuspsi : 4.34s CPU 4.39s WALL ( 1906 calls) General routines calbec : 5.23s CPU 5.29s WALL ( 2302 calls) fft : 0.20s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 56.48s CPU 57.56s WALL ( 320848 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 40.14s CPU 41.35s WALL ( 321271 calls) PWSCF : 2m 5.98s CPU 2m10.22s WALL This run was terminated on: 23:50:41 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=