Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:29:34 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 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 64 37 11 2548 1114 188 Max 65 38 12 2552 1142 191 Sum 4657 2711 821 183615 81243 13629 bravais-lattice index = 14 lattice parameter (alat) = 13.5316 a.u. unit-cell volume = 1864.4796 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.531599 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.418136 celldm(5)= -0.418136 celldm(6)= -0.163728 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.163728 0.986506 0.000000 ) a(3) = ( -0.418136 -0.493253 0.762800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.165967 0.655480 ) b(2) = ( 0.000000 1.013679 0.655480 ) b(3) = ( 0.000000 0.000000 1.310960 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.4181361 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4932528 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0818639 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4932528 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 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 0.3277399), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6554798), wk = 0.0156250 k( 4) = ( 0.0000000 0.2534198 0.1638699), wk = 0.0625000 k( 5) = ( 0.0000000 0.2534198 0.4916098), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5068395 -0.3277399), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5068395 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0414919 0.1638699), wk = 0.0625000 k( 9) = ( 0.2500000 0.0414919 0.4916098), wk = 0.0625000 k( 10) = ( 0.2500000 0.2949116 0.3277399), wk = 0.0625000 k( 11) = ( 0.2500000 0.2949116 0.6554798), wk = 0.0312500 k( 12) = ( 0.2500000 0.2949116 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4653477 -0.1638699), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4653477 -0.8193497), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2119279 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2119279 0.3277399), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2119279 -0.6554798), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0829837 -0.3277399), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0829837 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.1704360 -0.1638699), wk = 0.0625000 k( 21) = ( -0.5000000 0.1704360 -0.8193497), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5898232 -0.6554798), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5898232 -0.3277399), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5898232 -1.3109596), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 183615 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 81243 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 290, 96) NL pseudopotentials 0.73 Mb ( 145, 328) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2552) G-vector shells 0.01 Mb ( 1189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 290, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.96 Mb ( 328, 2, 96) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99994, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 27.0 secs total energy = -405.50523958 Ry Harris-Foulkes estimate = -405.85370847 Ry estimated scf accuracy < 0.65095154 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.3 secs total energy = -405.47943663 Ry Harris-Foulkes estimate = -405.77121767 Ry estimated scf accuracy < 0.54725591 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 3.8 total cpu time spent up to now is 50.6 secs total energy = -405.62866734 Ry Harris-Foulkes estimate = -405.67418998 Ry estimated scf accuracy < 0.11498767 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.7 total cpu time spent up to now is 60.6 secs total energy = -405.64939922 Ry Harris-Foulkes estimate = -405.65089125 Ry estimated scf accuracy < 0.00382312 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 4.0 total cpu time spent up to now is 77.0 secs total energy = -405.65361847 Ry Harris-Foulkes estimate = -405.65370434 Ry estimated scf accuracy < 0.00026510 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.2 total cpu time spent up to now is 86.3 secs total energy = -405.65364899 Ry Harris-Foulkes estimate = -405.65365128 Ry estimated scf accuracy < 0.00001664 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.8 total cpu time spent up to now is 101.4 secs total energy = -405.65366155 Ry Harris-Foulkes estimate = -405.65366390 Ry estimated scf accuracy < 0.00000599 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-09, avg # of iterations = 1.2 total cpu time spent up to now is 110.1 secs total energy = -405.65366232 Ry Harris-Foulkes estimate = -405.65366236 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 126.8 secs total energy = -405.65366263 Ry Harris-Foulkes estimate = -405.65366269 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.0 total cpu time spent up to now is 136.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10155 PWs) bands (ev): -20.4172 -20.4172 -20.3680 -20.3680 -20.2840 -20.2840 -20.2675 -20.2675 -14.2017 -14.2017 -14.2015 -14.2015 -14.1595 -14.1595 -14.1593 -14.1593 -11.9165 -11.9165 -11.7134 -11.7134 -11.5002 -11.5002 -11.2431 -11.2431 -5.9829 -5.9829 -5.9786 -5.9786 -5.8996 -5.8996 -5.8953 -5.8953 -5.3592 -5.3592 -4.7418 -4.7418 -4.0438 -4.0438 -3.8924 -3.8924 -3.6349 -3.6349 -3.6279 -3.6279 -3.4560 -3.4560 -3.4558 -3.4558 -1.7197 -1.7197 -1.1601 -1.1601 -1.1311 -1.1311 -0.8007 -0.8007 -0.7796 -0.7796 -0.5224 -0.5224 -0.4518 -0.4518 -0.3769 -0.3769 -0.3074 -0.3074 -0.2211 -0.2211 -0.1039 -0.1039 -0.1026 -0.1026 0.8265 0.8265 0.8637 0.8637 1.0408 1.0408 1.0526 1.0526 2.2458 2.2458 2.4379 2.4379 3.8603 3.8603 4.0095 4.0095 4.9598 4.9598 4.9728 4.9728 4.9849 4.9849 4.9900 4.9900 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 0.0000 0.0000 0.0000 0.0000 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 0.3277 ( 10163 PWs) bands (ev): -20.3941 -20.3941 -20.3578 -20.3578 -20.2985 -20.2985 -20.2881 -20.2881 -14.2202 -14.2202 -14.1883 -14.1883 -14.1715 -14.1715 -14.1386 -14.1386 -11.8296 -11.8296 -11.6852 -11.6852 -11.5371 -11.5371 -11.3519 -11.3519 -5.9734 -5.9734 -5.9389 -5.9389 -5.8955 -5.8955 -5.8528 -5.8528 -5.1184 -5.1184 -4.7138 -4.7138 -4.1854 -4.1854 -4.0999 -4.0999 -3.7025 -3.7025 -3.5998 -3.5998 -3.5711 -3.5711 -3.4861 -3.4861 -1.4656 -1.4656 -1.0956 -1.0956 -1.0739 -1.0739 -0.8500 -0.8500 -0.7018 -0.7018 -0.6364 -0.6364 -0.4886 -0.4886 -0.4716 -0.4716 -0.3088 -0.3088 -0.2380 -0.2380 -0.1037 -0.1037 -0.0136 -0.0136 0.6582 0.6582 0.8338 0.8338 0.8984 0.8984 1.0959 1.0959 2.6086 2.6086 2.6539 2.6539 3.6895 3.6895 3.7816 3.7816 4.9177 4.9177 4.9286 4.9286 4.9303 4.9303 4.9527 4.9527 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6555 ( 10182 PWs) bands (ev): -20.3398 -20.3398 -20.3398 -20.3398 -20.3303 -20.3303 -20.3303 -20.3303 -14.2274 -14.2274 -14.2274 -14.2274 -14.1292 -14.1292 -14.1292 -14.1292 -11.6591 -11.6591 -11.6591 -11.6591 -11.5590 -11.5590 -11.5590 -11.5590 -5.9206 -5.9206 -5.9206 -5.9206 -5.8546 -5.8546 -5.8546 -5.8546 -4.6021 -4.6021 -4.6021 -4.6021 -4.5088 -4.5088 -4.5088 -4.5088 -3.7262 -3.7262 -3.7262 -3.7262 -3.5357 -3.5357 -3.5357 -3.5357 -1.0971 -1.0971 -1.0971 -1.0971 -0.8319 -0.8319 -0.8319 -0.8319 -0.7417 -0.7417 -0.7417 -0.7417 -0.5962 -0.5962 -0.5962 -0.5962 -0.3953 -0.3953 -0.3953 -0.3953 0.0514 0.0514 0.0514 0.0514 0.5847 0.5847 0.5847 0.5847 1.0317 1.0317 1.0317 1.0317 3.2102 3.2102 3.2102 3.2102 3.2165 3.2165 3.2165 3.2165 4.8830 4.8830 4.8830 4.8830 4.9018 4.9018 4.9018 4.9018 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 0.0000 0.0000 0.0000 0.0000 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 0.2534 0.1639 ( 10137 PWs) bands (ev): -20.3996 -20.3996 -20.3618 -20.3618 -20.2962 -20.2962 -20.2803 -20.2803 -14.2135 -14.2135 -14.2007 -14.2007 -14.1592 -14.1592 -14.1479 -14.1479 -11.8451 -11.8451 -11.7020 -11.7020 -11.5276 -11.5276 -11.3182 -11.3182 -5.9741 -5.9741 -5.9708 -5.9708 -5.8941 -5.8941 -5.8602 -5.8602 -5.1861 -5.1861 -4.7146 -4.7146 -4.1752 -4.1752 -4.0164 -4.0164 -3.6639 -3.6639 -3.6505 -3.6505 -3.5060 -3.5060 -3.4622 -3.4622 -1.5463 -1.5463 -1.1133 -1.1133 -1.0804 -1.0804 -0.8403 -0.8403 -0.6672 -0.6672 -0.5473 -0.5473 -0.5230 -0.5230 -0.4534 -0.4534 -0.2857 -0.2857 -0.2741 -0.2741 -0.1674 -0.1674 -0.0883 -0.0883 0.7772 0.7772 0.8133 0.8133 0.9677 0.9677 1.0530 1.0530 2.4666 2.4666 2.6042 2.6042 3.7304 3.7304 3.8457 3.8457 4.9179 4.9179 4.9451 4.9451 4.9691 4.9691 4.9856 4.9856 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 0.0000 0.0000 0.0000 0.0000 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 0.2534 0.4916 ( 10159 PWs) bands (ev): -20.3637 -20.3637 -20.3486 -20.3486 -20.3167 -20.3167 -20.3107 -20.3107 -14.2284 -14.2284 -14.2110 -14.2110 -14.1475 -14.1475 -14.1302 -14.1302 -11.7194 -11.7194 -11.6541 -11.6541 -11.5815 -11.5815 -11.4696 -11.4696 -5.9500 -5.9500 -5.9140 -5.9140 -5.8960 -5.8960 -5.8351 -5.8351 -4.8150 -4.8150 -4.6813 -4.6813 -4.3799 -4.3799 -4.3168 -4.3168 -3.7245 -3.7245 -3.6308 -3.6308 -3.5944 -3.5944 -3.4939 -3.4939 -1.2041 -1.2041 -1.0787 -1.0787 -1.0262 -1.0262 -0.8308 -0.8308 -0.7495 -0.7495 -0.6169 -0.6169 -0.5592 -0.5592 -0.4734 -0.4734 -0.4452 -0.4452 -0.3175 -0.3175 -0.0549 -0.0549 -0.0104 -0.0104 0.6306 0.6306 0.7206 0.7206 0.9254 0.9254 1.0719 1.0719 2.9078 2.9078 2.9316 2.9316 3.4333 3.4333 3.5111 3.5111 4.8811 4.8811 4.9000 4.9000 4.9326 4.9326 4.9364 4.9364 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5068-0.3277 ( 10140 PWs) bands (ev): -20.3688 -20.3688 -20.3616 -20.3616 -20.3097 -20.3097 -20.2991 -20.2991 -14.2223 -14.2223 -14.1964 -14.1964 -14.1624 -14.1624 -14.1397 -14.1397 -11.7278 -11.7278 -11.7013 -11.7013 -11.5605 -11.5605 -11.4231 -11.4231 -5.9654 -5.9654 -5.9549 -5.9549 -5.8902 -5.8902 -5.8282 -5.8282 -4.8567 -4.8567 -4.7914 -4.7914 -4.3234 -4.3234 -4.1890 -4.1890 -3.6699 -3.6699 -3.6637 -3.6637 -3.5697 -3.5697 -3.4693 -3.4693 -1.2771 -1.2771 -1.0789 -1.0789 -1.0414 -1.0414 -0.9276 -0.9276 -0.7157 -0.7157 -0.5297 -0.5297 -0.5225 -0.5225 -0.4975 -0.4975 -0.3128 -0.3128 -0.2888 -0.2888 -0.2355 -0.2355 -0.0774 -0.0774 0.7541 0.7541 0.7784 0.7784 0.8737 0.8737 1.0556 1.0556 2.7381 2.7381 2.8290 2.8290 3.5195 3.5195 3.6258 3.6258 4.8745 4.8745 4.9073 4.9073 4.9716 4.9716 4.9827 4.9827 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5068 0.0000 ( 10153 PWs) bands (ev): -20.3748 -20.3748 -20.3532 -20.3532 -20.3140 -20.3140 -20.2972 -20.2972 -14.2264 -14.2264 -14.2130 -14.2130 -14.1471 -14.1471 -14.1330 -14.1330 -11.7445 -11.7445 -11.6838 -11.6838 -11.5742 -11.5742 -11.4113 -11.4113 -5.9636 -5.9636 -5.9373 -5.9373 -5.8819 -5.8819 -5.8521 -5.8521 -4.9710 -4.9710 -4.6430 -4.6430 -4.3330 -4.3330 -4.2148 -4.2148 -3.7150 -3.7150 -3.6500 -3.6500 -3.5364 -3.5364 -3.4719 -3.4719 -1.3355 -1.3355 -1.0975 -1.0975 -1.0588 -1.0588 -0.7139 -0.7139 -0.6596 -0.6596 -0.6142 -0.6142 -0.5762 -0.5762 -0.4872 -0.4872 -0.4438 -0.4438 -0.2745 -0.2745 -0.1562 -0.1562 -0.0868 -0.0868 0.6927 0.6927 0.7744 0.7744 0.9369 0.9369 1.0634 1.0634 2.7226 2.7226 2.8249 2.8249 3.5217 3.5217 3.6372 3.6372 4.9176 4.9176 4.9283 4.9283 4.9384 4.9384 4.9477 4.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0415 0.1639 ( 10137 PWs) bands (ev): -20.3996 -20.3996 -20.3618 -20.3618 -20.2962 -20.2962 -20.2803 -20.2803 -14.2135 -14.2135 -14.2007 -14.2007 -14.1592 -14.1592 -14.1479 -14.1479 -11.8451 -11.8451 -11.7020 -11.7020 -11.5276 -11.5276 -11.3182 -11.3182 -5.9741 -5.9741 -5.9708 -5.9708 -5.8941 -5.8941 -5.8602 -5.8602 -5.1861 -5.1861 -4.7146 -4.7146 -4.1752 -4.1752 -4.0164 -4.0164 -3.6639 -3.6639 -3.6505 -3.6505 -3.5060 -3.5060 -3.4622 -3.4622 -1.5463 -1.5463 -1.1133 -1.1133 -1.0804 -1.0804 -0.8403 -0.8403 -0.6672 -0.6672 -0.5473 -0.5473 -0.5230 -0.5230 -0.4534 -0.4534 -0.2857 -0.2857 -0.2741 -0.2741 -0.1674 -0.1674 -0.0883 -0.0883 0.7772 0.7772 0.8133 0.8133 0.9677 0.9677 1.0530 1.0530 2.4666 2.4666 2.6042 2.6042 3.7304 3.7304 3.8457 3.8457 4.9179 4.9179 4.9451 4.9451 4.9691 4.9691 4.9856 4.9856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0415 0.4916 ( 10159 PWs) bands (ev): -20.3637 -20.3637 -20.3486 -20.3486 -20.3167 -20.3167 -20.3107 -20.3107 -14.2284 -14.2284 -14.2110 -14.2110 -14.1475 -14.1475 -14.1302 -14.1302 -11.7194 -11.7194 -11.6541 -11.6541 -11.5815 -11.5815 -11.4696 -11.4696 -5.9500 -5.9500 -5.9140 -5.9140 -5.8960 -5.8960 -5.8351 -5.8351 -4.8150 -4.8150 -4.6813 -4.6813 -4.3799 -4.3799 -4.3168 -4.3168 -3.7245 -3.7245 -3.6308 -3.6308 -3.5944 -3.5944 -3.4939 -3.4939 -1.2041 -1.2041 -1.0787 -1.0787 -1.0262 -1.0262 -0.8308 -0.8308 -0.7495 -0.7495 -0.6169 -0.6169 -0.5592 -0.5592 -0.4734 -0.4734 -0.4452 -0.4452 -0.3175 -0.3175 -0.0549 -0.0549 -0.0104 -0.0104 0.6306 0.6306 0.7206 0.7206 0.9254 0.9254 1.0719 1.0719 2.9078 2.9078 2.9316 2.9316 3.4333 3.4333 3.5111 3.5111 4.8811 4.8811 4.9000 4.9000 4.9326 4.9326 4.9364 4.9364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2949 0.3277 ( 10153 PWs) bands (ev): -20.3748 -20.3748 -20.3532 -20.3532 -20.3140 -20.3140 -20.2972 -20.2972 -14.2264 -14.2264 -14.2130 -14.2130 -14.1471 -14.1471 -14.1330 -14.1330 -11.7445 -11.7445 -11.6838 -11.6838 -11.5742 -11.5742 -11.4113 -11.4113 -5.9636 -5.9636 -5.9373 -5.9373 -5.8819 -5.8819 -5.8521 -5.8521 -4.9710 -4.9710 -4.6430 -4.6430 -4.3330 -4.3330 -4.2148 -4.2148 -3.7150 -3.7150 -3.6500 -3.6500 -3.5364 -3.5364 -3.4719 -3.4719 -1.3355 -1.3355 -1.0975 -1.0975 -1.0588 -1.0588 -0.7139 -0.7139 -0.6596 -0.6596 -0.6142 -0.6142 -0.5762 -0.5762 -0.4872 -0.4872 -0.4438 -0.4438 -0.2745 -0.2745 -0.1562 -0.1562 -0.0868 -0.0868 0.6927 0.6927 0.7744 0.7744 0.9369 0.9369 1.0634 1.0634 2.7226 2.7226 2.8249 2.8249 3.5217 3.5217 3.6372 3.6372 4.9176 4.9176 4.9283 4.9283 4.9384 4.9384 4.9477 4.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2949 0.6555 ( 10160 PWs) bands (ev): -20.3358 -20.3358 -20.3358 -20.3358 -20.3343 -20.3343 -20.3343 -20.3343 -14.2274 -14.2274 -14.2274 -14.2274 -14.1292 -14.1292 -14.1292 -14.1292 -11.6503 -11.6503 -11.6502 -11.6502 -11.5682 -11.5682 -11.5681 -11.5681 -5.9166 -5.9166 -5.9165 -5.9165 -5.8601 -5.8601 -5.8583 -5.8583 -4.5921 -4.5921 -4.5904 -4.5904 -4.5228 -4.5228 -4.5222 -4.5222 -3.7058 -3.7058 -3.7050 -3.7050 -3.5517 -3.5517 -3.5485 -3.5485 -1.1197 -1.1197 -1.1167 -1.1167 -0.8815 -0.8815 -0.8792 -0.8792 -0.6668 -0.6668 -0.6375 -0.6375 -0.6265 -0.6265 -0.5868 -0.5868 -0.3865 -0.3865 -0.3749 -0.3749 0.0057 0.0057 0.0109 0.0109 0.5915 0.5915 0.6068 0.6068 1.0331 1.0331 1.0421 1.0421 3.1788 3.1788 3.1815 3.1815 3.2392 3.2392 3.2422 3.2422 4.8869 4.8869 4.8890 4.8890 4.8908 4.8908 4.8951 4.8951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2949-0.0000 ( 10115 PWs) bands (ev): -20.3922 -20.3922 -20.3595 -20.3595 -20.3040 -20.3040 -20.2824 -20.2824 -14.2272 -14.2272 -14.2270 -14.2270 -14.1348 -14.1348 -14.1347 -14.1347 -11.8145 -11.8145 -11.6953 -11.6953 -11.5562 -11.5562 -11.3271 -11.3271 -5.9788 -5.9788 -5.9748 -5.9748 -5.8774 -5.8774 -5.8754 -5.8754 -5.1660 -5.1660 -4.6317 -4.6317 -4.2851 -4.2851 -4.0031 -4.0031 -3.6662 -3.6662 -3.6609 -3.6609 -3.4660 -3.4660 -3.4656 -3.4656 -1.5410 -1.5410 -1.1083 -1.1083 -0.9945 -0.9945 -0.6727 -0.6727 -0.6628 -0.6628 -0.5921 -0.5921 -0.4979 -0.4979 -0.4737 -0.4737 -0.4429 -0.4429 -0.3324 -0.3324 -0.1913 -0.1913 -0.1808 -0.1808 0.7219 0.7219 0.7533 0.7533 1.0770 1.0770 1.0833 1.0833 2.4358 2.4358 2.6797 2.6797 3.6461 3.6461 3.7768 3.7768 4.9602 4.9602 4.9700 4.9700 4.9879 4.9879 4.9909 4.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4653-0.1639 ( 10159 PWs) bands (ev): -20.3637 -20.3637 -20.3486 -20.3486 -20.3167 -20.3167 -20.3107 -20.3107 -14.2284 -14.2284 -14.2110 -14.2110 -14.1475 -14.1475 -14.1302 -14.1302 -11.7194 -11.7194 -11.6541 -11.6541 -11.5815 -11.5815 -11.4696 -11.4696 -5.9500 -5.9500 -5.9140 -5.9140 -5.8960 -5.8960 -5.8351 -5.8351 -4.8150 -4.8150 -4.6813 -4.6813 -4.3799 -4.3799 -4.3168 -4.3168 -3.7245 -3.7245 -3.6308 -3.6308 -3.5944 -3.5944 -3.4939 -3.4939 -1.2041 -1.2041 -1.0787 -1.0787 -1.0262 -1.0262 -0.8308 -0.8308 -0.7495 -0.7495 -0.6169 -0.6169 -0.5592 -0.5592 -0.4734 -0.4734 -0.4452 -0.4452 -0.3175 -0.3175 -0.0549 -0.0549 -0.0104 -0.0104 0.6306 0.6306 0.7206 0.7206 0.9254 0.9254 1.0719 1.0719 2.9078 2.9078 2.9316 2.9316 3.4333 3.4333 3.5111 3.5111 4.8811 4.8811 4.9000 4.9000 4.9326 4.9326 4.9364 4.9364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4653-0.8193 ( 10132 PWs) bands (ev): -20.3630 -20.3630 -20.3492 -20.3492 -20.3221 -20.3221 -20.3050 -20.3050 -14.2341 -14.2341 -14.2252 -14.2252 -14.1356 -14.1356 -14.1282 -14.1282 -11.7016 -11.7016 -11.6653 -11.6653 -11.5970 -11.5970 -11.4487 -11.4487 -5.9545 -5.9545 -5.9487 -5.9487 -5.8899 -5.8899 -5.8570 -5.8570 -4.8834 -4.8834 -4.5863 -4.5863 -4.4570 -4.4570 -4.2259 -4.2259 -3.6764 -3.6764 -3.6487 -3.6487 -3.5380 -3.5380 -3.4745 -3.4745 -1.2737 -1.2737 -1.0783 -1.0783 -1.0152 -1.0152 -0.8817 -0.8817 -0.6280 -0.6280 -0.5772 -0.5772 -0.5210 -0.5210 -0.4797 -0.4797 -0.4514 -0.4514 -0.4008 -0.4008 -0.1592 -0.1592 -0.1058 -0.1058 0.6790 0.6790 0.7011 0.7011 0.9726 0.9726 1.0804 1.0804 2.7868 2.7868 2.9457 2.9457 3.3743 3.3743 3.5100 3.5100 4.9228 4.9228 4.9477 4.9477 4.9691 4.9691 4.9859 4.9859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2119 0.0000 ( 10163 PWs) bands (ev): -20.3941 -20.3941 -20.3578 -20.3578 -20.2985 -20.2985 -20.2881 -20.2881 -14.2202 -14.2202 -14.1883 -14.1883 -14.1715 -14.1715 -14.1386 -14.1386 -11.8296 -11.8296 -11.6852 -11.6852 -11.5371 -11.5371 -11.3519 -11.3519 -5.9734 -5.9734 -5.9389 -5.9389 -5.8955 -5.8955 -5.8528 -5.8528 -5.1184 -5.1184 -4.7138 -4.7138 -4.1854 -4.1854 -4.0999 -4.0999 -3.7025 -3.7025 -3.5998 -3.5998 -3.5711 -3.5711 -3.4861 -3.4861 -1.4656 -1.4656 -1.0956 -1.0956 -1.0739 -1.0739 -0.8500 -0.8500 -0.7018 -0.7018 -0.6364 -0.6364 -0.4886 -0.4886 -0.4716 -0.4716 -0.3088 -0.3088 -0.2380 -0.2380 -0.1037 -0.1037 -0.0136 -0.0136 0.6582 0.6582 0.8338 0.8338 0.8984 0.8984 1.0959 1.0959 2.6086 2.6086 2.6539 2.6539 3.6895 3.6895 3.7816 3.7816 4.9177 4.9177 4.9286 4.9286 4.9303 4.9303 4.9527 4.9527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2119 0.3277 ( 10116 PWs) bands (ev): -20.3772 -20.3772 -20.3515 -20.3515 -20.3090 -20.3090 -20.3015 -20.3015 -14.2228 -14.2228 -14.1964 -14.1964 -14.1624 -14.1624 -14.1392 -14.1392 -11.7553 -11.7553 -11.6821 -11.6821 -11.5393 -11.5393 -11.4357 -11.4357 -5.9545 -5.9545 -5.9369 -5.9369 -5.9208 -5.9208 -5.8275 -5.8275 -4.9154 -4.9154 -4.7135 -4.7135 -4.3655 -4.3655 -4.1578 -4.1578 -3.6671 -3.6671 -3.6630 -3.6630 -3.5743 -3.5743 -3.4705 -3.4705 -1.2888 -1.2888 -1.0753 -1.0753 -1.0567 -1.0567 -0.8971 -0.8971 -0.7723 -0.7723 -0.6141 -0.6141 -0.5608 -0.5608 -0.4625 -0.4625 -0.3065 -0.3065 -0.2780 -0.2780 -0.1133 -0.1133 -0.0327 -0.0327 0.7538 0.7538 0.7923 0.7923 0.8015 0.8015 1.0557 1.0557 2.7877 2.7877 2.8095 2.8095 3.5269 3.5269 3.5969 3.5969 4.8806 4.8806 4.9053 4.9053 4.9770 4.9770 4.9773 4.9773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2119-0.6555 ( 10124 PWs) bands (ev): -20.3418 -20.3418 -20.3418 -20.3418 -20.3281 -20.3281 -20.3281 -20.3281 -14.2295 -14.2295 -14.2295 -14.2295 -14.1308 -14.1308 -14.1307 -14.1307 -11.6483 -11.6483 -11.6482 -11.6482 -11.5634 -11.5634 -11.5633 -11.5633 -5.9350 -5.9350 -5.9310 -5.9310 -5.8732 -5.8732 -5.8714 -5.8714 -4.6390 -4.6390 -4.6364 -4.6364 -4.4637 -4.4637 -4.4601 -4.4601 -3.6528 -3.6528 -3.6430 -3.6430 -3.5529 -3.5529 -3.5440 -3.5440 -1.0921 -1.0921 -1.0708 -1.0708 -0.9934 -0.9934 -0.9881 -0.9881 -0.6077 -0.6077 -0.5908 -0.5908 -0.5471 -0.5471 -0.5259 -0.5259 -0.4929 -0.4929 -0.4450 -0.4450 -0.0674 -0.0674 -0.0384 -0.0384 0.6628 0.6628 0.6716 0.6716 1.0004 1.0004 1.0037 1.0037 3.1129 3.1129 3.1169 3.1169 3.2317 3.2317 3.2329 3.2329 4.9267 4.9267 4.9269 4.9269 4.9440 4.9440 4.9449 4.9449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0830-0.3277 ( 10140 PWs) bands (ev): -20.3688 -20.3688 -20.3616 -20.3616 -20.3097 -20.3097 -20.2991 -20.2991 -14.2223 -14.2223 -14.1964 -14.1964 -14.1624 -14.1624 -14.1397 -14.1397 -11.7278 -11.7278 -11.7013 -11.7013 -11.5605 -11.5605 -11.4231 -11.4231 -5.9654 -5.9654 -5.9549 -5.9549 -5.8902 -5.8902 -5.8282 -5.8282 -4.8567 -4.8567 -4.7914 -4.7914 -4.3234 -4.3234 -4.1890 -4.1890 -3.6699 -3.6699 -3.6637 -3.6637 -3.5697 -3.5697 -3.4693 -3.4693 -1.2771 -1.2771 -1.0789 -1.0789 -1.0414 -1.0414 -0.9276 -0.9276 -0.7157 -0.7157 -0.5297 -0.5297 -0.5225 -0.5225 -0.4975 -0.4975 -0.3128 -0.3128 -0.2888 -0.2888 -0.2356 -0.2356 -0.0774 -0.0774 0.7541 0.7541 0.7784 0.7784 0.8737 0.8737 1.0556 1.0556 2.7381 2.7381 2.8290 2.8290 3.5195 3.5195 3.6258 3.6258 4.8745 4.8745 4.9073 4.9073 4.9716 4.9716 4.9827 4.9827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0830 0.0000 ( 10153 PWs) bands (ev): -20.3748 -20.3748 -20.3532 -20.3532 -20.3140 -20.3140 -20.2972 -20.2972 -14.2264 -14.2264 -14.2130 -14.2130 -14.1471 -14.1471 -14.1330 -14.1330 -11.7445 -11.7445 -11.6838 -11.6838 -11.5742 -11.5742 -11.4113 -11.4113 -5.9636 -5.9636 -5.9373 -5.9373 -5.8819 -5.8819 -5.8521 -5.8521 -4.9710 -4.9710 -4.6430 -4.6430 -4.3330 -4.3330 -4.2148 -4.2148 -3.7150 -3.7150 -3.6500 -3.6500 -3.5364 -3.5364 -3.4719 -3.4719 -1.3355 -1.3355 -1.0975 -1.0975 -1.0588 -1.0588 -0.7139 -0.7139 -0.6596 -0.6596 -0.6142 -0.6142 -0.5762 -0.5762 -0.4872 -0.4872 -0.4438 -0.4438 -0.2745 -0.2745 -0.1562 -0.1562 -0.0868 -0.0868 0.6927 0.6927 0.7744 0.7744 0.9369 0.9369 1.0634 1.0634 2.7226 2.7226 2.8249 2.8249 3.5217 3.5217 3.6372 3.6372 4.9176 4.9176 4.9283 4.9283 4.9384 4.9384 4.9477 4.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1704-0.1639 ( 10159 PWs) bands (ev): -20.3637 -20.3637 -20.3486 -20.3486 -20.3167 -20.3167 -20.3107 -20.3107 -14.2284 -14.2284 -14.2110 -14.2110 -14.1475 -14.1475 -14.1302 -14.1302 -11.7194 -11.7194 -11.6541 -11.6541 -11.5815 -11.5815 -11.4696 -11.4696 -5.9500 -5.9500 -5.9140 -5.9140 -5.8960 -5.8960 -5.8351 -5.8351 -4.8150 -4.8150 -4.6813 -4.6813 -4.3799 -4.3799 -4.3168 -4.3168 -3.7245 -3.7245 -3.6308 -3.6308 -3.5944 -3.5944 -3.4939 -3.4939 -1.2041 -1.2041 -1.0787 -1.0787 -1.0262 -1.0262 -0.8308 -0.8308 -0.7495 -0.7495 -0.6169 -0.6169 -0.5592 -0.5592 -0.4734 -0.4734 -0.4452 -0.4452 -0.3175 -0.3175 -0.0549 -0.0549 -0.0104 -0.0104 0.6306 0.6306 0.7206 0.7206 0.9254 0.9254 1.0719 1.0719 2.9078 2.9078 2.9316 2.9316 3.4333 3.4333 3.5111 3.5111 4.8811 4.8811 4.9000 4.9000 4.9326 4.9326 4.9364 4.9364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1704-0.8193 ( 10132 PWs) bands (ev): -20.3630 -20.3630 -20.3492 -20.3492 -20.3221 -20.3221 -20.3050 -20.3050 -14.2341 -14.2341 -14.2252 -14.2252 -14.1356 -14.1356 -14.1282 -14.1282 -11.7016 -11.7016 -11.6653 -11.6653 -11.5970 -11.5970 -11.4487 -11.4487 -5.9545 -5.9545 -5.9487 -5.9487 -5.8899 -5.8899 -5.8570 -5.8570 -4.8834 -4.8834 -4.5863 -4.5863 -4.4570 -4.4570 -4.2259 -4.2259 -3.6764 -3.6764 -3.6487 -3.6487 -3.5380 -3.5380 -3.4745 -3.4745 -1.2737 -1.2737 -1.0783 -1.0783 -1.0152 -1.0152 -0.8817 -0.8817 -0.6280 -0.6280 -0.5773 -0.5773 -0.5210 -0.5210 -0.4797 -0.4797 -0.4514 -0.4514 -0.4008 -0.4008 -0.1592 -0.1592 -0.1058 -0.1058 0.6790 0.6790 0.7011 0.7011 0.9726 0.9726 1.0804 1.0804 2.7868 2.7868 2.9457 2.9457 3.3743 3.3743 3.5100 3.5100 4.9228 4.9228 4.9477 4.9477 4.9691 4.9691 4.9859 4.9859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5898-0.6555 ( 10182 PWs) bands (ev): -20.3398 -20.3398 -20.3398 -20.3398 -20.3303 -20.3303 -20.3303 -20.3303 -14.2274 -14.2274 -14.2274 -14.2274 -14.1292 -14.1292 -14.1292 -14.1292 -11.6591 -11.6591 -11.6591 -11.6591 -11.5590 -11.5590 -11.5590 -11.5590 -5.9206 -5.9206 -5.9206 -5.9206 -5.8546 -5.8546 -5.8546 -5.8546 -4.6021 -4.6021 -4.6021 -4.6021 -4.5088 -4.5088 -4.5088 -4.5088 -3.7262 -3.7262 -3.7262 -3.7262 -3.5357 -3.5357 -3.5357 -3.5357 -1.0971 -1.0971 -1.0971 -1.0971 -0.8319 -0.8319 -0.8319 -0.8319 -0.7417 -0.7417 -0.7417 -0.7417 -0.5962 -0.5962 -0.5962 -0.5962 -0.3953 -0.3953 -0.3953 -0.3953 0.0514 0.0514 0.0514 0.0514 0.5847 0.5847 0.5847 0.5847 1.0317 1.0317 1.0317 1.0317 3.2102 3.2102 3.2102 3.2102 3.2165 3.2165 3.2165 3.2165 4.8830 4.8830 4.8830 4.8830 4.9018 4.9018 4.9018 4.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5898-0.3277 ( 10124 PWs) bands (ev): -20.3418 -20.3418 -20.3418 -20.3418 -20.3281 -20.3281 -20.3281 -20.3281 -14.2295 -14.2295 -14.2295 -14.2295 -14.1308 -14.1308 -14.1307 -14.1307 -11.6483 -11.6483 -11.6482 -11.6482 -11.5634 -11.5634 -11.5633 -11.5633 -5.9350 -5.9350 -5.9310 -5.9310 -5.8732 -5.8732 -5.8714 -5.8714 -4.6390 -4.6390 -4.6364 -4.6364 -4.4637 -4.4637 -4.4601 -4.4601 -3.6528 -3.6528 -3.6430 -3.6430 -3.5529 -3.5529 -3.5440 -3.5440 -1.0921 -1.0921 -1.0708 -1.0708 -0.9934 -0.9934 -0.9881 -0.9881 -0.6077 -0.6077 -0.5908 -0.5908 -0.5471 -0.5471 -0.5259 -0.5259 -0.4929 -0.4929 -0.4450 -0.4450 -0.0674 -0.0674 -0.0384 -0.0384 0.6628 0.6628 0.6716 0.6716 1.0004 1.0004 1.0037 1.0037 3.1129 3.1129 3.1169 3.1169 3.2317 3.2317 3.2329 3.2329 4.9267 4.9267 4.9269 4.9269 4.9440 4.9440 4.9449 4.9449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5898-1.3110 ( 10164 PWs) bands (ev): -20.3438 -20.3438 -20.3438 -20.3438 -20.3259 -20.3259 -20.3259 -20.3259 -14.2438 -14.2438 -14.2438 -14.2438 -14.1188 -14.1188 -14.1188 -14.1188 -11.6662 -11.6662 -11.6662 -11.6662 -11.5402 -11.5402 -11.5402 -11.5402 -5.9410 -5.9410 -5.9410 -5.9410 -5.8912 -5.8912 -5.8912 -5.8912 -4.7196 -4.7196 -4.7196 -4.7196 -4.3380 -4.3380 -4.3380 -4.3380 -3.6825 -3.6825 -3.6825 -3.6825 -3.4803 -3.4803 -3.4803 -3.4803 -1.0903 -1.0903 -1.0903 -1.0903 -1.0634 -1.0634 -1.0634 -1.0634 -0.5901 -0.5901 -0.5901 -0.5901 -0.4994 -0.4994 -0.4994 -0.4994 -0.4049 -0.4049 -0.4049 -0.4049 -0.1460 -0.1460 -0.1460 -0.1460 0.5737 0.5737 0.5737 0.5737 1.1017 1.1017 1.1017 1.1017 3.0341 3.0341 3.0341 3.0341 3.2285 3.2285 3.2285 3.2285 4.9674 4.9674 4.9674 4.9674 4.9881 4.9881 4.9881 4.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8353 ev ! total energy = -405.65366265 Ry Harris-Foulkes estimate = -405.65366265 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.77443292 Ry hartree contribution = 110.91779146 Ry xc contribution = -115.30841598 Ry ewald contribution = -242.48860522 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cl2O.save init_run : 3.50s CPU 3.66s WALL ( 1 calls) electrons : 129.46s CPU 130.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.21s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 110.43s CPU 111.58s WALL ( 11 calls) sum_band : 17.61s CPU 17.81s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.16s CPU 1.19s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.23s WALL ( 552 calls) cegterg : 107.10s CPU 107.99s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.60s CPU 2.57s WALL ( 264 calls) addusdens : 0.48s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 71.01s CPU 71.91s WALL ( 1051 calls) s_psi : 5.41s CPU 5.41s WALL ( 1051 calls) g_psi : 0.06s CPU 0.07s WALL ( 763 calls) cdiaghg : 24.36s CPU 24.39s WALL ( 1003 calls) cegterg:over : 3.60s CPU 3.68s WALL ( 763 calls) cegterg:upda : 2.21s CPU 2.22s WALL ( 763 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 264 calls) cdiaghg:chol : 0.94s CPU 0.93s WALL ( 1003 calls) cdiaghg:inve : 0.67s CPU 0.63s WALL ( 1003 calls) cdiaghg:para : 1.54s CPU 1.53s WALL ( 2006 calls) Called by h_psi: h_psi:vloc : 60.88s CPU 61.61s WALL ( 1051 calls) h_psi:vnl : 10.02s CPU 10.18s WALL ( 1051 calls) add_vuspsi : 5.18s CPU 5.26s WALL ( 1051 calls) General routines calbec : 6.68s CPU 6.76s WALL ( 1315 calls) fft : 0.35s CPU 0.35s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 69.23s CPU 70.26s WALL ( 319864 calls) interpolate : 0.13s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 48.96s CPU 49.85s WALL ( 320287 calls) PWSCF : 2m20.69s CPU 2m24.57s WALL This run was terminated on: 6:31:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=