Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:29: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 7 2 1750 933 144 Max 11 8 3 1803 979 175 Sum 769 511 151 127653 69257 11385 bravais-lattice index = 14 lattice parameter (alat) = 6.4935 a.u. unit-cell volume = 1752.6719 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.493476 celldm(2)= 1.000000 celldm(3)= 7.391595 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 7.391595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.135289 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0450963), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0450963), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0450963), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0450963), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0450963), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0450963), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0450963), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0450963), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0450963), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0450963), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0450963), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0450963), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 127653 G-vectors FFT dimensions: ( 36, 36, 250) Smooth grid: 69257 G-vectors FFT dimensions: ( 27, 27, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 260, 120) NL pseudopotentials 0.49 Mb ( 130, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1754) G-vector shells 0.01 Mb ( 769) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 260, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 99.99609, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 28.6 secs total energy = -729.56883681 Ry Harris-Foulkes estimate = -729.78234063 Ry estimated scf accuracy < 0.35864125 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 3.9 total cpu time spent up to now is 44.7 secs total energy = -729.25141059 Ry Harris-Foulkes estimate = -729.74707139 Ry estimated scf accuracy < 1.79094439 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 6.8 total cpu time spent up to now is 65.4 secs total energy = -726.52173041 Ry Harris-Foulkes estimate = -731.94779885 Ry estimated scf accuracy < 229.72295974 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 7.2 total cpu time spent up to now is 86.3 secs total energy = -729.62404475 Ry Harris-Foulkes estimate = -729.73320746 Ry estimated scf accuracy < 0.51472461 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 5.2 total cpu time spent up to now is 100.8 secs total energy = -729.61208910 Ry Harris-Foulkes estimate = -729.74099919 Ry estimated scf accuracy < 2.06858909 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 3.8 total cpu time spent up to now is 112.8 secs total energy = -729.67129563 Ry Harris-Foulkes estimate = -729.67764796 Ry estimated scf accuracy < 0.05385217 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 5.7 total cpu time spent up to now is 128.6 secs total energy = -729.67217800 Ry Harris-Foulkes estimate = -729.68243131 Ry estimated scf accuracy < 0.08052994 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.1 total cpu time spent up to now is 139.6 secs total energy = -729.67621886 Ry Harris-Foulkes estimate = -729.67645984 Ry estimated scf accuracy < 0.00123118 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 5.3 total cpu time spent up to now is 157.1 secs total energy = -729.67671131 Ry Harris-Foulkes estimate = -729.67676858 Ry estimated scf accuracy < 0.00016043 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.8 total cpu time spent up to now is 169.2 secs total energy = -729.67672344 Ry Harris-Foulkes estimate = -729.67673556 Ry estimated scf accuracy < 0.00016113 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 1.8 total cpu time spent up to now is 180.0 secs total energy = -729.67672796 Ry Harris-Foulkes estimate = -729.67673228 Ry estimated scf accuracy < 0.00004485 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 1.2 total cpu time spent up to now is 190.3 secs total energy = -729.67672985 Ry Harris-Foulkes estimate = -729.67673000 Ry estimated scf accuracy < 0.00000146 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 3.6 total cpu time spent up to now is 204.1 secs total energy = -729.67673016 Ry Harris-Foulkes estimate = -729.67673022 Ry estimated scf accuracy < 0.00000085 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 214.3 secs total energy = -729.67673017 Ry Harris-Foulkes estimate = -729.67673019 Ry estimated scf accuracy < 0.00000027 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 1.1 total cpu time spent up to now is 224.4 secs total energy = -729.67673017 Ry Harris-Foulkes estimate = -729.67673018 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 1.8 total cpu time spent up to now is 235.2 secs total energy = -729.67673018 Ry Harris-Foulkes estimate = -729.67673018 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 249.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8573 PWs) bands (ev): -58.2060 -58.2060 -58.2003 -58.2003 -58.1978 -58.1978 -58.1978 -58.1978 -31.0853 -31.0853 -31.0793 -31.0793 -31.0771 -31.0771 -31.0771 -31.0771 -22.4337 -22.4337 -22.4275 -22.4275 -22.4256 -22.4256 -22.4255 -22.4255 -22.3437 -22.3437 -22.3370 -22.3370 -22.3352 -22.3352 -22.3352 -22.3352 -4.9269 -4.9269 -4.8319 -4.8319 -4.8316 -4.8316 -4.7138 -4.7138 -3.5159 -3.5159 -3.3148 -3.3148 -3.3138 -3.3138 -3.1302 -3.1302 3.3815 3.3815 3.8412 3.8412 3.8425 3.8425 4.4730 4.4730 7.0081 7.0081 7.1924 7.1924 7.2082 7.2082 7.2102 7.2102 7.2234 7.2234 7.2300 7.2300 7.2327 7.2327 7.2639 7.2639 7.3656 7.3656 8.1801 8.1801 8.1894 8.1894 8.2561 8.2561 8.2925 8.2925 8.3033 8.3033 8.3110 8.3110 8.5796 8.5796 8.5953 8.5953 8.6018 8.6018 8.6253 8.6253 9.5639 9.5639 10.1951 10.1951 10.9007 10.9007 10.9112 10.9112 11.1375 11.1375 12.6715 12.6715 12.7402 12.7402 12.7471 12.7471 12.8321 12.8321 12.8997 12.8997 12.9291 12.9291 12.9969 12.9969 13.0382 13.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9498 0.9498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0451 ( 8568 PWs) bands (ev): -58.2060 -58.2060 -58.2003 -58.2003 -58.1978 -58.1978 -58.1978 -58.1978 -31.0853 -31.0853 -31.0792 -31.0792 -31.0771 -31.0771 -31.0770 -31.0770 -22.4337 -22.4337 -22.4275 -22.4275 -22.4255 -22.4255 -22.4255 -22.4255 -22.3437 -22.3437 -22.3370 -22.3370 -22.3352 -22.3352 -22.3352 -22.3352 -4.9157 -4.9157 -4.8805 -4.8805 -4.7772 -4.7772 -4.7313 -4.7313 -3.4875 -3.4875 -3.4115 -3.4115 -3.2214 -3.2214 -3.1539 -3.1539 3.4377 3.4377 3.5994 3.5994 4.1229 4.1229 4.3693 4.3693 7.0944 7.0944 7.1930 7.1933 7.1943 7.1943 7.2035 7.2045 7.2143 7.2156 7.2219 7.2224 7.2490 7.2490 7.2610 7.2610 7.4315 7.4315 7.7226 7.7226 8.2584 8.2584 8.2633 8.2633 8.2883 8.2883 8.3052 8.3052 8.5814 8.5830 8.5877 8.5903 8.6057 8.6070 8.6243 8.6246 8.7557 8.7557 9.2705 9.2705 10.4064 10.4064 10.6939 10.6939 11.0411 11.0411 11.1148 11.1148 12.6758 12.6758 12.7156 12.7156 12.7774 12.7774 12.8212 12.8212 12.8952 12.8977 12.9342 12.9531 12.9632 12.9911 13.0408 13.0567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 8566 PWs) bands (ev): -58.2050 -58.2050 -58.1992 -58.1992 -58.1967 -58.1967 -58.1967 -58.1967 -31.0902 -31.0902 -31.0841 -31.0841 -31.0819 -31.0819 -31.0819 -31.0819 -22.4367 -22.4367 -22.4305 -22.4305 -22.4286 -22.4286 -22.4285 -22.4285 -22.3651 -22.3651 -22.3584 -22.3584 -22.3566 -22.3566 -22.3566 -22.3566 -4.7636 -4.7636 -4.6702 -4.6702 -4.6696 -4.6696 -4.5529 -4.5529 -3.4474 -3.4474 -3.2553 -3.2553 -3.2541 -3.2541 -3.0811 -3.0811 3.5859 3.5859 4.0326 4.0326 4.0349 4.0349 4.6667 4.6667 6.6421 6.6421 6.6893 6.6893 6.6922 6.6922 6.7201 6.7201 6.8749 6.8749 7.3434 7.3434 7.3477 7.3477 7.3758 7.3758 7.3912 7.3912 7.6018 7.6018 7.6059 7.6059 7.8348 7.8348 8.1223 8.1223 8.1580 8.1580 8.1671 8.1671 8.1996 8.1996 8.4575 8.4575 8.6893 8.6893 8.7048 8.7048 9.5627 9.5627 10.1229 10.1229 10.5594 10.5594 10.5809 10.5809 10.6999 10.6999 12.6030 12.6030 12.6257 12.6257 12.6879 12.6879 12.7016 12.7016 12.8122 12.8122 12.9100 12.9100 12.9626 12.9626 12.9954 12.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9541 0.9541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0451 ( 8576 PWs) bands (ev): -58.2050 -58.2050 -58.1992 -58.1992 -58.1968 -58.1968 -58.1967 -58.1967 -31.0902 -31.0902 -31.0841 -31.0841 -31.0819 -31.0819 -31.0819 -31.0819 -22.4367 -22.4367 -22.4306 -22.4306 -22.4286 -22.4286 -22.4286 -22.4286 -22.3651 -22.3651 -22.3584 -22.3584 -22.3566 -22.3566 -22.3566 -22.3566 -4.7526 -4.7525 -4.7180 -4.7178 -4.6161 -4.6157 -4.5704 -4.5701 -3.4202 -3.4199 -3.3475 -3.3469 -3.1672 -3.1667 -3.1035 -3.1032 3.6399 3.6407 3.7963 3.7977 4.3105 4.3126 4.5592 4.5608 6.6548 6.6565 6.6756 6.6762 6.7046 6.7047 6.7165 6.7169 6.9850 6.9854 7.2296 7.2321 7.3694 7.3694 7.3795 7.3805 7.3893 7.3894 7.4277 7.4297 7.7556 7.7560 7.8191 7.8193 8.1233 8.1241 8.1416 8.1439 8.1818 8.1853 8.1962 8.1980 8.4682 8.4703 8.5398 8.5448 8.9925 8.9976 9.3543 9.3556 10.2515 10.2610 10.4370 10.4512 10.6384 10.6507 10.6861 10.6927 12.5954 12.5974 12.6339 12.6425 12.6616 12.6736 12.7102 12.7166 12.8364 12.8664 12.9151 12.9221 12.9293 12.9381 12.9607 12.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 8644 PWs) bands (ev): -58.2023 -58.2023 -58.1965 -58.1965 -58.1941 -58.1941 -58.1941 -58.1941 -31.1027 -31.1027 -31.0966 -31.0966 -31.0944 -31.0944 -31.0944 -31.0944 -22.4618 -22.4618 -22.4554 -22.4554 -22.4535 -22.4535 -22.4534 -22.4534 -22.4013 -22.4013 -22.3948 -22.3948 -22.3930 -22.3930 -22.3929 -22.3929 -4.3189 -4.3189 -4.2325 -4.2325 -4.2308 -4.2308 -4.1201 -4.1201 -3.2608 -3.2608 -3.0962 -3.0962 -3.0935 -3.0935 -2.9511 -2.9511 4.1044 4.1044 4.4971 4.4971 4.5070 4.5070 5.1065 5.1065 5.5998 5.5998 5.6494 5.6494 5.6621 5.6621 5.7232 5.7232 6.2441 6.2441 6.6915 6.6915 6.7137 6.7137 6.8765 6.8765 7.5402 7.5402 7.5657 7.5657 7.5794 7.5794 7.6236 7.6236 7.6859 7.6859 7.7353 7.7353 7.7506 7.7506 7.7815 7.7815 8.1270 8.1270 8.5562 8.5562 8.6000 8.6000 9.2333 9.2333 9.6589 9.6589 9.7806 9.7806 9.8052 9.8052 9.8704 9.8704 12.2009 12.2009 12.4621 12.4621 12.5068 12.5068 12.5731 12.5731 12.7208 12.7208 12.7360 12.7360 12.7707 12.7707 12.8566 12.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0451 ( 8626 PWs) bands (ev): -58.2023 -58.2023 -58.1965 -58.1965 -58.1941 -58.1941 -58.1940 -58.1940 -31.1026 -31.1026 -31.0965 -31.0965 -31.0944 -31.0944 -31.0943 -31.0943 -22.4617 -22.4617 -22.4553 -22.4553 -22.4535 -22.4535 -22.4534 -22.4534 -22.4013 -22.4013 -22.3947 -22.3947 -22.3929 -22.3929 -22.3929 -22.3929 -4.3091 -4.3085 -4.2770 -4.2758 -4.1815 -4.1799 -4.1374 -4.1364 -3.2375 -3.2360 -3.1746 -3.1722 -3.0228 -3.0208 -2.9696 -2.9685 4.1502 4.1536 4.2868 4.2936 4.7520 4.7641 4.9925 5.0033 5.6008 5.6035 5.6325 5.6340 5.6797 5.6824 5.7058 5.7096 6.3450 6.3511 6.5372 6.5481 6.7936 6.8030 6.8620 6.8667 7.5411 7.5447 7.5523 7.5605 7.5854 7.6004 7.6081 7.6207 7.6910 7.7039 7.7134 7.7286 7.7547 7.7611 7.7788 7.7808 8.1642 8.1692 8.3437 8.3524 8.8598 8.8654 9.1202 9.1209 9.6800 9.6846 9.7627 9.7633 9.8163 9.8215 9.8660 9.8687 12.2333 12.2520 12.3482 12.3821 12.5506 12.5608 12.5808 12.5938 12.7019 12.7072 12.7459 12.7536 12.7791 12.7915 12.8336 12.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8662 PWs) bands (ev): -58.1992 -58.1992 -58.1934 -58.1934 -58.1910 -58.1910 -58.1910 -58.1910 -31.1168 -31.1168 -31.1107 -31.1107 -31.1086 -31.1086 -31.1085 -31.1085 -22.5203 -22.5203 -22.5137 -22.5137 -22.5119 -22.5119 -22.5119 -22.5119 -22.4106 -22.4106 -22.4042 -22.4042 -22.4023 -22.4023 -22.4023 -22.4023 -3.7361 -3.7361 -3.6672 -3.6672 -3.6632 -3.6632 -3.5723 -3.5723 -3.0181 -3.0181 -2.8986 -2.8986 -2.8931 -2.8931 -2.7951 -2.7951 4.2374 4.2374 4.3749 4.3749 4.3808 4.3808 4.4647 4.4647 5.1943 5.1943 5.2329 5.2329 5.2568 5.2568 5.5223 5.5223 5.7375 5.7375 5.8123 5.8123 5.9544 5.9544 5.9826 5.9826 7.0334 7.0334 7.0824 7.0824 7.0849 7.0849 7.1410 7.1410 7.7059 7.7059 8.0197 8.0197 8.0384 8.0384 8.1495 8.1495 8.1654 8.1654 8.3712 8.3712 8.4495 8.4495 8.8838 8.8838 9.1152 9.1152 9.2409 9.2409 9.2585 9.2585 9.3007 9.3007 12.3960 12.3960 12.5085 12.5085 12.5440 12.5440 12.5733 12.5733 12.7374 12.7374 12.7708 12.7708 12.8142 12.8142 13.1357 13.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0451 ( 8654 PWs) bands (ev): -58.1992 -58.1992 -58.1934 -58.1934 -58.1910 -58.1910 -58.1910 -58.1910 -31.1168 -31.1168 -31.1107 -31.1107 -31.1085 -31.1085 -31.1085 -31.1085 -22.5203 -22.5203 -22.5136 -22.5136 -22.5119 -22.5119 -22.5119 -22.5119 -22.4105 -22.4105 -22.4042 -22.4042 -22.4023 -22.4023 -22.4023 -22.4023 -3.7289 -3.7275 -3.7026 -3.6998 -3.6255 -3.6217 -3.5877 -3.5852 -3.0016 -2.9983 -2.9549 -2.9498 -2.8467 -2.8426 -2.8083 -2.8061 4.2543 4.2559 4.3147 4.3179 4.4264 4.4306 4.4561 4.4588 5.1832 5.1949 5.2181 5.2248 5.3058 5.3247 5.4355 5.4531 5.7785 5.7980 5.8230 5.8443 5.9139 5.9194 5.9842 5.9845 7.0389 7.0397 7.0579 7.0593 7.1098 7.1113 7.1328 7.1336 7.7456 7.7499 7.9205 7.9279 8.0955 8.0976 8.1368 8.1403 8.1773 8.1789 8.2681 8.2702 8.6094 8.6129 8.8028 8.8049 9.1328 9.1328 9.2303 9.2320 9.2645 9.2659 9.3008 9.3008 12.4173 12.4224 12.4910 12.4940 12.5250 12.5342 12.5669 12.5707 12.7222 12.7283 12.7434 12.7467 12.9097 12.9172 13.0518 13.0605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 8660 PWs) bands (ev): -58.1971 -58.1971 -58.1914 -58.1914 -58.1889 -58.1889 -58.1889 -58.1889 -31.1261 -31.1261 -31.1200 -31.1200 -31.1178 -31.1178 -31.1178 -31.1178 -22.5630 -22.5630 -22.5563 -22.5563 -22.5546 -22.5546 -22.5545 -22.5545 -22.4112 -22.4112 -22.4049 -22.4049 -22.4030 -22.4030 -22.4029 -22.4029 -3.2776 -3.2776 -3.2366 -3.2366 -3.2311 -3.2311 -3.1770 -3.1770 -2.8297 -2.8297 -2.7606 -2.7606 -2.7537 -2.7537 -2.6976 -2.6976 3.7136 3.7136 3.7751 3.7751 3.7790 3.7790 3.8282 3.8282 4.9551 4.9551 5.0405 5.0405 5.1675 5.1675 5.2834 5.2834 5.5561 5.5561 5.7466 5.7466 5.7563 5.7563 5.9182 5.9182 6.7506 6.7506 6.8038 6.8038 6.8057 6.8057 6.8653 6.8653 7.6311 7.6311 8.0073 8.0073 8.1053 8.1053 8.3174 8.3174 8.3314 8.3314 8.4606 8.4606 8.5068 8.5068 8.7789 8.7789 9.1058 9.1058 9.2513 9.2513 9.2670 9.2670 9.3326 9.3326 12.6496 12.6496 12.6687 12.6687 12.6777 12.6777 12.7052 12.7052 13.0065 13.0065 13.0638 13.0638 13.1104 13.1104 13.1945 13.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0451 ( 8663 PWs) bands (ev): -58.1971 -58.1971 -58.1914 -58.1914 -58.1889 -58.1889 -58.1889 -58.1889 -31.1261 -31.1261 -31.1200 -31.1200 -31.1178 -31.1178 -31.1178 -31.1178 -22.5630 -22.5630 -22.5563 -22.5563 -22.5546 -22.5546 -22.5545 -22.5545 -22.4112 -22.4112 -22.4049 -22.4049 -22.4030 -22.4030 -22.4030 -22.4030 -3.2740 -3.2723 -3.2569 -3.2533 -3.2119 -3.2071 -3.1862 -3.1833 -2.8215 -2.8178 -2.7926 -2.7866 -2.7301 -2.7252 -2.7056 -2.7031 3.7217 3.7239 3.7460 3.7495 3.7987 3.8005 3.8254 3.8259 4.9563 4.9569 5.0457 5.0458 5.1781 5.1882 5.2323 5.2467 5.6056 5.6152 5.6975 5.7024 5.7759 5.7779 5.9088 5.9116 6.7568 6.7572 6.7775 6.7784 6.8329 6.8339 6.8568 6.8573 7.6598 7.6633 7.9008 7.9119 8.1949 8.2139 8.3012 8.3071 8.3316 8.3354 8.3979 8.4085 8.5731 8.6041 8.7173 8.7374 9.1227 9.1242 9.2369 9.2371 9.2748 9.2749 9.3321 9.3323 12.6504 12.6531 12.6597 12.6640 12.6836 12.6857 12.7027 12.7032 13.0059 13.0066 13.0561 13.0568 13.1298 13.1382 13.1730 13.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 8601 PWs) bands (ev): -58.2031 -58.2031 -58.1973 -58.1973 -58.1949 -58.1949 -58.1949 -58.1949 -31.0994 -31.0983 -31.0933 -31.0922 -31.0911 -31.0911 -31.0900 -31.0900 -22.4495 -22.4489 -22.4432 -22.4426 -22.4413 -22.4413 -22.4406 -22.4406 -22.3978 -22.3931 -22.3911 -22.3894 -22.3893 -22.3865 -22.3847 -22.3847 -4.4620 -4.4569 -4.3769 -4.3692 -4.3684 -4.3621 -4.2597 -4.2506 -3.3198 -3.3190 -3.1460 -3.1450 -3.1435 -3.1433 -2.9914 -2.9906 3.9545 3.9614 4.3705 4.3768 4.3790 4.3849 5.0104 5.0152 5.9121 5.9174 5.9362 5.9521 5.9629 5.9746 5.9820 6.0048 6.4952 6.4987 7.0229 7.0384 7.0406 7.0613 7.1619 7.2235 7.4635 7.4788 7.4810 7.4860 7.4963 7.5040 7.5120 7.5206 7.5412 7.5425 7.5689 7.6331 7.6416 7.6483 7.6680 7.6780 8.4240 8.4919 8.7181 8.8016 8.8334 8.8525 9.4043 9.4388 9.8754 9.8811 9.9906 9.9907 10.0552 10.0689 10.0844 10.0851 12.2434 12.2500 12.4029 12.4361 12.4401 12.5017 12.5471 12.5647 12.5708 12.5971 12.6609 12.6949 12.7334 12.7746 12.7804 12.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0451 ( 8613 PWs) bands (ev): -58.2031 -58.2031 -58.1973 -58.1973 -58.1949 -58.1949 -58.1949 -58.1949 -31.0994 -31.0983 -31.0933 -31.0922 -31.0911 -31.0911 -31.0901 -31.0900 -22.4495 -22.4489 -22.4432 -22.4426 -22.4413 -22.4413 -22.4407 -22.4406 -22.3978 -22.3932 -22.3912 -22.3894 -22.3894 -22.3865 -22.3847 -22.3847 -4.4512 -4.4473 -4.4197 -4.4104 -4.3204 -4.3137 -4.2770 -4.2672 -3.2948 -3.2936 -3.2286 -3.2267 -3.0674 -3.0658 -3.0110 -3.0098 4.0048 4.0116 4.1503 4.1584 4.6428 4.6510 4.8952 4.9023 5.9153 5.9179 5.9277 5.9573 5.9602 5.9792 5.9821 6.0023 6.6054 6.6130 6.8353 6.8471 7.1203 7.1511 7.1611 7.2282 7.4532 7.4776 7.4818 7.4883 7.4952 7.5047 7.5116 7.5382 7.5437 7.5558 7.5644 7.6347 7.6387 7.6529 7.6587 7.6764 8.4568 8.5004 8.5633 8.6966 9.0218 9.0772 9.2841 9.3208 9.9032 9.9235 9.9732 9.9983 10.0316 10.0751 10.0843 10.0877 12.2753 12.2874 12.3497 12.3725 12.4681 12.5368 12.5501 12.5591 12.5637 12.5979 12.6585 12.6978 12.7285 12.7770 12.7834 12.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 8637 PWs) bands (ev): -58.2002 -58.2002 -58.1944 -58.1944 -58.1920 -58.1920 -58.1920 -58.1920 -31.1135 -31.1107 -31.1074 -31.1052 -31.1052 -31.1046 -31.1025 -31.1025 -22.4978 -22.4911 -22.4902 -22.4893 -22.4893 -22.4836 -22.4818 -22.4818 -22.4163 -22.4139 -22.4100 -22.4081 -22.4081 -22.4075 -22.4056 -22.4056 -3.9507 -3.9377 -3.8832 -3.8624 -3.8581 -3.8417 -3.7703 -3.7450 -3.1021 -3.1001 -2.9647 -2.9626 -2.9598 -2.9587 -2.8457 -2.8434 4.4196 4.4466 4.7030 4.7279 4.7329 4.7572 4.9498 4.9552 5.2013 5.2067 5.2120 5.2233 5.2307 5.2445 5.5750 5.5819 5.8795 5.8980 6.1316 6.1590 6.1736 6.2538 6.2639 6.2838 6.8007 6.8043 6.9469 6.9684 6.9892 7.0380 7.1111 7.1598 7.5194 7.5468 7.5581 7.6219 7.7696 7.7840 7.7904 7.8406 8.2654 8.3136 8.5534 8.6312 8.6700 8.6887 9.0394 9.0593 9.3430 9.3737 9.3953 9.4257 9.5325 9.5678 9.5723 9.6015 12.0255 12.0785 12.2318 12.3279 12.3330 12.4042 12.4637 12.5367 12.7025 12.7266 12.7382 12.7544 12.7827 12.8067 12.8191 12.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9346 0.9112 0.5454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0451 ( 8621 PWs) bands (ev): -58.2002 -58.2002 -58.1944 -58.1944 -58.1920 -58.1920 -58.1920 -58.1919 -31.1135 -31.1107 -31.1074 -31.1052 -31.1052 -31.1046 -31.1024 -31.1024 -22.4977 -22.4911 -22.4901 -22.4893 -22.4893 -22.4836 -22.4818 -22.4818 -22.4163 -22.4139 -22.4100 -22.4080 -22.4080 -22.4074 -22.4055 -22.4055 -3.9416 -3.9321 -3.9142 -3.8864 -3.8261 -3.8058 -3.7853 -3.7589 -3.0819 -3.0791 -3.0287 -3.0243 -2.9037 -2.9003 -2.8603 -2.8573 4.4567 4.4813 4.5632 4.5971 4.8593 4.8822 4.9342 4.9438 5.1985 5.2041 5.2144 5.2327 5.2831 5.2940 5.4445 5.4534 5.9842 6.0064 6.0983 6.1401 6.1635 6.2527 6.2572 6.2726 6.8234 6.8269 6.8839 6.9169 7.0096 7.0963 7.1097 7.1462 7.5221 7.5467 7.5523 7.6245 7.7623 7.7901 7.7948 7.8382 8.2950 8.3190 8.4250 8.5575 8.7897 8.8477 8.9829 9.0007 9.3493 9.3730 9.3810 9.4347 9.5321 9.5675 9.5707 9.6041 12.0652 12.1101 12.1628 12.2584 12.3510 12.4422 12.4701 12.5474 12.7022 12.7231 12.7490 12.7551 12.7681 12.8050 12.8372 12.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9360 0.9203 0.4974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 8653 PWs) bands (ev): -58.1976 -58.1976 -58.1919 -58.1919 -58.1894 -58.1894 -58.1894 -58.1894 -31.1260 -31.1217 -31.1198 -31.1177 -31.1177 -31.1156 -31.1134 -31.1134 -22.5526 -22.5458 -22.5441 -22.5441 -22.5367 -22.5300 -22.5283 -22.5282 -22.4203 -22.4196 -22.4140 -22.4133 -22.4120 -22.4120 -22.4113 -22.4113 -3.4251 -3.4108 -3.3844 -3.3519 -3.3321 -3.3124 -3.2852 -3.2456 -2.8770 -2.8747 -2.7902 -2.7876 -2.7829 -2.7816 -2.7142 -2.7108 4.0759 4.0814 4.1341 4.1465 4.1507 4.1631 4.1828 4.2091 5.1121 5.1139 5.1315 5.1699 5.2563 5.2943 5.3549 5.3906 5.4584 5.4707 5.7202 5.7222 5.7478 5.7539 5.8932 5.9226 6.6092 6.6207 6.7447 6.7515 6.7911 6.8289 6.8681 6.8931 7.3979 7.4450 7.4768 7.5594 7.6649 7.6988 7.7270 7.8104 7.9711 7.9997 8.2617 8.3122 8.3631 8.3961 8.6858 8.6908 9.2667 9.2866 9.3186 9.3233 9.5504 9.5693 9.5807 9.5825 12.3420 12.3824 12.5377 12.5808 12.5810 12.6072 12.7306 12.7354 12.8994 12.9140 12.9278 12.9284 13.0013 13.0100 13.1213 13.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.9272 0.8470 0.8284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0451 ( 8653 PWs) bands (ev): -58.1976 -58.1976 -58.1919 -58.1919 -58.1894 -58.1894 -58.1894 -58.1894 -31.1259 -31.1217 -31.1198 -31.1177 -31.1177 -31.1156 -31.1134 -31.1134 -22.5526 -22.5458 -22.5441 -22.5441 -22.5367 -22.5300 -22.5283 -22.5282 -22.4203 -22.4195 -22.4140 -22.4133 -22.4120 -22.4120 -22.4113 -22.4113 -3.4203 -3.4096 -3.3980 -3.3439 -3.3366 -3.2944 -3.2922 -3.2536 -2.8646 -2.8606 -2.8298 -2.8232 -2.7513 -2.7465 -2.7231 -2.7186 4.0857 4.0907 4.1111 4.1246 4.1670 4.1744 4.1799 4.2098 5.1167 5.1173 5.1519 5.1924 5.2453 5.2793 5.2910 5.3319 5.5295 5.5646 5.6425 5.6738 5.7915 5.8058 5.8710 5.9038 6.6352 6.6429 6.6934 6.7420 6.7748 6.8615 6.8741 6.8893 7.4072 7.4466 7.4596 7.5700 7.6433 7.7246 7.7285 7.8041 7.9876 8.0056 8.1745 8.2457 8.4668 8.4988 8.6429 8.6496 9.2703 9.2902 9.3073 9.3326 9.5516 9.5647 9.5792 9.5872 12.3715 12.4052 12.4522 12.5037 12.6571 12.6757 12.7134 12.7240 12.8958 12.9089 12.9309 12.9573 12.9822 13.0530 13.0749 13.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9472 0.8607 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 8668 PWs) bands (ev): -58.1966 -58.1966 -58.1909 -58.1909 -58.1884 -58.1884 -58.1884 -58.1884 -31.1309 -31.1261 -31.1248 -31.1226 -31.1226 -31.1200 -31.1178 -31.1178 -22.5748 -22.5680 -22.5663 -22.5663 -22.5559 -22.5491 -22.5474 -22.5474 -22.4218 -22.4200 -22.4155 -22.4138 -22.4136 -22.4136 -22.4118 -22.4118 -3.1818 -3.1753 -3.1613 -3.1311 -3.0875 -3.0742 -3.0725 -3.0341 -2.7704 -2.7689 -2.7187 -2.7157 -2.7114 -2.7106 -2.6696 -2.6659 3.7783 3.8014 3.8223 3.8518 3.8616 3.8818 3.8859 3.9310 4.8376 4.8394 4.9029 4.9483 4.9921 5.0268 5.0845 5.1072 5.6141 5.6738 5.7438 5.7494 5.7898 5.7984 5.9072 5.9566 6.6065 6.6119 6.6814 6.6870 6.7595 6.7676 6.7793 6.7863 7.3547 7.4063 7.4820 7.5477 7.6319 7.6998 7.7414 7.8015 7.8438 7.8531 8.1342 8.1680 8.2494 8.2693 8.5496 8.5507 9.3795 9.4175 9.4561 9.4665 9.7132 9.7426 9.7635 9.7667 12.4832 12.4935 12.4961 12.4970 12.7223 12.7272 12.7375 12.7376 13.0063 13.0336 13.0440 13.0498 13.4120 13.4395 13.4671 13.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0451 ( 8657 PWs) bands (ev): -58.1966 -58.1966 -58.1909 -58.1909 -58.1884 -58.1884 -58.1884 -58.1884 -31.1309 -31.1261 -31.1248 -31.1227 -31.1226 -31.1200 -31.1178 -31.1177 -22.5748 -22.5680 -22.5663 -22.5663 -22.5558 -22.5491 -22.5474 -22.5474 -22.4218 -22.4200 -22.4155 -22.4137 -22.4136 -22.4135 -22.4118 -22.4117 -3.1801 -3.1752 -3.1652 -3.1279 -3.0916 -3.0739 -3.0675 -3.0370 -2.7640 -2.7613 -2.7413 -2.7353 -2.6939 -2.6897 -2.6750 -2.6704 3.7832 3.8042 3.8131 3.8476 3.8670 3.8809 3.8855 3.9326 4.8410 4.8425 4.8995 4.9478 4.9965 5.0464 5.0702 5.0867 5.6327 5.6885 5.7265 5.7424 5.7915 5.8047 5.9018 5.9526 6.6208 6.6226 6.6620 6.6824 6.7274 6.7628 6.7962 6.8061 7.3720 7.4121 7.4384 7.5801 7.5981 7.7297 7.7352 7.8110 7.8538 7.8680 8.0605 8.0981 8.3399 8.3544 8.5115 8.5158 9.3910 9.4209 9.4408 9.4736 9.7126 9.7400 9.7628 9.7690 12.4831 12.4938 12.4961 12.4968 12.7220 12.7279 12.7363 12.7388 13.0108 13.0287 13.0356 13.0577 13.4070 13.4454 13.4619 13.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 8641 PWs) bands (ev): -58.1978 -58.1978 -58.1921 -58.1920 -58.1896 -58.1896 -58.1896 -58.1896 -31.1259 -31.1199 -31.1197 -31.1176 -31.1176 -31.1138 -31.1117 -31.1116 -22.5429 -22.5361 -22.5344 -22.5344 -22.5186 -22.5119 -22.5102 -22.5102 -22.4318 -22.4286 -22.4254 -22.4235 -22.4235 -22.4224 -22.4204 -22.4204 -3.4875 -3.4694 -3.4448 -3.4051 -3.3704 -3.3461 -3.3228 -3.2745 -2.8941 -2.8905 -2.7996 -2.7959 -2.7926 -2.7904 -2.7182 -2.7135 4.3964 4.4124 4.4988 4.5015 4.5023 4.5069 4.5504 4.5723 5.2012 5.2090 5.2150 5.2807 5.3007 5.3536 5.3702 5.3932 5.4082 5.4234 5.6206 5.6599 5.7247 5.7335 5.8921 5.9086 6.3649 6.4059 6.6558 6.6570 6.6753 6.7276 6.7826 6.8133 6.9036 6.9707 6.9891 7.0770 7.1357 7.1479 7.1551 7.2130 8.1949 8.2100 8.3742 8.4189 8.4744 8.5163 8.6751 8.6766 9.3661 9.3914 9.4053 9.4545 9.6334 9.6624 9.6628 9.7130 12.0701 12.1363 12.3565 12.4489 12.4608 12.5032 12.7970 12.8681 12.9001 12.9133 12.9287 12.9440 12.9736 12.9880 13.0392 13.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1029 0.0135 0.0131 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0451 ( 8640 PWs) bands (ev): -58.1978 -58.1978 -58.1921 -58.1920 -58.1896 -58.1896 -58.1896 -58.1896 -31.1258 -31.1199 -31.1197 -31.1176 -31.1175 -31.1138 -31.1117 -31.1116 -22.5429 -22.5361 -22.5344 -22.5344 -22.5186 -22.5119 -22.5102 -22.5101 -22.4318 -22.4286 -22.4255 -22.4235 -22.4235 -22.4224 -22.4204 -22.4204 -3.4831 -3.4687 -3.4569 -3.3925 -3.3811 -3.3286 -3.3282 -3.2830 -2.8798 -2.8758 -2.8424 -2.8357 -2.7573 -2.7527 -2.7278 -2.7220 4.4119 4.4239 4.4525 4.4662 4.5287 4.5404 4.5484 4.5676 5.2107 5.2141 5.2375 5.2659 5.2971 5.3221 5.3393 5.3755 5.4658 5.4850 5.5609 5.6051 5.7636 5.7973 5.8551 5.8799 6.4185 6.4593 6.5523 6.5917 6.7172 6.7682 6.7859 6.8073 6.8959 6.9865 6.9921 7.0749 7.1265 7.1522 7.1551 7.2114 8.1938 8.2020 8.3375 8.4386 8.5145 8.5584 8.6409 8.6537 9.3705 9.3923 9.3971 9.4582 9.6281 9.6629 9.6659 9.7147 12.1116 12.1695 12.2316 12.3266 12.5919 12.6521 12.7547 12.8037 12.9024 12.9151 12.9276 12.9468 12.9782 12.9863 12.9919 13.0572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1453 0.0130 0.0104 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 8648 PWs) bands (ev): -58.1962 -58.1962 -58.1905 -58.1905 -58.1880 -58.1880 -58.1880 -58.1880 -31.1339 -31.1278 -31.1260 -31.1257 -31.1256 -31.1199 -31.1177 -31.1176 -22.5733 -22.5664 -22.5648 -22.5647 -22.5358 -22.5290 -22.5273 -22.5273 -22.4447 -22.4384 -22.4365 -22.4364 -22.4354 -22.4293 -22.4273 -22.4272 -3.1419 -3.1364 -3.1242 -3.0942 -2.9922 -2.9818 -2.9789 -2.9417 -2.7279 -2.7256 -2.6837 -2.6796 -2.6770 -2.6747 -2.6414 -2.6352 4.2351 4.2528 4.2755 4.3017 4.3392 4.3753 4.3786 4.4198 4.7591 4.7678 4.7863 4.8067 4.8741 4.8848 4.8876 4.9109 5.6152 5.6511 5.7686 5.7802 5.7956 5.8384 5.9714 5.9938 6.2390 6.2847 6.3351 6.3668 6.4678 6.5011 6.5123 6.5648 6.6352 6.6567 6.7182 6.7332 6.8055 6.9197 6.9324 6.9738 7.9008 7.9067 8.0918 8.0957 8.1837 8.2021 8.2863 8.2968 9.6884 9.7085 9.7207 9.7374 10.0002 10.0239 10.0262 10.0476 12.0993 12.0995 12.1172 12.1350 12.2344 12.2480 12.2540 12.2830 13.0953 13.1495 13.1556 13.3237 13.4483 13.4660 13.5626 13.6125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0005 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0451 ( 8649 PWs) bands (ev): -58.1962 -58.1962 -58.1905 -58.1905 -58.1880 -58.1880 -58.1880 -58.1880 -31.1340 -31.1278 -31.1260 -31.1257 -31.1257 -31.1199 -31.1177 -31.1177 -22.5733 -22.5664 -22.5648 -22.5648 -22.5358 -22.5291 -22.5273 -22.5273 -22.4447 -22.4384 -22.4365 -22.4365 -22.4354 -22.4293 -22.4273 -22.4272 -3.1409 -3.1364 -3.1260 -3.0930 -2.9950 -2.9822 -2.9740 -2.9441 -2.7218 -2.7196 -2.7029 -2.6961 -2.6620 -2.6582 -2.6458 -2.6385 4.2405 4.2544 4.2638 4.3092 4.3344 4.3768 4.3790 4.4191 4.7616 4.7742 4.7848 4.8052 4.8671 4.8817 4.8958 4.9072 5.6368 5.6685 5.7047 5.7231 5.8680 5.8957 5.9498 5.9655 6.2399 6.2889 6.2977 6.3974 6.4586 6.5152 6.5372 6.5847 6.6266 6.6676 6.6916 6.7276 6.7557 6.9284 6.9504 6.9818 7.9037 7.9096 8.0740 8.0901 8.2107 8.2149 8.2770 8.2831 9.6950 9.7082 9.7135 9.7400 10.0035 10.0192 10.0242 10.0499 12.0977 12.1037 12.1114 12.1386 12.2273 12.2540 12.2571 12.2805 13.0915 13.1488 13.1539 13.3456 13.4272 13.5088 13.5223 13.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 8649 PWs) bands (ev): -58.1957 -58.1957 -58.1900 -58.1900 -58.1875 -58.1875 -58.1875 -58.1875 -31.1371 -31.1310 -31.1289 -31.1287 -31.1276 -31.1215 -31.1194 -31.1192 -22.5799 -22.5729 -22.5714 -22.5712 -22.5288 -22.5220 -22.5204 -22.5202 -22.4611 -22.4549 -22.4530 -22.4529 -22.4434 -22.4372 -22.4353 -22.4352 -3.0279 -3.0175 -3.0175 -3.0055 -2.8492 -2.8389 -2.8389 -2.8267 -2.6498 -2.6418 -2.6393 -2.6393 -2.6312 -2.6312 -2.6271 -2.6191 4.5715 4.5762 4.5893 4.6014 4.6019 4.6095 4.6152 4.6559 4.6678 4.6838 4.6915 4.7428 4.8228 4.8465 4.8552 4.8581 5.3360 5.3643 5.3842 5.4035 5.5355 5.5404 5.5641 5.5971 5.9449 6.0013 6.0050 6.0306 6.0987 6.1057 6.1520 6.1838 6.5241 6.5583 6.6861 6.7881 6.9366 6.9382 6.9892 7.0034 7.8875 7.8882 7.9113 7.9408 7.9459 7.9637 8.0268 8.0577 10.0605 10.0725 10.0785 10.0848 10.4546 10.4697 10.4749 10.4844 11.5604 11.5626 11.5692 11.5805 11.5914 11.5960 11.5965 11.6008 13.2445 13.3671 13.4161 13.4193 13.5738 13.5982 13.6248 13.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0451 ( 8673 PWs) bands (ev): -58.1957 -58.1957 -58.1900 -58.1900 -58.1875 -58.1875 -58.1875 -58.1875 -31.1372 -31.1310 -31.1289 -31.1289 -31.1277 -31.1216 -31.1194 -31.1194 -22.5799 -22.5730 -22.5714 -22.5714 -22.5289 -22.5220 -22.5203 -22.5203 -22.4612 -22.4550 -22.4530 -22.4530 -22.4435 -22.4373 -22.4353 -22.4353 -3.0279 -3.0175 -3.0175 -3.0055 -2.8492 -2.8389 -2.8389 -2.8267 -2.6498 -2.6418 -2.6393 -2.6393 -2.6312 -2.6312 -2.6271 -2.6191 4.5767 4.5771 4.5906 4.5947 4.6048 4.6158 4.6173 4.6469 4.6663 4.6790 4.6829 4.7541 4.8036 4.8571 4.8610 4.8638 5.3441 5.3651 5.3707 5.4225 5.5264 5.5276 5.5448 5.6170 5.9352 5.9972 6.0260 6.0344 6.0872 6.1181 6.1502 6.1675 6.5753 6.5884 6.6883 6.7152 6.8526 6.9368 7.0180 7.0623 7.8866 7.8939 7.9060 7.9459 7.9464 7.9583 8.0260 8.0565 10.0632 10.0729 10.0756 10.0850 10.4589 10.4693 10.4706 10.4838 11.5591 11.5613 11.5766 11.5805 11.5881 11.5889 11.5988 11.6040 13.2973 13.3833 13.4519 13.4547 13.4595 13.5536 13.5635 13.6860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.6039 ev ! total energy = -729.67673017 Ry Harris-Foulkes estimate = -729.67673018 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -270.70254920 Ry hartree contribution = 172.05175968 Ry xc contribution = -215.57784891 Ry ewald contribution = -415.44766347 Ry smearing contrib. (-TS) = -0.00042827 Ry convergence has been achieved in 17 iterations Writing output data file TaSe2.save init_run : 9.89s CPU 5.20s WALL ( 1 calls) electrons : 385.58s CPU 242.46s WALL ( 1 calls) Called by init_run: wfcinit : 8.96s CPU 4.64s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 319.24s CPU 206.96s WALL ( 18 calls) sum_band : 61.30s CPU 32.73s WALL ( 18 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.17s CPU 0.09s WALL ( 18 calls) newd : 4.38s CPU 2.38s WALL ( 18 calls) mix_rho : 0.21s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.34s WALL ( 888 calls) cegterg : 313.26s CPU 203.82s WALL ( 432 calls) Called by sum_band: sum_band:bec : 8.46s CPU 4.28s WALL ( 432 calls) addusdens : 1.23s CPU 0.78s WALL ( 18 calls) Called by *egterg: h_psi : 207.88s CPU 123.48s WALL ( 1886 calls) s_psi : 13.72s CPU 8.06s WALL ( 1886 calls) g_psi : 0.19s CPU 0.11s WALL ( 1430 calls) cdiaghg : 66.78s CPU 54.54s WALL ( 1838 calls) cegterg:over : 11.09s CPU 8.12s WALL ( 1430 calls) cegterg:upda : 8.20s CPU 5.31s WALL ( 1430 calls) cegterg:last : 2.14s CPU 1.91s WALL ( 432 calls) cdiaghg:chol : 3.00s CPU 2.47s WALL ( 1838 calls) cdiaghg:inve : 2.10s CPU 1.72s WALL ( 1838 calls) cdiaghg:para : 4.02s CPU 3.61s WALL ( 3676 calls) Called by h_psi: h_psi:vloc : 177.74s CPU 105.72s WALL ( 1886 calls) h_psi:vnl : 29.79s CPU 17.55s WALL ( 1886 calls) add_vuspsi : 15.95s CPU 9.23s WALL ( 1886 calls) General routines calbec : 20.56s CPU 11.80s WALL ( 2318 calls) fft : 0.94s CPU 0.49s WALL ( 552 calls) ffts : 0.12s CPU 0.06s WALL ( 144 calls) fftw : 213.34s CPU 124.75s WALL ( 627104 calls) interpolate : 0.26s CPU 0.13s WALL ( 144 calls) Parallel routines fft_scatter : 154.60s CPU 89.74s WALL ( 627800 calls) PWSCF : 6m42.82s CPU 4m17.24s WALL This run was terminated on: 23:33:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=