Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:21 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 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 30 21 6 2868 1731 252 Max 31 22 7 2883 1768 266 Sum 2209 1573 439 206937 126071 18609 bravais-lattice index = 14 lattice parameter (alat) = 10.9188 a.u. unit-cell volume = 2808.4307 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 10.918837 celldm(2)= 1.000000 celldm(3)= 2.491173 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 2.491173 ) 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 0.401417 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 1.2455867 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2455867 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2455867 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2455867 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 1.2455867 ) isym = 10 180 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 ) ( 1.2455867 ) isym = 11 180 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 = 12 180 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_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1338058), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1338058), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1338058), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1338058), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1338058), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1338058), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1338058), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 206937 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 126071 G-vectors FFT dimensions: ( 50, 50, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 460, 214) NL pseudopotentials 2.39 Mb ( 230, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.01 Mb ( 1434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.01 Mb ( 460, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 177.98947, renormalised to 178.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 24.7 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 1.6 total cpu time spent up to now is 62.2 secs total energy = -1286.10095830 Ry Harris-Foulkes estimate = -1287.34429697 Ry estimated scf accuracy < 1.62496050 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 4.9 total cpu time spent up to now is 92.9 secs total energy = -1284.85323034 Ry Harris-Foulkes estimate = -1288.30329243 Ry estimated scf accuracy < 11.17954028 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 6.6 total cpu time spent up to now is 126.2 secs total energy = -1286.76835187 Ry Harris-Foulkes estimate = -1287.11977311 Ry estimated scf accuracy < 1.36296384 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 2.1 total cpu time spent up to now is 144.4 secs total energy = -1286.91612940 Ry Harris-Foulkes estimate = -1286.93009908 Ry estimated scf accuracy < 0.04359249 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 6.1 total cpu time spent up to now is 174.6 secs total energy = -1286.92039445 Ry Harris-Foulkes estimate = -1286.93188526 Ry estimated scf accuracy < 0.03730529 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 4.2 total cpu time spent up to now is 195.6 secs total energy = -1286.92585234 Ry Harris-Foulkes estimate = -1286.92721722 Ry estimated scf accuracy < 0.00481121 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.70E-06, avg # of iterations = 6.6 total cpu time spent up to now is 222.3 secs total energy = -1286.92654180 Ry Harris-Foulkes estimate = -1286.92655473 Ry estimated scf accuracy < 0.00006011 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 5.1 total cpu time spent up to now is 250.2 secs total energy = -1286.92657190 Ry Harris-Foulkes estimate = -1286.92657339 Ry estimated scf accuracy < 0.00000687 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 2.3 total cpu time spent up to now is 270.0 secs total energy = -1286.92657282 Ry Harris-Foulkes estimate = -1286.92657292 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 4.4 total cpu time spent up to now is 296.4 secs total energy = -1286.92657292 Ry Harris-Foulkes estimate = -1286.92657293 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.3 total cpu time spent up to now is 316.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15731 PWs) bands (ev): -45.4716 -45.4716 -45.4711 -45.4711 -45.4414 -45.4414 -45.4412 -45.4412 -45.3652 -45.3652 -45.3652 -45.3652 -23.0964 -23.0964 -23.0964 -23.0964 -23.0494 -23.0494 -23.0494 -23.0494 -22.9363 -22.9363 -22.9362 -22.9362 -21.0656 -21.0656 -21.0656 -21.0656 -20.9944 -20.9944 -20.9944 -20.9944 -20.9775 -20.9775 -20.9775 -20.9775 -20.9531 -20.9531 -20.9531 -20.9531 -20.8777 -20.8777 -20.8776 -20.8776 -20.7412 -20.7412 -20.7412 -20.7412 -12.7045 -12.7045 -12.7045 -12.7045 -12.7022 -12.7022 -12.7017 -12.7017 -11.6742 -11.6742 -11.6740 -11.6740 -11.6714 -11.6714 -11.6710 -11.6710 -11.6618 -11.6618 -11.6613 -11.6613 -4.8455 -4.8455 -4.7123 -4.7123 -3.7952 -3.7952 -3.5529 -3.5529 -3.0321 -3.0321 -2.9811 -2.9811 -2.9731 -2.9731 -2.9227 -2.9227 -2.9192 -2.9192 -2.9149 -2.9149 -2.8612 -2.8612 -2.8586 -2.8586 1.3975 1.3975 2.4171 2.4171 3.2911 3.2911 4.0502 4.0502 4.0574 4.0574 4.1617 4.1617 4.1792 4.1792 4.3595 4.3595 4.5277 4.5277 4.6717 4.6717 4.7475 4.7475 4.9507 4.9507 5.0009 5.0009 5.2221 5.2221 5.2283 5.2283 5.2697 5.2697 5.3985 5.3985 5.4344 5.4344 5.4958 5.4958 5.5356 5.5356 6.3047 6.3047 6.3669 6.3669 6.3945 6.3945 6.4189 6.4189 6.5271 6.5271 6.7274 6.7274 6.7868 6.7868 6.7884 6.7884 6.7949 6.7949 6.8011 6.8011 6.8304 6.8304 6.8427 6.8427 7.3620 7.3620 7.6930 7.6930 7.6967 7.6967 7.7609 7.7609 7.7643 7.7643 9.6069 9.6069 9.6175 9.6175 9.6637 9.6637 9.7267 9.7267 9.8325 9.8325 9.9113 9.9113 10.3284 10.3284 11.0161 11.0161 11.2363 11.2363 11.3638 11.3638 11.3917 11.3917 11.4118 11.4118 11.4226 11.4226 11.4295 11.4295 11.5289 11.5289 11.9595 11.9595 11.9885 11.9885 12.0075 12.0075 12.0539 12.0539 12.1149 12.1149 12.1238 12.1238 12.2263 12.2263 12.2290 12.2290 12.4886 12.4890 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 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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 0.1338 ( 15684 PWs) bands (ev): -45.4714 -45.4714 -45.4713 -45.4713 -45.4412 -45.4412 -45.4411 -45.4411 -45.3651 -45.3651 -45.3651 -45.3651 -23.0964 -23.0964 -23.0964 -23.0964 -23.0494 -23.0494 -23.0494 -23.0493 -22.9363 -22.9363 -22.9363 -22.9363 -21.0656 -21.0656 -21.0656 -21.0656 -20.9944 -20.9944 -20.9943 -20.9943 -20.9775 -20.9775 -20.9775 -20.9775 -20.9531 -20.9531 -20.9531 -20.9531 -20.8776 -20.8776 -20.8776 -20.8776 -20.7412 -20.7412 -20.7412 -20.7412 -12.7045 -12.7045 -12.7045 -12.7045 -12.7021 -12.7021 -12.7018 -12.7018 -11.6741 -11.6741 -11.6740 -11.6740 -11.6713 -11.6713 -11.6711 -11.6711 -11.6617 -11.6617 -11.6614 -11.6614 -4.8165 -4.8165 -4.7507 -4.7507 -3.7306 -3.7306 -3.6102 -3.6102 -3.0235 -3.0228 -3.0002 -2.9991 -2.9665 -2.9659 -2.9474 -2.9462 -2.8995 -2.8983 -2.8899 -2.8886 -2.8724 -2.8715 -2.8673 -2.8666 1.5659 1.5660 2.0136 2.0138 3.8315 3.8320 4.0675 4.0708 4.0755 4.0788 4.1199 4.1242 4.1306 4.1352 4.3665 4.3670 4.4995 4.4998 4.7374 4.7400 4.8100 4.8165 4.8672 4.8757 4.9647 4.9656 4.9971 5.0020 5.0686 5.0781 5.1215 5.1306 5.4095 5.4129 5.4506 5.4538 5.4615 5.4642 5.5053 5.5080 6.4431 6.4447 6.4574 6.4623 6.4695 6.4719 6.5077 6.5093 6.5163 6.5212 6.6383 6.6402 6.7114 6.7268 6.7340 6.7498 6.7883 6.7884 6.7893 6.7937 6.8011 6.8012 6.8022 6.8054 7.6938 7.6939 7.6951 7.6952 7.7617 7.7618 7.7634 7.7635 7.9177 7.9178 8.8967 8.8969 9.6408 9.6470 9.7012 9.7073 9.7098 9.7174 9.7949 9.8028 10.2234 10.2234 10.3253 10.3253 11.0396 11.0531 11.1935 11.2093 11.2429 11.2540 11.3709 11.3840 11.4037 11.4061 11.4140 11.4164 11.4214 11.4232 11.4269 11.4282 11.9677 11.9719 11.9817 11.9834 12.0200 12.0228 12.0406 12.0426 12.1291 12.1310 12.1355 12.1379 12.1614 12.1643 12.1659 12.1702 12.8767 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 15747 PWs) bands (ev): -45.4692 -45.4692 -45.4690 -45.4690 -45.4430 -45.4430 -45.4429 -45.4429 -45.3660 -45.3660 -45.3660 -45.3660 -23.0919 -23.0919 -23.0907 -23.0907 -23.0484 -23.0484 -23.0469 -23.0469 -22.9439 -22.9439 -22.9436 -22.9436 -21.0649 -21.0649 -21.0582 -21.0582 -21.0215 -21.0215 -21.0130 -21.0130 -20.9492 -20.9492 -20.9488 -20.9488 -20.9446 -20.9446 -20.9435 -20.9435 -20.8743 -20.8743 -20.8741 -20.8741 -20.7638 -20.7638 -20.7628 -20.7628 -12.7045 -12.7045 -12.7045 -12.7045 -12.7023 -12.7023 -12.7017 -12.7017 -11.6742 -11.6742 -11.6740 -11.6740 -11.6713 -11.6713 -11.6710 -11.6710 -11.6618 -11.6618 -11.6613 -11.6613 -4.7302 -4.7301 -4.5964 -4.5963 -3.7455 -3.7455 -3.5100 -3.5100 -3.1264 -3.1260 -3.0658 -3.0656 -3.0537 -3.0533 -3.0010 -3.0007 -2.9712 -2.9705 -2.9489 -2.9488 -2.9002 -2.9001 -2.8872 -2.8870 1.4754 1.4756 2.3470 2.3472 3.3590 3.3591 4.1009 4.1018 4.2162 4.2166 4.2342 4.2387 4.2465 4.2497 4.2883 4.2884 4.3453 4.3454 4.3957 4.3957 4.4414 4.4422 4.9621 4.9671 5.0115 5.0139 5.1971 5.1975 5.2797 5.2878 5.3389 5.3390 5.7387 5.7406 5.8029 5.8054 6.0732 6.0773 6.0901 6.0953 6.1274 6.1324 6.1949 6.1987 6.2659 6.2661 6.4629 6.4634 6.4734 6.4735 6.6001 6.6028 6.6128 6.6135 6.8668 6.8673 6.8831 6.8878 6.9170 6.9172 6.9471 6.9522 7.0433 7.0445 7.0573 7.0583 7.4886 7.4887 7.5260 7.5260 7.5897 7.5898 7.9129 7.9129 9.2732 9.2736 9.3088 9.3119 9.3506 9.3510 9.4229 9.4232 9.5237 9.5254 9.8170 9.8173 10.0191 10.0192 11.1581 11.1584 11.2277 11.2292 11.3979 11.3992 11.4381 11.4386 11.7075 11.7089 11.7307 11.7308 11.7684 11.7689 11.8541 11.8547 11.8812 11.8865 11.9863 11.9868 12.0396 12.0408 12.0706 12.0729 12.1287 12.1347 12.1757 12.1798 12.2384 12.2439 12.2896 12.2903 12.5925 12.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9835 0.9832 0.0349 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1338 ( 15728 PWs) bands (ev): -45.4691 -45.4691 -45.4691 -45.4691 -45.4429 -45.4429 -45.4428 -45.4428 -45.3660 -45.3660 -45.3659 -45.3659 -23.0919 -23.0919 -23.0907 -23.0907 -23.0484 -23.0484 -23.0469 -23.0469 -22.9439 -22.9439 -22.9436 -22.9436 -21.0649 -21.0649 -21.0582 -21.0582 -21.0215 -21.0215 -21.0130 -21.0130 -20.9492 -20.9492 -20.9488 -20.9488 -20.9446 -20.9446 -20.9435 -20.9435 -20.8743 -20.8742 -20.8742 -20.8741 -20.7638 -20.7638 -20.7628 -20.7628 -12.7045 -12.7045 -12.7045 -12.7045 -12.7021 -12.7021 -12.7018 -12.7018 -11.6742 -11.6742 -11.6741 -11.6741 -11.6713 -11.6713 -11.6711 -11.6711 -11.6617 -11.6617 -11.6614 -11.6614 -4.7013 -4.7013 -4.6352 -4.6352 -3.6824 -3.6823 -3.5655 -3.5655 -3.1177 -3.1169 -3.0750 -3.0737 -3.0579 -3.0574 -3.0193 -3.0180 -2.9464 -2.9462 -2.9270 -2.9266 -2.9134 -2.9132 -2.8985 -2.8983 1.6281 1.6283 2.0244 2.0245 3.7441 3.7444 4.0813 4.0816 4.1869 4.1890 4.2144 4.2167 4.2564 4.2582 4.2923 4.2939 4.3973 4.3985 4.4170 4.4199 4.4392 4.4402 4.8323 4.8375 5.0235 5.0298 5.0651 5.0691 5.1490 5.1518 5.2364 5.2393 5.7723 5.7750 5.7993 5.8021 6.0911 6.0919 6.1442 6.1464 6.1935 6.1996 6.2085 6.2164 6.3305 6.3316 6.4631 6.4639 6.4726 6.4731 6.5609 6.5619 6.6902 6.6932 6.7044 6.7067 6.8824 6.8853 6.8960 6.8984 6.9372 6.9395 6.9473 6.9502 7.3791 7.3795 7.4910 7.4912 7.5257 7.5258 7.5791 7.5794 8.1182 8.1183 8.7943 8.7948 9.3361 9.3388 9.3957 9.3992 9.4552 9.4572 9.5077 9.5105 9.9295 9.9299 10.0017 10.0023 11.1384 11.1397 11.2074 11.2099 11.3578 11.3588 11.4170 11.4183 11.7344 11.7369 11.7517 11.7527 11.8004 11.8060 11.8583 11.8608 11.8802 11.8808 11.9520 11.9554 12.0484 12.0499 12.0673 12.0696 12.0716 12.0736 12.1234 12.1249 12.2446 12.2461 12.2862 12.2868 12.7731 12.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9971 0.8474 0.8267 0.1049 0.0867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15775 PWs) bands (ev): -45.4636 -45.4636 -45.4635 -45.4635 -45.4472 -45.4472 -45.4471 -45.4471 -45.3676 -45.3676 -45.3675 -45.3675 -23.0816 -23.0816 -23.0763 -23.0763 -23.0462 -23.0462 -23.0392 -23.0392 -22.9632 -22.9632 -22.9615 -22.9615 -21.0671 -21.0671 -21.0498 -21.0498 -21.0265 -21.0265 -21.0093 -21.0093 -20.9496 -20.9496 -20.9459 -20.9459 -20.9106 -20.9106 -20.9063 -20.9063 -20.8645 -20.8645 -20.8626 -20.8626 -20.8161 -20.8161 -20.8101 -20.8101 -12.7045 -12.7045 -12.7044 -12.7044 -12.7023 -12.7023 -12.7018 -12.7018 -11.6743 -11.6743 -11.6742 -11.6742 -11.6713 -11.6713 -11.6709 -11.6709 -11.6618 -11.6618 -11.6613 -11.6613 -4.4122 -4.4121 -4.2772 -4.2772 -3.6143 -3.6140 -3.4513 -3.4510 -3.3961 -3.3957 -3.3583 -3.3583 -3.1738 -3.1738 -3.1249 -3.1204 -3.1111 -3.1065 -3.0192 -3.0189 -3.0028 -3.0024 -2.9375 -2.9373 1.6469 1.6470 2.2336 2.2336 3.4209 3.4211 3.9427 3.9432 3.9609 3.9611 4.1183 4.1183 4.2647 4.2649 4.4365 4.4369 4.6906 4.6911 4.7607 4.7607 4.9215 4.9219 4.9471 4.9475 4.9702 4.9703 5.1146 5.1152 5.2689 5.2691 5.5293 5.5303 5.7775 5.7786 5.7889 5.7896 5.8362 5.8370 5.9920 5.9933 6.1475 6.1480 6.3267 6.3279 6.3958 6.3961 6.4785 6.4796 6.5719 6.5723 6.7342 6.7343 6.8883 6.8891 6.9101 6.9108 7.0417 7.0426 7.0987 7.0998 7.1047 7.1092 7.1974 7.1983 7.2586 7.2667 7.2740 7.2804 7.3925 7.3935 7.4440 7.4449 7.9763 7.9763 8.7938 8.7944 8.8146 8.8163 8.9833 8.9835 9.0574 9.0576 9.1437 9.1446 9.3382 9.3383 9.4087 9.4089 10.7643 10.7647 11.2113 11.2130 11.4138 11.4164 11.5473 11.5478 11.6382 11.6388 11.8412 11.8423 11.9635 11.9681 12.0047 12.0095 12.0379 12.0389 12.1097 12.1194 12.2173 12.2207 12.3072 12.3140 12.3468 12.3519 12.5036 12.5054 12.5161 12.5247 12.5364 12.5484 12.7740 12.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1338 ( 15779 PWs) bands (ev): -45.4636 -45.4636 -45.4635 -45.4635 -45.4471 -45.4471 -45.4471 -45.4471 -45.3676 -45.3676 -45.3675 -45.3675 -23.0816 -23.0816 -23.0763 -23.0763 -23.0462 -23.0462 -23.0392 -23.0392 -22.9632 -22.9632 -22.9615 -22.9615 -21.0671 -21.0671 -21.0498 -21.0498 -21.0265 -21.0265 -21.0093 -21.0093 -20.9496 -20.9496 -20.9459 -20.9459 -20.9106 -20.9106 -20.9063 -20.9063 -20.8645 -20.8645 -20.8626 -20.8626 -20.8161 -20.8161 -20.8101 -20.8101 -12.7044 -12.7044 -12.7044 -12.7044 -12.7022 -12.7022 -12.7019 -12.7019 -11.6743 -11.6743 -11.6742 -11.6742 -11.6712 -11.6712 -11.6710 -11.6710 -11.6616 -11.6616 -11.6614 -11.6614 -4.3837 -4.3837 -4.3173 -4.3173 -3.5566 -3.5561 -3.4621 -3.4592 -3.4226 -3.4184 -3.3805 -3.3787 -3.1688 -3.1682 -3.1337 -3.1324 -3.0838 -3.0827 -3.0363 -3.0359 -2.9841 -2.9840 -2.9513 -2.9512 1.7613 1.7614 2.0413 2.0414 3.6325 3.6328 3.9005 3.9009 4.0093 4.0094 4.0936 4.0941 4.2247 4.2253 4.3265 4.3268 4.7234 4.7243 4.7391 4.7403 4.9565 4.9568 5.0005 5.0020 5.0357 5.0371 5.1021 5.1026 5.1883 5.1884 5.2961 5.2967 5.7843 5.7846 5.7927 5.7931 5.9610 5.9623 6.0361 6.0377 6.1816 6.1823 6.2880 6.2895 6.4567 6.4570 6.5270 6.5323 6.5575 6.5644 6.7020 6.7035 6.8999 6.9044 6.9462 6.9496 7.0673 7.0699 7.0988 7.1027 7.1112 7.1188 7.1268 7.1359 7.2193 7.2305 7.2984 7.3026 7.3296 7.3298 7.3759 7.3785 8.1469 8.1470 8.5526 8.5534 8.9049 8.9059 9.0218 9.0247 9.0870 9.0878 9.1240 9.1264 9.3474 9.3484 9.3920 9.3923 10.8959 10.8980 11.1692 11.1734 11.3436 11.3443 11.4592 11.4599 11.7135 11.7144 11.8664 11.8686 11.9687 11.9783 12.0128 12.0169 12.0499 12.0522 12.0707 12.0783 12.2061 12.2093 12.2749 12.2776 12.3706 12.3790 12.3873 12.3964 12.5413 12.5438 12.5819 12.5837 12.8227 12.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9983 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 15784 PWs) bands (ev): -45.4592 -45.4592 -45.4592 -45.4592 -45.4507 -45.4507 -45.4507 -45.4507 -45.3683 -45.3683 -45.3683 -45.3683 -23.0723 -23.0723 -23.0723 -23.0723 -23.0373 -23.0373 -23.0373 -23.0373 -22.9750 -22.9750 -22.9750 -22.9750 -21.0642 -21.0642 -21.0642 -21.0642 -20.9944 -20.9944 -20.9944 -20.9944 -20.9590 -20.9590 -20.9589 -20.9589 -20.8900 -20.8900 -20.8900 -20.8900 -20.8613 -20.8613 -20.8612 -20.8612 -20.8404 -20.8404 -20.8403 -20.8403 -12.7044 -12.7044 -12.7044 -12.7044 -12.7023 -12.7023 -12.7018 -12.7018 -11.6743 -11.6743 -11.6742 -11.6742 -11.6712 -11.6712 -11.6709 -11.6709 -11.6617 -11.6617 -11.6613 -11.6613 -4.0596 -4.0596 -3.9064 -3.9064 -3.8151 -3.8151 -3.7353 -3.7353 -3.5008 -3.5008 -3.2874 -3.2874 -3.2360 -3.2360 -3.2200 -3.2200 -3.1662 -3.1662 -3.1242 -3.1242 -3.0322 -3.0322 -2.9609 -2.9609 1.7415 1.7415 2.1852 2.1852 3.3718 3.3718 3.8516 3.8516 4.0061 4.0061 4.1063 4.1063 4.2573 4.2573 4.6129 4.6129 4.9082 4.9082 4.9386 4.9386 5.0499 5.0499 5.1115 5.1115 5.2219 5.2219 5.2466 5.2466 5.3132 5.3132 5.3361 5.3361 5.4877 5.4877 5.7500 5.7500 5.7735 5.7735 5.8399 5.8399 6.0128 6.0128 6.1614 6.1614 6.1871 6.1871 6.3322 6.3322 6.4832 6.4832 6.7659 6.7659 6.9916 6.9916 7.0436 7.0436 7.0756 7.0756 7.1158 7.1158 7.1542 7.1542 7.3554 7.3554 7.4312 7.4312 7.6850 7.6850 7.6913 7.6913 7.7950 7.7950 7.9268 7.9268 8.5577 8.5577 8.6023 8.6023 8.8663 8.8663 8.9396 8.9396 8.9496 8.9496 8.9831 8.9831 9.0427 9.0427 10.5155 10.5155 11.1309 11.1309 11.4269 11.4269 11.4881 11.4881 11.6820 11.6820 11.7049 11.7049 11.7867 11.7867 12.1177 12.1177 12.2359 12.2359 12.2672 12.2672 12.3065 12.3065 12.3208 12.3208 12.3281 12.3281 12.3948 12.3948 12.4421 12.4421 12.4804 12.4804 12.8049 12.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1338 ( 15774 PWs) bands (ev): -45.4592 -45.4592 -45.4592 -45.4592 -45.4508 -45.4508 -45.4506 -45.4506 -45.3684 -45.3684 -45.3682 -45.3682 -23.0723 -23.0723 -23.0722 -23.0722 -23.0373 -23.0373 -23.0373 -23.0373 -22.9750 -22.9750 -22.9750 -22.9750 -21.0642 -21.0642 -21.0642 -21.0642 -20.9944 -20.9944 -20.9944 -20.9944 -20.9589 -20.9589 -20.9589 -20.9589 -20.8900 -20.8900 -20.8900 -20.8900 -20.8613 -20.8613 -20.8613 -20.8613 -20.8404 -20.8404 -20.8403 -20.8403 -12.7044 -12.7044 -12.7044 -12.7044 -12.7022 -12.7022 -12.7019 -12.7019 -11.6743 -11.6743 -11.6743 -11.6743 -11.6711 -11.6711 -11.6710 -11.6710 -11.6616 -11.6616 -11.6614 -11.6614 -4.0297 -4.0296 -3.9560 -3.9557 -3.7979 -3.7975 -3.7582 -3.7579 -3.4374 -3.4373 -3.3340 -3.3339 -3.2109 -3.2106 -3.2073 -3.2071 -3.1798 -3.1794 -3.1486 -3.1484 -3.0104 -3.0104 -2.9757 -2.9757 1.8319 1.8320 2.0470 2.0471 3.5228 3.5231 3.7583 3.7585 4.0649 4.0652 4.1800 4.1807 4.2121 4.2125 4.4521 4.4523 4.8895 4.8900 4.9760 4.9763 5.0389 5.0394 5.1184 5.1187 5.1470 5.1500 5.1532 5.1565 5.3506 5.3507 5.3796 5.3799 5.6499 5.6501 5.7381 5.7391 5.7770 5.7777 5.8183 5.8195 6.0713 6.0714 6.1639 6.1639 6.1843 6.1844 6.2746 6.2748 6.5609 6.5616 6.8722 6.8732 6.9219 6.9226 7.0284 7.0305 7.0543 7.0559 7.1020 7.1055 7.2040 7.2049 7.3136 7.3148 7.3675 7.3677 7.4728 7.4742 7.7401 7.7407 7.7769 7.7771 8.1064 8.1064 8.4268 8.4269 8.7142 8.7148 8.9008 8.9013 8.9092 8.9092 8.9328 8.9334 8.9863 8.9871 9.0282 9.0291 10.7153 10.7185 11.1051 11.1112 11.2116 11.2126 11.3235 11.3254 11.7567 11.7594 11.8920 11.8941 11.9124 11.9190 12.0671 12.0719 12.2346 12.2455 12.2581 12.2771 12.2788 12.2911 12.2939 12.3097 12.3165 12.3215 12.3230 12.3384 12.4010 12.4041 12.4195 12.4257 12.9045 12.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15792 PWs) bands (ev): -45.4653 -45.4653 -45.4652 -45.4652 -45.4460 -45.4460 -45.4458 -45.4458 -45.3673 -45.3673 -45.3671 -45.3671 -23.0819 -23.0819 -23.0818 -23.0818 -23.0448 -23.0448 -23.0448 -23.0448 -22.9570 -22.9570 -22.9570 -22.9570 -21.0533 -21.0533 -21.0531 -21.0531 -21.0281 -21.0280 -21.0278 -21.0278 -20.9473 -20.9473 -20.9472 -20.9472 -20.9156 -20.9156 -20.9156 -20.9155 -20.8669 -20.8669 -20.8668 -20.8667 -20.7986 -20.7985 -20.7985 -20.7985 -12.7045 -12.7045 -12.7044 -12.7044 -12.7023 -12.7023 -12.7017 -12.7017 -11.6743 -11.6743 -11.6741 -11.6741 -11.6713 -11.6713 -11.6709 -11.6709 -11.6618 -11.6618 -11.6613 -11.6613 -4.5134 -4.5133 -4.3789 -4.3789 -3.6544 -3.6543 -3.4310 -3.4309 -3.2855 -3.2846 -3.2211 -3.2199 -3.1909 -3.1907 -3.1504 -3.1493 -3.0535 -3.0522 -3.0111 -3.0106 -2.9646 -2.9641 -2.9397 -2.9393 1.6037 1.6039 2.2603 2.2605 3.4489 3.4491 3.9919 3.9921 4.0153 4.0155 4.2135 4.2148 4.2820 4.2833 4.3031 4.3041 4.5383 4.5389 4.6189 4.6195 4.6967 4.6969 4.8629 4.8631 5.0379 5.0403 5.1310 5.1315 5.2437 5.2442 5.4725 5.4758 5.8491 5.8519 5.9393 5.9396 5.9538 5.9547 6.0634 6.0635 6.1747 6.1783 6.2954 6.2965 6.4703 6.4739 6.4964 6.4970 6.5562 6.5588 6.7390 6.7453 6.7845 6.7879 6.8441 6.8470 7.0592 7.0595 7.0757 7.0776 7.1450 7.1518 7.1590 7.1648 7.1824 7.1827 7.2462 7.2479 7.2699 7.2704 7.3733 7.3738 7.8541 7.8542 8.8968 8.9023 8.9230 8.9297 9.0454 9.0461 9.1403 9.1408 9.1987 9.2006 9.5035 9.5036 9.5703 9.5707 11.0259 11.0264 11.1831 11.1843 11.3877 11.3879 11.5448 11.5461 11.7480 11.7481 11.8060 11.8083 11.9156 11.9181 11.9495 11.9496 12.0682 12.0692 12.0951 12.0983 12.1968 12.1972 12.2971 12.2976 12.3419 12.3466 12.3745 12.3765 12.6068 12.6070 12.6330 12.6336 12.6951 12.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1371 0.1361 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1338 ( 15783 PWs) bands (ev): -45.4652 -45.4652 -45.4652 -45.4652 -45.4459 -45.4459 -45.4458 -45.4458 -45.3672 -45.3672 -45.3671 -45.3671 -23.0819 -23.0819 -23.0818 -23.0818 -23.0448 -23.0448 -23.0448 -23.0448 -22.9570 -22.9570 -22.9570 -22.9570 -21.0533 -21.0533 -21.0531 -21.0531 -21.0281 -21.0280 -21.0278 -21.0278 -20.9473 -20.9473 -20.9472 -20.9472 -20.9156 -20.9156 -20.9156 -20.9155 -20.8669 -20.8668 -20.8668 -20.8668 -20.7985 -20.7985 -20.7985 -20.7985 -12.7045 -12.7045 -12.7044 -12.7044 -12.7021 -12.7021 -12.7019 -12.7019 -11.6742 -11.6742 -11.6742 -11.6742 -11.6712 -11.6712 -11.6710 -11.6710 -11.6616 -11.6616 -11.6614 -11.6614 -4.4847 -4.4847 -4.4185 -4.4185 -3.5942 -3.5940 -3.4841 -3.4839 -3.2687 -3.2669 -3.2338 -3.2311 -3.1937 -3.1932 -3.1690 -3.1681 -3.0247 -3.0239 -2.9888 -2.9887 -2.9819 -2.9816 -2.9543 -2.9539 1.7287 1.7288 2.0392 2.0393 3.7165 3.7165 4.0471 4.0504 4.0657 4.0674 4.1109 4.1131 4.1615 4.1625 4.2063 4.2066 4.5538 4.5545 4.5928 4.5936 4.8402 4.8411 4.9347 4.9357 5.0615 5.0628 5.0732 5.0772 5.1694 5.1706 5.2143 5.2194 5.9474 5.9488 5.9497 5.9522 5.9784 5.9804 6.1257 6.1287 6.1667 6.1686 6.3076 6.3087 6.4311 6.4329 6.4444 6.4481 6.7231 6.7363 6.7759 6.7914 6.8108 6.8162 6.8683 6.8700 7.0245 7.0361 7.0421 7.0488 7.0760 7.0799 7.0924 7.0937 7.2005 7.2024 7.2352 7.2373 7.2668 7.2698 7.3043 7.3060 8.0836 8.0838 8.5895 8.5902 8.9962 8.9974 9.1130 9.1164 9.1632 9.1662 9.2045 9.2053 9.5124 9.5130 9.5478 9.5481 11.1074 11.1118 11.2740 11.2789 11.2994 11.3034 11.5285 11.5332 11.6089 11.6113 11.7369 11.7394 11.9457 11.9481 11.9850 11.9875 12.1231 12.1319 12.1429 12.1562 12.2099 12.2188 12.2683 12.2704 12.3060 12.3161 12.3664 12.3732 12.6169 12.6182 12.6295 12.6298 12.6536 12.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0766 0.0733 0.0061 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 15776 PWs) bands (ev): -45.4595 -45.4595 -45.4594 -45.4594 -45.4505 -45.4505 -45.4503 -45.4503 -45.3684 -45.3684 -45.3683 -45.3683 -23.0699 -23.0699 -23.0670 -23.0670 -23.0438 -23.0438 -23.0401 -23.0401 -22.9746 -22.9746 -22.9737 -22.9737 -21.0528 -21.0528 -21.0461 -21.0461 -21.0158 -21.0158 -21.0093 -21.0093 -20.9640 -20.9640 -20.9626 -20.9626 -20.8935 -20.8935 -20.8902 -20.8902 -20.8580 -20.8580 -20.8564 -20.8564 -20.8362 -20.8362 -20.8335 -20.8335 -12.7044 -12.7044 -12.7044 -12.7044 -12.7023 -12.7023 -12.7018 -12.7018 -11.6743 -11.6743 -11.6742 -11.6742 -11.6712 -11.6712 -11.6709 -11.6709 -11.6617 -11.6617 -11.6613 -11.6613 -4.1432 -4.1431 -4.0054 -4.0053 -3.6279 -3.6274 -3.5371 -3.5359 -3.5137 -3.5125 -3.3362 -3.3354 -3.3054 -3.3046 -3.2703 -3.2690 -3.1829 -3.1815 -3.0786 -3.0783 -3.0689 -3.0687 -2.9900 -2.9897 1.7488 1.7489 2.1875 2.1876 3.4979 3.4981 3.9088 3.9089 4.0035 4.0038 4.0908 4.0912 4.3206 4.3213 4.4424 4.4432 4.8324 4.8326 4.9287 4.9288 5.0267 5.0271 5.0726 5.0747 5.0922 5.0931 5.1888 5.1888 5.2307 5.2316 5.3150 5.3151 5.3618 5.3620 5.6795 5.6797 5.7608 5.7613 6.0792 6.0793 6.1560 6.1563 6.1773 6.1777 6.3428 6.3431 6.6221 6.6225 6.6963 6.6968 6.7912 6.7985 6.8495 6.8564 7.0662 7.0752 7.0899 7.0978 7.2352 7.2363 7.2870 7.2901 7.2981 7.3027 7.3983 7.3999 7.4849 7.4874 7.5219 7.5249 7.6133 7.6151 7.7524 7.7524 8.5817 8.5850 8.6085 8.6117 8.7887 8.7892 8.8513 8.8519 8.9425 8.9432 9.0237 9.0241 9.1031 9.1032 10.7793 10.7800 11.1969 11.1987 11.4436 11.4485 11.6102 11.6155 11.6699 11.6754 11.8181 11.8197 11.8823 11.8829 12.0332 12.0382 12.1354 12.1371 12.1879 12.1923 12.2116 12.2160 12.2920 12.2994 12.3583 12.3592 12.4636 12.4736 12.4810 12.4869 12.7016 12.7062 12.7239 12.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1338 ( 15788 PWs) bands (ev): -45.4595 -45.4595 -45.4595 -45.4595 -45.4504 -45.4504 -45.4504 -45.4504 -45.3684 -45.3684 -45.3684 -45.3684 -23.0699 -23.0699 -23.0670 -23.0670 -23.0438 -23.0438 -23.0401 -23.0401 -22.9746 -22.9746 -22.9737 -22.9737 -21.0528 -21.0528 -21.0461 -21.0461 -21.0158 -21.0158 -21.0093 -21.0093 -20.9640 -20.9640 -20.9626 -20.9626 -20.8935 -20.8935 -20.8902 -20.8902 -20.8580 -20.8580 -20.8564 -20.8564 -20.8362 -20.8362 -20.8335 -20.8335 -12.7044 -12.7044 -12.7044 -12.7044 -12.7022 -12.7022 -12.7019 -12.7019 -11.6743 -11.6743 -11.6743 -11.6743 -11.6711 -11.6711 -11.6710 -11.6710 -11.6616 -11.6616 -11.6614 -11.6614 -4.1151 -4.1150 -4.0477 -4.0476 -3.6113 -3.6108 -3.5670 -3.5664 -3.4502 -3.4497 -3.3547 -3.3536 -3.3196 -3.3181 -3.2878 -3.2869 -3.1524 -3.1516 -3.1003 -3.0998 -3.0465 -3.0463 -3.0071 -3.0069 1.8390 1.8391 2.0522 2.0523 3.6637 3.6640 3.9076 3.9080 4.0142 4.0145 4.1332 4.1342 4.1859 4.1869 4.3265 4.3268 4.8726 4.8731 4.9320 4.9331 4.9932 4.9950 5.0313 5.0327 5.0898 5.0900 5.1640 5.1644 5.2860 5.2868 5.3095 5.3098 5.4271 5.4274 5.5911 5.5913 5.9174 5.9180 6.0873 6.0882 6.1178 6.1184 6.1764 6.1769 6.4499 6.4505 6.6098 6.6105 6.6869 6.6879 6.8717 6.8760 6.8949 6.8973 6.9768 6.9791 7.1236 7.1305 7.1626 7.1677 7.2254 7.2273 7.2815 7.2834 7.3195 7.3224 7.3364 7.3378 7.5482 7.5492 7.5921 7.5931 7.9905 7.9906 8.3810 8.3812 8.7178 8.7198 8.8604 8.8644 8.9022 8.9044 8.9176 8.9188 9.0137 9.0148 9.0687 9.0691 10.9398 10.9444 11.2353 11.2391 11.3383 11.3451 11.4575 11.4639 11.6434 11.6455 11.8147 11.8184 11.9352 11.9375 12.0169 12.0192 12.1218 12.1240 12.1834 12.1849 12.2716 12.2777 12.3413 12.3432 12.3675 12.3742 12.4385 12.4426 12.5329 12.5403 12.6734 12.6793 12.7667 12.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15792 PWs) bands (ev): -45.4548 -45.4548 -45.4548 -45.4548 -45.4547 -45.4547 -45.4547 -45.4547 -45.3689 -45.3689 -45.3688 -45.3688 -23.0522 -23.0522 -23.0522 -23.0522 -23.0522 -23.0522 -23.0521 -23.0521 -22.9805 -22.9805 -22.9805 -22.9805 -21.0282 -21.0282 -21.0282 -21.0282 -21.0101 -21.0101 -21.0100 -21.0100 -20.9924 -20.9924 -20.9924 -20.9924 -20.8870 -20.8870 -20.8869 -20.8869 -20.8523 -20.8523 -20.8523 -20.8523 -20.8393 -20.8393 -20.8392 -20.8392 -12.7044 -12.7044 -12.7044 -12.7044 -12.7023 -12.7023 -12.7018 -12.7018 -11.6744 -11.6744 -11.6743 -11.6743 -11.6712 -11.6712 -11.6709 -11.6709 -11.6617 -11.6617 -11.6612 -11.6612 -3.9075 -3.9075 -3.7420 -3.7420 -3.6224 -3.6224 -3.6198 -3.6188 -3.5492 -3.5492 -3.5464 -3.5452 -3.4505 -3.4505 -3.2410 -3.2410 -3.1692 -3.1692 -3.1668 -3.1657 -3.0714 -3.0714 -3.0707 -3.0697 1.8077 1.8077 2.1673 2.1673 3.6473 3.6473 3.9339 3.9339 3.9520 3.9521 4.2711 4.2711 4.2711 4.2714 4.3786 4.3786 4.7823 4.7823 5.0254 5.0254 5.0300 5.0300 5.0332 5.0347 5.1581 5.1626 5.1626 5.1649 5.1853 5.1888 5.1888 5.1940 5.3513 5.3523 5.3526 5.3526 5.9914 5.9914 6.0385 6.0388 6.4089 6.4089 6.4254 6.4257 6.4294 6.4294 6.5530 6.5530 6.5709 6.5709 6.6466 6.6466 6.6746 6.6750 7.0872 7.0872 7.3482 7.3482 7.3511 7.3543 7.4034 7.4034 7.4343 7.4352 7.4739 7.4739 7.5527 7.5543 7.5568 7.5568 7.6303 7.6303 7.6609 7.6609 8.5323 8.5323 8.5502 8.5502 8.5950 8.5964 8.6133 8.6133 8.8733 8.8733 8.8795 8.8801 8.9136 8.9136 11.0446 11.0446 11.1823 11.1843 11.5088 11.5088 11.6481 11.6481 11.8963 11.8963 11.9273 11.9282 11.9693 11.9693 11.9736 11.9757 11.9987 11.9987 12.0179 12.0179 12.0519 12.0519 12.0532 12.0557 12.2953 12.3005 12.3147 12.3147 12.7743 12.7743 12.8093 12.8113 12.8316 12.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1338 ( 15795 PWs) bands (ev): -45.4548 -45.4548 -45.4548 -45.4548 -45.4547 -45.4547 -45.4547 -45.4547 -45.3689 -45.3689 -45.3688 -45.3688 -23.0522 -23.0522 -23.0522 -23.0522 -23.0522 -23.0522 -23.0521 -23.0521 -22.9805 -22.9805 -22.9805 -22.9805 -21.0282 -21.0282 -21.0282 -21.0282 -21.0102 -21.0101 -21.0100 -21.0100 -20.9924 -20.9924 -20.9924 -20.9924 -20.8869 -20.8869 -20.8869 -20.8869 -20.8523 -20.8523 -20.8523 -20.8523 -20.8392 -20.8392 -20.8392 -20.8392 -12.7044 -12.7044 -12.7044 -12.7044 -12.7022 -12.7022 -12.7019 -12.7019 -11.6743 -11.6743 -11.6743 -11.6743 -11.6711 -11.6711 -11.6710 -11.6710 -11.6616 -11.6616 -11.6614 -11.6614 -3.8770 -3.8770 -3.7993 -3.7993 -3.6070 -3.6060 -3.6042 -3.6028 -3.5705 -3.5692 -3.5679 -3.5662 -3.3831 -3.3831 -3.2830 -3.2830 -3.1426 -3.1409 -3.1403 -3.1384 -3.0940 -3.0925 -3.0925 -3.0908 1.8837 1.8838 2.0601 2.0601 3.8150 3.8150 4.0069 4.0140 4.0224 4.0292 4.1573 4.1574 4.1763 4.1821 4.1846 4.1899 4.8993 4.8997 4.9987 5.0001 5.0166 5.0187 5.0215 5.0237 5.0506 5.0545 5.0577 5.0624 5.2714 5.2718 5.2792 5.2796 5.3401 5.3402 5.3408 5.3413 6.1782 6.1809 6.2003 6.2021 6.3790 6.3804 6.3808 6.3821 6.4999 6.5009 6.5565 6.5570 6.5674 6.5684 6.7263 6.7371 6.7626 6.7740 6.7829 6.7833 7.0520 7.0709 7.0822 7.1007 7.4874 7.4879 7.4906 7.4911 7.5285 7.5293 7.5326 7.5339 7.6362 7.6370 7.6499 7.6517 7.8297 7.8307 8.2630 8.2631 8.6638 8.6755 8.6962 8.7069 8.7697 8.7698 8.8181 8.8255 8.8309 8.8377 8.8783 8.8784 11.1850 11.1957 11.3300 11.3408 11.4572 11.4655 11.6283 11.6305 11.6658 11.6750 11.6789 11.6932 11.9584 11.9606 11.9787 11.9799 12.0201 12.0229 12.0230 12.0261 12.0347 12.0349 12.0445 12.0454 12.4994 12.5133 12.5334 12.5395 12.7621 12.7624 12.7791 12.7853 12.9216 12.9236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4785 ev ! total energy = -1286.92657293 Ry Harris-Foulkes estimate = -1286.92657293 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -580.27930240 Ry hartree contribution = 368.22100864 Ry xc contribution = -269.42165014 Ry ewald contribution = -805.44631083 Ry smearing contrib. (-TS) = -0.00031820 Ry convergence has been achieved in 11 iterations Writing output data file Nb3SnS6.save init_run : 14.54s CPU 9.66s WALL ( 1 calls) electrons : 389.16s CPU 291.73s WALL ( 1 calls) Called by init_run: wfcinit : 12.35s CPU 8.37s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 307.15s CPU 248.24s WALL ( 12 calls) sum_band : 71.41s CPU 37.28s WALL ( 12 calls) v_of_rho : 0.62s CPU 0.32s WALL ( 12 calls) v_h : 0.11s CPU 0.06s WALL ( 12 calls) v_xc : 0.51s CPU 0.26s WALL ( 12 calls) newd : 10.04s CPU 5.82s WALL ( 12 calls) mix_rho : 0.33s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.01s CPU 0.54s WALL ( 350 calls) cegterg : 291.44s CPU 240.14s WALL ( 168 calls) Called by sum_band: sum_band:bec : 14.37s CPU 7.30s WALL ( 168 calls) addusdens : 2.91s CPU 1.77s WALL ( 12 calls) Called by *egterg: h_psi : 181.61s CPU 127.86s WALL ( 871 calls) s_psi : 24.50s CPU 24.33s WALL ( 871 calls) g_psi : 0.16s CPU 0.17s WALL ( 689 calls) cdiaghg : 66.08s CPU 66.40s WALL ( 843 calls) cegterg:over : 11.17s CPU 11.14s WALL ( 689 calls) cegterg:upda : 7.92s CPU 7.90s WALL ( 689 calls) cegterg:last : 3.06s CPU 3.08s WALL ( 168 calls) cdiaghg:chol : 3.42s CPU 3.54s WALL ( 843 calls) cdiaghg:inve : 2.89s CPU 2.83s WALL ( 843 calls) cdiaghg:para : 5.68s CPU 5.83s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 134.29s CPU 88.34s WALL ( 871 calls) h_psi:vnl : 46.76s CPU 39.11s WALL ( 871 calls) add_vuspsi : 23.50s CPU 20.62s WALL ( 871 calls) General routines calbec : 39.59s CPU 26.82s WALL ( 1039 calls) fft : 1.22s CPU 0.67s WALL ( 366 calls) ffts : 0.16s CPU 0.09s WALL ( 96 calls) fftw : 163.08s CPU 102.56s WALL ( 464848 calls) interpolate : 0.32s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 99.49s CPU 67.78s WALL ( 465310 calls) PWSCF : 6m55.08s CPU 5m30.76s WALL This run was terminated on: 17:18:52 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=