Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:56:50 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 1760 941 146 Max 11 8 3 1811 983 177 Sum 769 511 151 128327 69521 11493 bravais-lattice index = 14 lattice parameter (alat) = 6.4931 a.u. unit-cell volume = 1761.6446 (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)= 6.493098 celldm(2)= 1.000000 celldm(3)= 7.430733 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 7.430733 ) 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 0.134576 ) 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 ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -3.7153667 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 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 0.0448587), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0448587), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0448587), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0448587), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0448587), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0448587), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0448587), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0448587), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0448587), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0448587), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0448587), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0448587), 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: 128327 G-vectors FFT dimensions: ( 36, 36, 256) Smooth grid: 69521 G-vectors FFT dimensions: ( 27, 27, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 204, 120) NL pseudopotentials 0.39 Mb ( 102, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1762) G-vector shells 0.01 Mb ( 886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 204, 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 7.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.2 total cpu time spent up to now is 28.9 secs total energy = -729.27928190 Ry Harris-Foulkes estimate = -729.57838818 Ry estimated scf accuracy < 0.44691962 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 4.0 total cpu time spent up to now is 46.8 secs total energy = -727.67059236 Ry Harris-Foulkes estimate = -730.60254579 Ry estimated scf accuracy < 31.03296796 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 6.0 total cpu time spent up to now is 66.2 secs total energy = -729.33010442 Ry Harris-Foulkes estimate = -729.60374018 Ry estimated scf accuracy < 2.20395615 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 4.8 total cpu time spent up to now is 80.9 secs total energy = -729.38078070 Ry Harris-Foulkes estimate = -729.57265474 Ry estimated scf accuracy < 1.56729335 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.4 total cpu time spent up to now is 92.4 secs total energy = -729.44553702 Ry Harris-Foulkes estimate = -729.50025027 Ry estimated scf accuracy < 0.39190885 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 1.8 total cpu time spent up to now is 103.1 secs total energy = -729.47034072 Ry Harris-Foulkes estimate = -729.47507559 Ry estimated scf accuracy < 0.03037971 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 4.1 total cpu time spent up to now is 116.6 secs total energy = -729.47278666 Ry Harris-Foulkes estimate = -729.47490960 Ry estimated scf accuracy < 0.02054079 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 1.5 total cpu time spent up to now is 127.2 secs total energy = -729.47308517 Ry Harris-Foulkes estimate = -729.47355390 Ry estimated scf accuracy < 0.00647958 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 2.2 total cpu time spent up to now is 138.2 secs total energy = -729.47340084 Ry Harris-Foulkes estimate = -729.47344694 Ry estimated scf accuracy < 0.00051906 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 4.9 total cpu time spent up to now is 152.1 secs total energy = -729.47345814 Ry Harris-Foulkes estimate = -729.47348548 Ry estimated scf accuracy < 0.00058246 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 162.4 secs total energy = -729.47346217 Ry Harris-Foulkes estimate = -729.47346894 Ry estimated scf accuracy < 0.00004960 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.5 total cpu time spent up to now is 174.0 secs total energy = -729.47346619 Ry Harris-Foulkes estimate = -729.47346661 Ry estimated scf accuracy < 0.00000292 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 186.8 secs total energy = -729.47346651 Ry Harris-Foulkes estimate = -729.47346667 Ry estimated scf accuracy < 0.00000062 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 2.7 total cpu time spent up to now is 198.8 secs total energy = -729.47346657 Ry Harris-Foulkes estimate = -729.47346660 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 3.1 total cpu time spent up to now is 212.6 secs total energy = -729.47346658 Ry Harris-Foulkes estimate = -729.47346661 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 2.7 total cpu time spent up to now is 224.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -58.3327 -58.3327 -58.3326 -58.3326 -58.1915 -58.1915 -58.1914 -58.1914 -31.1793 -31.1793 -31.1792 -31.1792 -31.0966 -31.0966 -31.0965 -31.0965 -22.4895 -22.4895 -22.4894 -22.4894 -22.4758 -22.4758 -22.4758 -22.4758 -22.4055 -22.4055 -22.4054 -22.4054 -22.3789 -22.3789 -22.3788 -22.3788 -5.2133 -5.2133 -5.2050 -5.2050 -4.6375 -4.6375 -4.6119 -4.6119 -3.4324 -3.4324 -3.3302 -3.3302 -3.0798 -3.0798 -2.9891 -2.9891 3.2825 3.2825 3.6250 3.6250 3.9140 3.9140 4.4462 4.4462 6.1111 6.1111 6.1158 6.1158 6.2043 6.2043 6.2043 6.2043 6.6851 6.6851 7.2903 7.2903 7.4674 7.4674 7.4746 7.4746 7.4747 7.4747 7.5079 7.5079 8.0868 8.0868 8.6334 8.6334 9.0780 9.0780 9.0962 9.0962 9.1846 9.1846 9.2106 9.2106 9.2875 9.2875 9.2886 9.2886 9.3695 9.3695 9.3707 9.3707 10.7086 10.7086 10.7921 10.7921 11.5052 11.5052 11.5084 11.5084 11.9237 11.9237 11.9323 11.9323 12.0939 12.0939 12.0961 12.0961 12.3178 12.3178 12.3242 12.3242 12.4845 12.4845 12.4901 12.4901 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 0.0000 0.0449 ( 8622 PWs) bands (ev): -58.3327 -58.3327 -58.3326 -58.3326 -58.1915 -58.1915 -58.1915 -58.1915 -31.1793 -31.1793 -31.1793 -31.1793 -31.0966 -31.0966 -31.0966 -31.0966 -22.4896 -22.4896 -22.4895 -22.4895 -22.4759 -22.4759 -22.4758 -22.4758 -22.4055 -22.4055 -22.4054 -22.4054 -22.3789 -22.3789 -22.3788 -22.3788 -5.2113 -5.2113 -5.2072 -5.2072 -4.6312 -4.6312 -4.6183 -4.6183 -3.4109 -3.4109 -3.3611 -3.3611 -3.0517 -3.0517 -3.0076 -3.0076 3.3367 3.3367 3.4855 3.4855 4.0954 4.0954 4.3383 4.3383 6.1130 6.1130 6.1152 6.1152 6.2043 6.2043 6.2043 6.2043 6.8159 6.8159 7.1102 7.1102 7.4691 7.4691 7.4746 7.4746 7.4746 7.4746 7.4791 7.4791 8.2774 8.2774 8.5335 8.5335 9.0815 9.0815 9.0905 9.0905 9.1882 9.1882 9.2003 9.2003 9.2878 9.2878 9.2883 9.2883 9.3698 9.3698 9.3704 9.3704 10.7320 10.7320 10.7735 10.7735 11.5060 11.5060 11.5076 11.5076 11.9259 11.9259 11.9302 11.9302 12.0944 12.0944 12.0955 12.0955 12.3194 12.3194 12.3226 12.3226 12.4859 12.4859 12.4887 12.4887 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 ( 8620 PWs) bands (ev): -58.3316 -58.3316 -58.3316 -58.3316 -58.1903 -58.1903 -58.1903 -58.1903 -31.1850 -31.1850 -31.1827 -31.1827 -31.1049 -31.1049 -31.0988 -31.0988 -22.4977 -22.4977 -22.4933 -22.4933 -22.4878 -22.4877 -22.4675 -22.4675 -22.4258 -22.4258 -22.4243 -22.4242 -22.4035 -22.4034 -22.3996 -22.3995 -5.1061 -5.0996 -5.0338 -5.0257 -4.5141 -4.4931 -4.4756 -4.4502 -3.3378 -3.3212 -3.2411 -3.2301 -3.0013 -2.9999 -2.9202 -2.9156 3.4748 3.4944 3.8000 3.8186 4.1060 4.1095 4.6397 4.6412 5.6550 5.6662 5.6973 5.7118 6.2066 6.2070 6.2290 6.2342 6.5608 6.5983 6.7716 6.8319 7.0298 7.2001 7.3840 7.4527 7.4992 7.5248 7.5427 7.6128 7.9741 8.1101 8.3985 8.5357 8.6518 8.7217 8.7563 8.7901 8.8385 8.8874 8.9008 8.9330 9.0050 9.0341 9.0670 9.0881 9.1131 9.1343 9.1778 9.1870 10.3800 10.3828 10.4213 10.4475 10.9586 11.0034 11.1353 11.1765 11.6713 11.7729 11.7785 11.9328 11.9669 12.0083 12.0246 12.0379 12.1599 12.1940 12.2449 12.3216 12.3846 12.3917 12.4525 12.4647 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 0.0449 ( 8624 PWs) bands (ev): -58.3316 -58.3316 -58.3316 -58.3316 -58.1903 -58.1903 -58.1903 -58.1903 -31.1850 -31.1850 -31.1827 -31.1827 -31.1049 -31.1049 -31.0989 -31.0988 -22.4977 -22.4977 -22.4933 -22.4933 -22.4878 -22.4877 -22.4675 -22.4675 -22.4258 -22.4258 -22.4243 -22.4243 -22.4035 -22.4035 -22.3996 -22.3996 -5.1045 -5.1013 -5.0319 -5.0278 -4.5089 -4.4984 -4.4693 -4.4566 -3.3174 -3.3020 -3.2702 -3.2576 -2.9763 -2.9739 -2.9368 -2.9329 3.5269 3.5459 3.6695 3.6873 4.2814 4.2852 4.5269 4.5289 5.6752 5.6776 5.6923 5.7022 6.2068 6.2070 6.2311 6.2334 6.6253 6.6809 6.7313 6.7986 7.0691 7.2319 7.2473 7.3877 7.5019 7.5255 7.5258 7.5295 8.1360 8.2777 8.3305 8.4757 8.6628 8.6970 8.7619 8.7763 8.8527 8.8793 8.9042 8.9184 9.0116 9.0257 9.0707 9.0808 9.1164 9.1263 9.1796 9.1840 10.3808 10.3822 10.4286 10.4416 10.9679 10.9900 11.1439 11.1643 11.7005 11.7537 11.8203 11.9041 11.9739 12.0020 12.0122 12.0203 12.1688 12.1857 12.2752 12.3109 12.3847 12.3881 12.4556 12.4618 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 ( 8680 PWs) bands (ev): -58.3291 -58.3291 -58.3291 -58.3291 -58.1874 -58.1874 -58.1874 -58.1874 -31.1974 -31.1973 -31.1939 -31.1939 -31.1201 -31.1200 -31.1108 -31.1108 -22.5332 -22.5331 -22.5251 -22.5250 -22.5060 -22.5059 -22.4844 -22.4843 -22.4626 -22.4626 -22.4564 -22.4563 -22.4490 -22.4490 -22.4334 -22.4334 -4.7580 -4.7544 -4.6341 -4.6288 -4.1452 -4.1325 -4.0780 -4.0600 -3.0562 -3.0241 -2.9839 -2.9593 -2.7839 -2.7798 -2.7217 -2.7217 3.9713 3.9847 4.2139 4.2163 4.5180 4.5285 4.8274 4.8351 4.8919 4.9768 5.1653 5.2223 5.7315 5.7362 5.7657 5.7871 6.2635 6.2640 6.3081 6.3091 6.6489 6.7794 7.0737 7.1268 7.3531 7.3883 7.3966 7.4236 7.4605 7.4823 7.5218 7.5267 7.9074 8.0166 8.0596 8.1433 8.2153 8.2931 8.5182 8.5403 8.7942 8.7990 8.8601 8.8718 8.9142 8.9448 8.9864 9.0062 9.6658 9.7048 9.7337 9.7602 10.1187 10.1864 10.2443 10.3348 11.3567 11.5812 11.6493 11.8369 11.8573 11.8787 11.9172 11.9711 12.0005 12.0644 12.0839 12.2616 12.2893 12.3100 12.3854 12.4223 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 0.9740 0.6807 0.2027 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8686 PWs) bands (ev): -58.3291 -58.3291 -58.3291 -58.3291 -58.1874 -58.1874 -58.1874 -58.1874 -31.1974 -31.1974 -31.1939 -31.1939 -31.1201 -31.1200 -31.1108 -31.1108 -22.5331 -22.5331 -22.5251 -22.5250 -22.5059 -22.5059 -22.4843 -22.4843 -22.4626 -22.4626 -22.4564 -22.4564 -22.4490 -22.4490 -22.4334 -22.4334 -4.7571 -4.7553 -4.6328 -4.6301 -4.1421 -4.1357 -4.0735 -4.0646 -3.0407 -3.0104 -3.0053 -2.9787 -2.7650 -2.7621 -2.7346 -2.7337 4.0129 4.0246 4.1235 4.1303 4.6224 4.6341 4.7648 4.7660 4.9582 5.0386 5.0862 5.1543 5.7445 5.7546 5.7604 5.7786 6.2636 6.2639 6.3085 6.3089 6.7463 6.8629 6.9513 7.0347 7.3869 7.3906 7.3948 7.4157 7.4770 7.4930 7.5061 7.5153 7.9298 7.9919 8.0374 8.0917 8.3302 8.3823 8.4671 8.4967 8.7950 8.7974 8.8626 8.8684 8.9208 8.9361 8.9903 9.0001 9.6754 9.6949 9.7403 9.7535 10.1329 10.1665 10.2628 10.3075 11.4208 11.5584 11.6418 11.7778 11.8809 11.8909 11.8941 11.9479 12.0186 12.0492 12.1580 12.2388 12.2897 12.3025 12.3950 12.4135 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 0.9488 0.8151 0.1359 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8694 PWs) bands (ev): -58.3261 -58.3261 -58.3261 -58.3261 -58.1841 -58.1841 -58.1841 -58.1841 -31.2105 -31.2105 -31.2075 -31.2074 -31.1349 -31.1348 -31.1268 -31.1267 -22.5909 -22.5908 -22.5757 -22.5756 -22.5628 -22.5627 -22.5583 -22.5582 -22.4702 -22.4702 -22.4685 -22.4684 -22.4526 -22.4525 -22.4488 -22.4487 -4.3158 -4.3148 -4.1900 -4.1885 -3.6622 -3.6581 -3.5904 -3.5842 -2.6627 -2.6279 -2.6273 -2.5958 -2.4944 -2.4803 -2.4628 -2.4506 3.7976 3.8032 3.8175 3.8265 4.4602 4.4724 4.5233 4.5274 4.9942 5.0712 5.0746 5.1361 5.2955 5.3464 5.5754 5.6147 6.0920 6.0963 6.1245 6.1610 6.2162 6.2228 6.2452 6.2551 6.4052 6.4094 6.4708 6.4890 7.1784 7.1804 7.1997 7.2020 7.5199 7.5355 7.8363 7.8434 7.9889 7.9936 8.2622 8.2724 8.8001 8.8262 8.8416 8.8707 8.9697 8.9917 9.0204 9.0496 9.2139 9.2487 9.2495 9.2800 9.5484 9.5847 9.6228 9.6791 11.6165 11.7577 11.9016 12.0099 12.0168 12.0206 12.0561 12.0868 12.1783 12.2242 12.3323 12.3984 12.4268 12.4663 12.5295 12.5518 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 0.9999 0.9989 0.9337 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8713 PWs) bands (ev): -58.3261 -58.3261 -58.3261 -58.3261 -58.1841 -58.1841 -58.1841 -58.1841 -31.2106 -31.2105 -31.2075 -31.2075 -31.1349 -31.1349 -31.1268 -31.1268 -22.5909 -22.5909 -22.5757 -22.5757 -22.5628 -22.5628 -22.5583 -22.5582 -22.4703 -22.4702 -22.4685 -22.4685 -22.4526 -22.4526 -22.4488 -22.4488 -4.3155 -4.3151 -4.1897 -4.1889 -3.6612 -3.6591 -3.5888 -3.5858 -2.6550 -2.6375 -2.6209 -2.6051 -2.4851 -2.4715 -2.4696 -2.4570 3.8025 3.8088 3.8125 3.8205 4.4746 4.4855 4.5060 4.5129 5.0090 5.0449 5.0845 5.1127 5.3652 5.4146 5.5000 5.5438 6.1159 6.1267 6.1274 6.1572 6.2178 6.2215 6.2470 6.2525 6.4192 6.4229 6.4510 6.4662 7.1790 7.1800 7.2004 7.2015 7.5723 7.5855 7.7095 7.7183 8.1052 8.1116 8.2208 8.2297 8.8060 8.8189 8.8478 8.8621 8.9759 8.9868 9.0292 9.0436 9.2229 9.2404 9.2574 9.2727 9.5566 9.5747 9.6356 9.6638 11.6483 11.7176 11.9335 12.0024 12.0127 12.0220 12.0419 12.0735 12.1902 12.2130 12.3668 12.3990 12.4249 12.4459 12.5349 12.5461 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 0.9971 0.9776 0.0000 0.0000 0.0000 0.0000 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 ( 8706 PWs) bands (ev): -58.3242 -58.3242 -58.3242 -58.3242 -58.1819 -58.1819 -58.1819 -58.1819 -31.2184 -31.2184 -31.2172 -31.2172 -31.1425 -31.1425 -31.1393 -31.1393 -22.6264 -22.6264 -22.6150 -22.6149 -22.6107 -22.6107 -22.6062 -22.6062 -22.4709 -22.4709 -22.4708 -22.4708 -22.4527 -22.4527 -22.4526 -22.4526 -3.9834 -3.9833 -3.9287 -3.9286 -3.2883 -3.2877 -3.2548 -3.2540 -2.3452 -2.3327 -2.3304 -2.3175 -2.2552 -2.2451 -2.2430 -2.2324 3.3401 3.3479 3.3541 3.3638 3.9112 3.9202 3.9218 3.9289 5.0471 5.0520 5.0751 5.0825 5.2426 5.2493 5.4054 5.4091 5.6310 5.6640 5.8250 5.8503 6.1067 6.1130 6.1371 6.1397 6.1762 6.1809 6.2038 6.2090 6.9813 6.9844 6.9894 6.9917 7.4499 7.4535 7.7583 7.7596 7.9011 7.9061 8.1880 8.1923 8.8308 8.8394 8.8756 8.8872 9.0633 9.0889 9.1069 9.1432 9.2392 9.2517 9.2849 9.2869 9.5131 9.5349 9.5437 9.5600 12.1090 12.1322 12.3612 12.3719 12.4578 12.4827 12.4919 12.4998 12.5744 12.5884 12.6991 12.7095 12.8324 12.8732 12.8878 12.9137 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 0.0449 ( 8708 PWs) bands (ev): -58.3242 -58.3242 -58.3242 -58.3242 -58.1819 -58.1819 -58.1819 -58.1819 -31.2184 -31.2183 -31.2172 -31.2171 -31.1425 -31.1425 -31.1393 -31.1393 -22.6264 -22.6264 -22.6150 -22.6149 -22.6107 -22.6107 -22.6062 -22.6062 -22.4709 -22.4709 -22.4708 -22.4708 -22.4528 -22.4527 -22.4526 -22.4526 -3.9833 -3.9833 -3.9287 -3.9287 -3.2882 -3.2878 -3.2546 -3.2542 -2.3424 -2.3362 -2.3275 -2.3211 -2.2518 -2.2457 -2.2415 -2.2352 3.3435 3.3505 3.3518 3.3598 3.9135 3.9180 3.9236 3.9272 5.0548 5.0593 5.0689 5.0744 5.2741 5.2763 5.3489 5.3524 5.6953 5.7253 5.7865 5.8136 6.1169 6.1224 6.1320 6.1355 6.1805 6.1859 6.1943 6.2000 6.9822 6.9837 6.9900 6.9912 7.5010 7.5049 7.6337 7.6374 8.0220 8.0230 8.1434 8.1461 8.8406 8.8495 8.8627 8.8730 9.0754 9.0968 9.1052 9.1320 9.2504 9.2594 9.2731 9.2769 9.5192 9.5300 9.5483 9.5564 12.1147 12.1263 12.3642 12.3695 12.4665 12.4855 12.4873 12.4901 12.5778 12.5848 12.7036 12.7084 12.8504 12.8762 12.8835 12.8908 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 ( 8655 PWs) bands (ev): -58.3298 -58.3298 -58.3298 -58.3298 -58.1883 -58.1883 -58.1883 -58.1883 -31.1938 -31.1937 -31.1904 -31.1903 -31.1158 -31.1158 -31.1068 -31.1068 -22.5182 -22.5181 -22.5133 -22.5133 -22.4951 -22.4950 -22.4706 -22.4705 -22.4570 -22.4570 -22.4502 -22.4502 -22.4435 -22.4435 -22.4269 -22.4269 -4.8686 -4.8643 -4.7531 -4.7468 -4.2625 -4.2475 -4.2002 -4.1797 -3.1469 -3.1183 -3.0662 -3.0452 -2.8520 -2.8502 -2.7850 -2.7825 3.8402 3.8651 4.1271 4.1493 4.4350 4.4411 4.9272 4.9686 5.0701 5.1059 5.1456 5.1660 6.0131 6.0411 6.0909 6.0989 6.1546 6.1584 6.2744 6.2777 6.7656 6.9134 7.1700 7.2209 7.3915 7.3950 7.4653 7.5278 7.7682 7.8902 7.9409 7.9979 8.0998 8.1161 8.2093 8.2237 8.2783 8.3021 8.4505 8.4969 8.7821 8.7953 8.8458 8.8628 9.0222 9.0303 9.0582 9.0651 9.8761 9.8861 10.0123 10.0148 10.3242 10.3853 10.5203 10.6035 11.3541 11.4931 11.6355 11.7101 11.8615 11.8767 11.8930 11.9929 12.0026 12.0583 12.1572 12.2283 12.2524 12.2600 12.4141 12.4456 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 0.0449 ( 8659 PWs) bands (ev): -58.3298 -58.3298 -58.3298 -58.3298 -58.1883 -58.1883 -58.1883 -58.1883 -31.1938 -31.1937 -31.1904 -31.1903 -31.1158 -31.1158 -31.1068 -31.1068 -22.5182 -22.5181 -22.5133 -22.5133 -22.4951 -22.4950 -22.4706 -22.4705 -22.4570 -22.4570 -22.4503 -22.4502 -22.4435 -22.4435 -22.4270 -22.4269 -4.8675 -4.8654 -4.7516 -4.7484 -4.2587 -4.2512 -4.1951 -4.1849 -3.1297 -3.1029 -3.0902 -3.0671 -2.8307 -2.8302 -2.7984 -2.7968 3.8868 3.9107 4.0147 4.0364 4.5899 4.5990 4.8165 4.8389 5.0930 5.1038 5.1575 5.1655 6.0368 6.0557 6.0846 6.0930 6.1549 6.1570 6.2755 6.2771 6.8578 6.9900 7.0643 7.1536 7.3939 7.4005 7.4189 7.4508 7.8507 7.9219 7.9500 7.9899 8.1047 8.1130 8.2134 8.2204 8.3368 8.3387 8.4184 8.4520 8.7832 8.7894 8.8516 8.8599 9.0193 9.0232 9.0598 9.0630 9.8785 9.8835 10.0130 10.0142 10.3402 10.3724 10.5289 10.5715 11.4207 11.5269 11.5857 11.6636 11.8617 11.8645 11.9254 11.9665 12.0139 12.0483 12.1911 12.2233 12.2510 12.2541 12.4211 12.4370 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 ( 8681 PWs) bands (ev): -58.3271 -58.3271 -58.3271 -58.3271 -58.1852 -58.1852 -58.1852 -58.1852 -31.2066 -31.2066 -31.2026 -31.2026 -31.1308 -31.1307 -31.1207 -31.1207 -22.5668 -22.5667 -22.5533 -22.5533 -22.5366 -22.5366 -22.5255 -22.5255 -22.4750 -22.4750 -22.4713 -22.4713 -22.4586 -22.4586 -22.4513 -22.4513 -4.4724 -4.4708 -4.3271 -4.3246 -3.8333 -3.8270 -3.7530 -3.7433 -2.8026 -2.7663 -2.7532 -2.7225 -2.5955 -2.5846 -2.5532 -2.5455 4.1457 4.1582 4.2154 4.2324 4.5439 4.5747 4.6926 4.7092 5.0257 5.0716 5.2016 5.2424 5.2658 5.2950 5.5213 5.5407 5.9522 5.9563 6.0529 6.0631 6.3844 6.4415 6.5612 6.5792 6.6638 6.6960 6.8401 6.9133 7.1093 7.1349 7.2417 7.2840 7.6587 7.7665 7.8489 7.9395 8.1386 8.1810 8.2888 8.3663 8.4323 8.4782 8.5230 8.6118 8.6261 8.6990 8.7096 8.7803 9.4703 9.4870 9.6469 9.6637 9.7242 9.7455 9.8885 9.9158 11.3173 11.4892 11.5608 11.6876 11.7962 11.8433 11.9555 11.9758 12.0171 12.1315 12.2604 12.3567 12.3830 12.3955 12.5823 12.6097 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 0.9934 0.9777 0.3398 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8665 PWs) bands (ev): -58.3271 -58.3271 -58.3271 -58.3271 -58.1852 -58.1852 -58.1852 -58.1852 -31.2066 -31.2065 -31.2026 -31.2025 -31.1307 -31.1307 -31.1207 -31.1206 -22.5667 -22.5667 -22.5533 -22.5532 -22.5365 -22.5365 -22.5255 -22.5254 -22.4750 -22.4749 -22.4713 -22.4713 -22.4586 -22.4586 -22.4513 -22.4512 -4.4720 -4.4712 -4.3265 -4.3252 -3.8317 -3.8286 -3.7506 -3.7457 -2.7921 -2.7688 -2.7555 -2.7351 -2.5830 -2.5730 -2.5620 -2.5537 4.1550 4.1632 4.2104 4.2209 4.5691 4.5966 4.6443 4.6659 5.0933 5.1276 5.1732 5.2069 5.3122 5.3493 5.4407 5.4683 5.9540 5.9561 6.0541 6.0590 6.4578 6.4914 6.5421 6.5593 6.6880 6.7317 6.7784 6.8436 7.1270 7.1410 7.2529 7.2746 7.6910 7.7722 7.8037 7.8764 8.1999 8.2434 8.2759 8.3389 8.4378 8.4574 8.5585 8.5999 8.6379 8.6784 8.7228 8.7591 9.4744 9.4827 9.6523 9.6608 9.7295 9.7413 9.8899 9.9039 11.3706 11.4880 11.5350 11.6329 11.8170 11.8375 11.9597 11.9686 12.0548 12.1095 12.2893 12.3384 12.3833 12.3911 12.5890 12.6026 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 0.9902 0.9818 0.2583 0.1275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8683 PWs) bands (ev): -58.3247 -58.3247 -58.3246 -58.3246 -58.1824 -58.1824 -58.1824 -58.1824 -31.2175 -31.2175 -31.2137 -31.2137 -31.1427 -31.1427 -31.1342 -31.1341 -22.6163 -22.6162 -22.5984 -22.5983 -22.5858 -22.5858 -22.5844 -22.5844 -22.4800 -22.4800 -22.4775 -22.4774 -22.4647 -22.4647 -22.4585 -22.4584 -4.0926 -4.0925 -3.9617 -3.9614 -3.4001 -3.3991 -3.3259 -3.3244 -2.4298 -2.4149 -2.3989 -2.3850 -2.3177 -2.3045 -2.2991 -2.2864 3.6296 3.6385 3.6817 3.6906 4.2428 4.2589 4.2776 4.2921 5.1471 5.1765 5.2107 5.2400 5.2977 5.3188 5.4945 5.4987 5.6093 5.6229 5.7762 5.8053 5.8617 5.8945 5.9340 5.9703 6.3171 6.3739 6.4612 6.5341 6.7694 6.7824 6.9264 6.9550 7.5083 7.6306 7.7628 7.8162 7.9147 7.9478 8.0091 8.0611 8.1430 8.1554 8.2869 8.3171 8.4113 8.4345 8.5317 8.6793 9.3588 9.4205 9.4932 9.5568 9.6472 9.6593 9.7583 9.7843 11.6956 11.8204 11.9041 12.0364 12.1292 12.2282 12.3000 12.3744 12.4222 12.4709 12.5738 12.5967 12.8191 12.8323 12.9603 12.9703 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 0.9933 0.9837 0.0402 0.0062 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8703 PWs) bands (ev): -58.3247 -58.3247 -58.3247 -58.3247 -58.1824 -58.1824 -58.1824 -58.1824 -31.2176 -31.2175 -31.2138 -31.2137 -31.1428 -31.1428 -31.1342 -31.1342 -22.6163 -22.6163 -22.5984 -22.5984 -22.5858 -22.5858 -22.5845 -22.5844 -22.4801 -22.4801 -22.4775 -22.4775 -22.4648 -22.4648 -22.4585 -22.4585 -4.0926 -4.0925 -3.9616 -3.9615 -3.3998 -3.3993 -3.3255 -3.3248 -2.4261 -2.4185 -2.3964 -2.3893 -2.3133 -2.3060 -2.2968 -2.2898 3.6318 3.6363 3.6839 3.6883 4.2469 4.2551 4.2808 4.2882 5.1551 5.1738 5.1990 5.2169 5.3471 5.3624 5.4385 5.4453 5.6566 5.6721 5.7335 5.7579 5.8848 5.9135 5.9346 5.9611 6.3421 6.3778 6.4620 6.5056 6.7742 6.7807 6.9340 6.9483 7.5546 7.6626 7.6719 7.7473 7.9543 7.9899 8.0324 8.0655 8.1178 8.1335 8.2947 8.3121 8.4400 8.4775 8.5257 8.6262 9.3729 9.4026 9.5088 9.5387 9.6570 9.6649 9.7618 9.7758 11.7223 11.7834 11.9317 11.9962 12.1580 12.2056 12.3335 12.3672 12.4295 12.4550 12.5782 12.5894 12.8226 12.8292 12.9638 12.9688 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 0.9863 0.9756 0.0313 0.0114 0.0000 0.0000 0.0000 0.0000 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 ( 8718 PWs) bands (ev): -58.3237 -58.3237 -58.3237 -58.3237 -58.1814 -58.1814 -58.1813 -58.1813 -31.2218 -31.2218 -31.2183 -31.2183 -31.1472 -31.1471 -31.1400 -31.1400 -22.6365 -22.6365 -22.6172 -22.6172 -22.6099 -22.6099 -22.6037 -22.6037 -22.4818 -22.4818 -22.4785 -22.4785 -22.4675 -22.4675 -22.4596 -22.4595 -3.9298 -3.9297 -3.8267 -3.8267 -3.2062 -3.2062 -3.1515 -3.1514 -2.2566 -2.2552 -2.2385 -2.2373 -2.1809 -2.1782 -2.1691 -2.1665 3.3950 3.4040 3.4755 3.4838 3.9441 3.9477 4.0014 4.0022 4.9775 4.9908 5.0223 5.0268 5.1670 5.1900 5.2980 5.3061 5.6757 5.6930 5.7447 5.7757 5.8405 5.8574 5.8763 5.8924 6.3103 6.3477 6.4352 6.4382 6.6852 6.6939 6.8486 6.8638 7.4973 7.5758 7.7252 7.7867 7.8033 7.8181 7.8814 7.9667 8.0098 8.1074 8.2096 8.2734 8.3465 8.3779 8.4607 8.6458 9.4674 9.5355 9.5727 9.5824 9.8202 9.8250 9.8487 9.8800 12.0725 12.0830 12.2409 12.2450 12.4786 12.4814 12.6033 12.6209 12.6640 12.6647 12.8797 12.8877 12.9323 12.9611 13.1324 13.1579 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 0.0004 0.0003 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 k = 0.1111 0.5774 0.0449 ( 8706 PWs) bands (ev): -58.3237 -58.3237 -58.3237 -58.3237 -58.1814 -58.1813 -58.1813 -58.1813 -31.2218 -31.2218 -31.2183 -31.2183 -31.1471 -31.1471 -31.1400 -31.1400 -22.6364 -22.6364 -22.6172 -22.6172 -22.6099 -22.6099 -22.6036 -22.6036 -22.4818 -22.4818 -22.4785 -22.4785 -22.4675 -22.4675 -22.4596 -22.4596 -3.9297 -3.9297 -3.8267 -3.8267 -3.2062 -3.2062 -3.1515 -3.1515 -2.2557 -2.2550 -2.2391 -2.2385 -2.1791 -2.1775 -2.1695 -2.1679 3.3974 3.4019 3.4774 3.4816 3.9450 3.9468 4.0015 4.0019 4.9820 4.9891 5.0226 5.0240 5.1927 5.2081 5.2661 5.2744 5.7010 5.7202 5.7362 5.7632 5.8406 5.8495 5.8793 5.8878 6.3192 6.3380 6.4341 6.4358 6.6881 6.6925 6.8527 6.8604 7.5395 7.5978 7.6549 7.6632 7.8506 7.8703 7.9358 7.9651 8.0168 8.0633 8.2237 8.2618 8.3680 8.4090 8.4707 8.5866 9.4902 9.5240 9.5745 9.5795 9.8215 9.8240 9.8554 9.8713 12.0751 12.0804 12.2418 12.2439 12.4797 12.4811 12.6102 12.6196 12.6613 12.6622 12.8738 12.8754 12.9497 12.9617 13.1361 13.1479 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 0.0004 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 k = 0.2222 0.3849-0.0000 ( 8689 PWs) bands (ev): -58.3248 -58.3248 -58.3248 -58.3248 -58.1826 -58.1826 -58.1826 -58.1826 -31.2173 -31.2172 -31.2123 -31.2122 -31.1431 -31.1430 -31.1319 -31.1318 -22.6071 -22.6070 -22.5883 -22.5883 -22.5687 -22.5687 -22.5658 -22.5657 -22.4895 -22.4894 -22.4871 -22.4870 -22.4752 -22.4751 -22.4695 -22.4694 -4.1389 -4.1387 -3.9729 -3.9725 -3.4474 -3.4462 -3.3552 -3.3532 -2.4636 -2.4473 -2.4261 -2.4118 -2.3406 -2.3266 -2.3195 -2.3071 3.9521 3.9582 4.0005 4.0075 4.5421 4.5572 4.5735 4.5943 5.1287 5.1384 5.1955 5.2011 5.3051 5.3237 5.3526 5.3754 5.5788 5.6673 5.7297 5.7499 5.8204 5.8407 5.9352 6.0130 6.2010 6.3007 6.5052 6.6372 6.8047 6.8620 6.9983 7.0881 7.2673 7.3207 7.3971 7.4333 7.5843 7.5978 7.7842 7.8093 8.0011 8.0784 8.1202 8.1388 8.2423 8.3191 8.4818 8.5030 9.3714 9.3829 9.5449 9.5523 9.6181 9.6265 9.8084 9.8269 11.4801 11.5840 11.6914 11.7979 11.9615 12.0481 12.1862 12.2705 12.4099 12.4219 12.6083 12.6273 12.8791 12.8853 13.0088 13.0177 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 0.9992 0.9985 0.0011 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 0.0449 ( 8690 PWs) bands (ev): -58.3248 -58.3248 -58.3248 -58.3248 -58.1826 -58.1826 -58.1826 -58.1826 -31.2173 -31.2173 -31.2123 -31.2122 -31.1431 -31.1430 -31.1319 -31.1319 -22.6071 -22.6070 -22.5883 -22.5883 -22.5687 -22.5687 -22.5657 -22.5657 -22.4895 -22.4895 -22.4871 -22.4871 -22.4752 -22.4751 -22.4695 -22.4695 -4.1388 -4.1387 -3.9728 -3.9726 -3.4471 -3.4465 -3.3547 -3.3537 -2.4595 -2.4512 -2.4237 -2.4164 -2.3357 -2.3278 -2.3177 -2.3105 3.9536 3.9567 4.0023 4.0058 4.5461 4.5540 4.5779 4.5885 5.1287 5.1334 5.1867 5.1900 5.3233 5.3308 5.3696 5.3806 5.6050 5.6669 5.6955 5.7066 5.8566 5.8627 5.8993 5.9495 6.2862 6.3709 6.4662 6.5651 6.8300 6.8607 7.0197 7.0653 7.2835 7.3107 7.4037 7.4216 7.5904 7.5981 7.7857 7.7977 8.0073 8.0396 8.1204 8.1270 8.3247 8.3684 8.4393 8.4634 9.3748 9.3805 9.5374 9.5407 9.6325 9.6375 9.8095 9.8192 11.5200 11.6098 11.6348 11.7252 12.0276 12.0918 12.1734 12.2361 12.4139 12.4195 12.6126 12.6221 12.8807 12.8838 13.0108 13.0152 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 0.9977 0.9967 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 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 ( 8686 PWs) bands (ev): -58.3234 -58.3234 -58.3233 -58.3233 -58.1810 -58.1810 -58.1809 -58.1809 -31.2243 -31.2243 -31.2185 -31.2185 -31.1511 -31.1511 -31.1391 -31.1391 -22.6377 -22.6376 -22.6137 -22.6137 -22.5867 -22.5866 -22.5850 -22.5850 -22.5018 -22.5017 -22.4945 -22.4945 -22.4921 -22.4921 -22.4773 -22.4773 -3.9166 -3.9166 -3.7420 -3.7420 -3.1728 -3.1727 -3.0794 -3.0793 -2.2089 -2.2072 -2.1791 -2.1776 -2.1367 -2.1346 -2.1187 -2.1167 3.7765 3.7782 3.8969 3.8992 4.3243 4.3290 4.3954 4.4012 4.8358 4.8480 4.8909 4.8993 5.1457 5.1755 5.2317 5.2484 5.5455 5.5874 5.6513 5.7119 5.7631 5.8163 5.8801 5.9464 6.2067 6.2900 6.3697 6.4303 6.5262 6.5452 6.7083 6.7456 6.9711 6.9869 7.0717 7.1037 7.1408 7.1828 7.3131 7.3695 7.8424 7.8703 7.9814 8.0012 8.0404 8.0604 8.1759 8.2311 9.4737 9.4904 9.7307 9.7436 9.8131 9.8209 10.0820 10.0942 11.6444 11.6571 11.7645 11.7758 12.1140 12.1469 12.2087 12.2376 12.6162 12.6447 12.7659 12.8097 13.0081 13.0172 13.1659 13.1818 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 0.2409 0.1098 0.0007 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8691 PWs) bands (ev): -58.3234 -58.3234 -58.3233 -58.3233 -58.1810 -58.1810 -58.1809 -58.1809 -31.2244 -31.2243 -31.2185 -31.2185 -31.1511 -31.1511 -31.1391 -31.1391 -22.6377 -22.6377 -22.6138 -22.6137 -22.5867 -22.5867 -22.5850 -22.5850 -22.5018 -22.5017 -22.4945 -22.4945 -22.4921 -22.4921 -22.4773 -22.4773 -3.9166 -3.9166 -3.7420 -3.7420 -3.1728 -3.1728 -3.0793 -3.0793 -2.2084 -2.2076 -2.1789 -2.1781 -2.1360 -2.1350 -2.1183 -2.1173 3.7769 3.7778 3.8975 3.8987 4.3255 4.3278 4.3968 4.3997 4.8386 4.8448 4.8923 4.8966 5.1647 5.1890 5.2120 5.2301 5.5676 5.6043 5.6280 5.6731 5.7918 5.8314 5.8820 5.9260 6.2326 6.2770 6.3748 6.4082 6.5329 6.5423 6.7190 6.7383 6.9760 6.9878 7.0830 7.1113 7.1330 7.1644 7.3268 7.3547 7.8611 7.8883 7.9332 7.9595 8.0886 8.1177 8.1566 8.2012 9.4788 9.4872 9.7339 9.7415 9.8156 9.8211 10.0827 10.0889 11.6477 11.6540 11.7671 11.7728 12.1222 12.1387 12.2160 12.2305 12.6271 12.6424 12.7714 12.7941 13.0102 13.0152 13.1694 13.1765 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 0.2009 0.1257 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8733 PWs) bands (ev): -58.3229 -58.3229 -58.3229 -58.3229 -58.1804 -58.1804 -58.1804 -58.1804 -31.2272 -31.2272 -31.2204 -31.2204 -31.1547 -31.1547 -31.1410 -31.1410 -22.6458 -22.6458 -22.6185 -22.6185 -22.5817 -22.5817 -22.5745 -22.5745 -22.5160 -22.5160 -22.5119 -22.5119 -22.5033 -22.5033 -22.4869 -22.4869 -3.8510 -3.8510 -3.6520 -3.6520 -3.0839 -3.0839 -2.9792 -2.9792 -2.1201 -2.1201 -2.0866 -2.0866 -2.0604 -2.0604 -2.0390 -2.0390 4.0289 4.0294 4.1104 4.1104 4.5352 4.5352 4.6386 4.6386 4.6707 4.6707 4.6920 4.7066 4.8473 4.8692 5.0035 5.0035 5.6389 5.6389 5.8499 5.8499 5.8634 5.8783 5.9169 5.9169 6.0387 6.0387 6.1185 6.1554 6.1554 6.1613 6.2596 6.2596 6.7363 6.7701 6.8604 6.8604 6.9603 7.0247 7.0247 7.0357 7.8954 7.8993 7.8993 7.9163 7.9330 7.9330 7.9844 7.9844 9.6318 9.6318 9.9640 9.9643 10.0588 10.0588 10.4120 10.4120 11.2511 11.2511 11.2622 11.2662 11.8216 11.8216 11.8350 11.8401 12.5570 12.5570 12.8053 12.8053 13.0786 13.0786 13.1963 13.2213 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 ( 8703 PWs) bands (ev): -58.3228 -58.3228 -58.3228 -58.3228 -58.1804 -58.1804 -58.1804 -58.1804 -31.2271 -31.2271 -31.2204 -31.2204 -31.1546 -31.1546 -31.1409 -31.1409 -22.6457 -22.6457 -22.6184 -22.6184 -22.5816 -22.5816 -22.5744 -22.5744 -22.5160 -22.5160 -22.5119 -22.5119 -22.5032 -22.5032 -22.4869 -22.4869 -3.8510 -3.8510 -3.6520 -3.6520 -3.0839 -3.0839 -2.9792 -2.9792 -2.1201 -2.1201 -2.0866 -2.0866 -2.0604 -2.0604 -2.0390 -2.0390 4.0290 4.0293 4.1104 4.1104 4.5354 4.5354 4.6412 4.6412 4.6678 4.6678 4.6956 4.7029 4.8526 4.8635 5.0031 5.0031 5.6664 5.6664 5.7873 5.7873 5.8696 5.8774 5.9219 5.9219 6.1003 6.1003 6.1245 6.1461 6.1546 6.1546 6.2267 6.2267 6.7482 6.7658 6.8720 6.8720 6.9769 7.0149 7.0149 7.0152 7.8998 7.8998 7.9010 7.9114 7.9406 7.9406 7.9775 7.9775 9.6319 9.6319 9.9641 9.9643 10.0598 10.0598 10.4103 10.4103 11.2512 11.2512 11.2633 11.2653 11.8219 11.8219 11.8363 11.8388 12.6068 12.6068 12.7375 12.7375 13.0679 13.0679 13.1978 13.2101 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7151 ev ! total energy = -729.47346659 Ry Harris-Foulkes estimate = -729.47346659 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.55510891 Ry hartree contribution = 164.28661182 Ry xc contribution = -215.25067818 Ry ewald contribution = -422.95382519 Ry smearing contrib. (-TS) = -0.00046612 Ry convergence has been achieved in 16 iterations Writing output data file TaSe2.save init_run : 10.28s CPU 5.38s WALL ( 1 calls) electrons : 353.05s CPU 217.51s WALL ( 1 calls) Called by init_run: wfcinit : 9.04s CPU 4.67s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 291.32s CPU 184.48s WALL ( 17 calls) sum_band : 57.11s CPU 30.48s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.18s CPU 0.09s WALL ( 17 calls) newd : 4.14s CPU 2.28s WALL ( 17 calls) mix_rho : 0.17s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.27s WALL ( 840 calls) cegterg : 286.15s CPU 181.81s WALL ( 408 calls) Called by sum_band: sum_band:bec : 7.92s CPU 4.02s WALL ( 408 calls) addusdens : 1.14s CPU 0.76s WALL ( 17 calls) Called by *egterg: h_psi : 196.87s CPU 115.22s WALL ( 1626 calls) s_psi : 12.31s CPU 7.26s WALL ( 1626 calls) g_psi : 0.16s CPU 0.09s WALL ( 1194 calls) cdiaghg : 53.84s CPU 43.15s WALL ( 1578 calls) cegterg:over : 9.77s CPU 7.10s WALL ( 1194 calls) cegterg:upda : 7.76s CPU 4.87s WALL ( 1194 calls) cegterg:last : 1.83s CPU 1.75s WALL ( 408 calls) cdiaghg:chol : 2.41s CPU 1.94s WALL ( 1578 calls) cdiaghg:inve : 1.50s CPU 1.32s WALL ( 1578 calls) cdiaghg:para : 3.21s CPU 2.78s WALL ( 3156 calls) Called by h_psi: h_psi:vloc : 168.98s CPU 99.00s WALL ( 1626 calls) h_psi:vnl : 27.67s CPU 16.10s WALL ( 1626 calls) add_vuspsi : 14.50s CPU 8.32s WALL ( 1626 calls) General routines calbec : 19.58s CPU 11.10s WALL ( 2034 calls) fft : 0.79s CPU 0.43s WALL ( 521 calls) ffts : 0.12s CPU 0.06s WALL ( 136 calls) fftw : 202.22s CPU 116.75s WALL ( 579744 calls) interpolate : 0.26s CPU 0.13s WALL ( 136 calls) Parallel routines fft_scatter : 149.54s CPU 85.28s WALL ( 580401 calls) PWSCF : 6m10.69s CPU 3m51.78s WALL This run was terminated on: 7: 0:41 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=