Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 35 10 9385 1501 228 Max 120 36 12 9392 1532 234 Sum 4309 1281 365 337977 54777 8327 bravais-lattice index = 14 lattice parameter (alat) = 6.4780 a.u. unit-cell volume = 1219.1550 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.477981 celldm(2)= 1.995041 celldm(3)= 2.247958 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.995041 0.000000 ) a(3) = ( 0.000000 0.000000 2.247958 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.501243 -0.000000 ) b(3) = ( 0.000000 0.000000 0.444848 ) PseudoPot. # 1 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. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Nb 13.00 92.90640 Nb( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9975204 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1239790 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9975204 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.1239790 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9975204 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.1239790 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9975204 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1239790 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1482827), wk = 0.0317460 k( 3) = ( 0.0000000 0.1670810 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1670810 0.1482827), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.1482827), wk = 0.0634921 k( 7) = ( 0.1428571 0.1670810 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1670810 0.1482827), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.1482827), wk = 0.0634921 k( 11) = ( 0.2857143 0.1670810 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1670810 0.1482827), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.1482827), wk = 0.0634921 k( 15) = ( 0.4285714 0.1670810 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1670810 0.1482827), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 337977 G-vectors FFT dimensions: ( 54, 108, 120) Smooth grid: 54777 G-vectors FFT dimensions: ( 30, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 412, 148) NL pseudopotentials 1.28 Mb ( 206, 408) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 9390) G-vector shells 0.04 Mb ( 4612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.72 Mb ( 412, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.84 Mb ( 408, 2, 148) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 123.99043, renormalised to 124.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 57.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 = 4.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -1110.97614681 Ry Harris-Foulkes estimate = -1111.34883421 Ry estimated scf accuracy < 0.51965973 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 5.1 total cpu time spent up to now is 44.6 secs total energy = -1110.16165316 Ry Harris-Foulkes estimate = -1111.92861079 Ry estimated scf accuracy < 8.79673686 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 5.5 total cpu time spent up to now is 62.5 secs total energy = -1111.05632624 Ry Harris-Foulkes estimate = -1111.37292153 Ry estimated scf accuracy < 1.90266938 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 4.4 total cpu time spent up to now is 74.3 secs total energy = -1111.21308223 Ry Harris-Foulkes estimate = -1111.22621771 Ry estimated scf accuracy < 0.03577552 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 6.7 total cpu time spent up to now is 90.9 secs total energy = -1111.22122822 Ry Harris-Foulkes estimate = -1111.22191266 Ry estimated scf accuracy < 0.00208531 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 6.3 total cpu time spent up to now is 106.0 secs total energy = -1111.22165571 Ry Harris-Foulkes estimate = -1111.22173135 Ry estimated scf accuracy < 0.00024135 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.9 total cpu time spent up to now is 117.2 secs total energy = -1111.22169399 Ry Harris-Foulkes estimate = -1111.22171049 Ry estimated scf accuracy < 0.00005021 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 4.1 total cpu time spent up to now is 128.7 secs total energy = -1111.22170250 Ry Harris-Foulkes estimate = -1111.22170426 Ry estimated scf accuracy < 0.00000420 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 4.2 total cpu time spent up to now is 141.1 secs total energy = -1111.22170375 Ry Harris-Foulkes estimate = -1111.22170387 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 2.7 total cpu time spent up to now is 150.7 secs total energy = -1111.22170378 Ry Harris-Foulkes estimate = -1111.22170381 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 4.4 total cpu time spent up to now is 162.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6839 PWs) bands (ev): -47.9350 -47.9350 -47.9345 -47.9345 -47.9135 -47.9135 -47.9134 -47.9134 -38.9500 -38.9500 -38.9437 -38.9437 -38.9257 -38.9257 -38.9190 -38.9190 -22.3660 -22.3660 -22.3616 -22.3616 -22.3184 -22.3184 -22.3159 -22.3159 -21.5451 -21.5451 -21.5417 -21.5417 -21.5380 -21.5380 -21.5348 -21.5348 -21.5281 -21.5281 -21.5235 -21.5235 -21.4409 -21.4409 -21.4396 -21.4396 -16.5289 -16.5289 -16.5036 -16.5036 -16.4680 -16.4680 -16.4336 -16.4336 -14.4960 -14.4960 -14.4498 -14.4498 -14.4439 -14.4439 -14.3824 -14.3824 -14.3755 -14.3755 -14.3558 -14.3558 -14.2555 -14.2555 -14.2537 -14.2537 3.4864 3.4864 4.4028 4.4028 4.8215 4.8215 5.0425 5.0425 9.5730 9.5730 10.1474 10.1474 10.3522 10.3522 10.3844 10.3844 11.6019 11.6019 12.0189 12.0189 12.2682 12.2682 12.3938 12.3938 12.6203 12.6203 12.6428 12.6428 12.8617 12.8617 13.0724 13.0724 13.3841 13.3841 14.0390 14.0390 14.2331 14.2331 14.3970 14.3970 14.5688 14.5688 14.7363 14.7363 14.8165 14.8165 15.2197 15.2197 15.3688 15.3688 15.5224 15.5224 15.6343 15.6343 15.7034 15.7034 15.8522 15.8522 16.1415 16.1415 16.2738 16.2738 16.2840 16.2840 16.3223 16.3223 16.4391 16.4391 16.4566 16.4566 16.8641 16.8641 16.9562 16.9562 17.1566 17.1566 17.2720 17.2720 17.4582 17.4582 17.6441 17.6441 17.7356 17.7356 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 0.9080 0.9080 0.8235 0.8235 0.2186 0.2186 0.0001 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 k = 0.0000 0.0000 0.1483 ( 6822 PWs) bands (ev): -47.9349 -47.9349 -47.9347 -47.9347 -47.9135 -47.9135 -47.9134 -47.9134 -38.9488 -38.9488 -38.9458 -38.9458 -38.9233 -38.9233 -38.9202 -38.9202 -22.3649 -22.3649 -22.3627 -22.3627 -22.3177 -22.3177 -22.3165 -22.3165 -21.5437 -21.5437 -21.5417 -21.5417 -21.5381 -21.5381 -21.5364 -21.5364 -21.5268 -21.5268 -21.5246 -21.5246 -21.4406 -21.4406 -21.4399 -21.4399 -16.5243 -16.5243 -16.5127 -16.5127 -16.4565 -16.4565 -16.4403 -16.4403 -14.4897 -14.4897 -14.4725 -14.4725 -14.4181 -14.4181 -14.3948 -14.3948 -14.3668 -14.3668 -14.3585 -14.3585 -14.2567 -14.2567 -14.2558 -14.2558 3.6826 3.6826 4.1311 4.1311 4.8842 4.8842 5.0011 5.0011 9.7586 9.7586 10.1311 10.1311 10.5234 10.5234 10.6092 10.6092 11.1193 11.1193 11.5335 11.5335 12.3108 12.3108 12.4858 12.4858 12.5631 12.5631 12.7343 12.7343 13.1925 13.1925 13.2650 13.2650 13.3616 13.3616 13.9374 13.9374 14.0488 14.0488 14.1508 14.1508 14.4795 14.4795 14.7194 14.7194 15.0272 15.0272 15.1699 15.1699 15.3192 15.3192 15.4175 15.4175 15.6093 15.6093 15.6232 15.6232 15.8350 15.8350 15.8478 15.8478 16.1874 16.1874 16.4108 16.4108 16.5637 16.5637 16.8405 16.8405 16.9601 16.9601 17.1270 17.1270 17.1963 17.1963 17.2522 17.2522 17.3024 17.3024 17.4041 17.4041 17.7162 17.7163 17.7887 17.7887 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 0.9998 0.9998 0.0004 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 0.0000 0.0000 k = 0.0000 0.1671-0.0000 ( 6850 PWs) bands (ev): -47.9348 -47.9348 -47.9346 -47.9346 -47.9135 -47.9135 -47.9135 -47.9135 -38.9485 -38.9485 -38.9455 -38.9455 -38.9239 -38.9239 -38.9207 -38.9207 -22.3650 -22.3650 -22.3628 -22.3628 -22.3176 -22.3176 -22.3164 -22.3164 -21.5440 -21.5440 -21.5420 -21.5420 -21.5382 -21.5382 -21.5362 -21.5362 -21.5268 -21.5268 -21.5246 -21.5246 -21.4402 -21.4402 -21.4396 -21.4396 -16.5224 -16.5224 -16.5098 -16.5098 -16.4593 -16.4593 -16.4422 -16.4422 -14.4824 -14.4824 -14.4569 -14.4569 -14.4319 -14.4319 -14.3962 -14.3962 -14.3758 -14.3758 -14.3622 -14.3622 -14.2546 -14.2546 -14.2538 -14.2538 3.7676 3.7676 4.4206 4.4206 4.5578 4.5578 4.8778 4.8778 9.8090 9.8090 9.8835 9.8835 10.1595 10.1595 11.2125 11.2125 11.3870 11.3870 11.8024 11.8024 12.2026 12.2026 12.2985 12.2985 12.4626 12.4626 12.8617 12.8617 12.9408 12.9408 13.2572 13.2572 13.6892 13.6892 13.7417 13.7417 13.8460 13.8460 14.2018 14.2018 14.7830 14.7830 14.9375 14.9375 15.0272 15.0272 15.0587 15.0587 15.1199 15.1199 15.3510 15.3510 15.4927 15.4927 15.5947 15.5947 15.8208 15.8208 16.2035 16.2035 16.3432 16.3432 16.4381 16.4381 16.5595 16.5595 16.5911 16.5911 16.8934 16.8934 16.9788 16.9788 17.0078 17.0078 17.0301 17.0301 17.0860 17.0860 17.4462 17.4462 17.5369 17.5369 17.9025 17.9025 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 0.9994 0.9994 0.0569 0.0569 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1671 0.1483 ( 6849 PWs) bands (ev): -47.9348 -47.9348 -47.9347 -47.9347 -47.9135 -47.9135 -47.9135 -47.9135 -38.9480 -38.9480 -38.9465 -38.9465 -38.9229 -38.9229 -38.9213 -38.9213 -22.3645 -22.3645 -22.3634 -22.3634 -22.3173 -22.3173 -22.3167 -22.3167 -21.5435 -21.5435 -21.5424 -21.5424 -21.5376 -21.5376 -21.5365 -21.5365 -21.5265 -21.5265 -21.5253 -21.5253 -21.4401 -21.4401 -21.4398 -21.4398 -16.5195 -16.5195 -16.5133 -16.5133 -16.4546 -16.4546 -16.4461 -16.4461 -14.4778 -14.4778 -14.4663 -14.4663 -14.4197 -14.4197 -14.4034 -14.4034 -14.3714 -14.3714 -14.3648 -14.3648 -14.2556 -14.2556 -14.2552 -14.2552 3.9415 3.9415 4.3303 4.3303 4.5336 4.5336 4.7641 4.7641 9.9301 9.9301 10.0441 10.0441 10.2791 10.2791 10.7455 10.7455 11.5360 11.5360 11.7643 11.7643 12.0210 12.0210 12.3135 12.3135 12.5386 12.5386 12.7716 12.7716 13.0610 13.0610 13.4404 13.4404 13.5257 13.5257 13.6180 13.6180 13.9650 13.9650 14.2037 14.2037 14.7109 14.7109 14.7700 14.7700 14.9586 14.9586 15.0781 15.0781 15.2662 15.2662 15.3370 15.3370 15.4883 15.4883 15.7583 15.7583 16.0045 16.0045 16.1609 16.1609 16.3711 16.3711 16.5224 16.5224 16.6357 16.6357 16.6666 16.6666 16.7760 16.7760 17.0277 17.0277 17.0390 17.0390 17.0530 17.0530 17.1980 17.1980 17.3309 17.3309 17.6898 17.6898 17.8737 17.8737 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 6841 PWs) bands (ev): -47.9334 -47.9334 -47.9330 -47.9330 -47.9140 -47.9140 -47.9140 -47.9140 -38.9465 -38.9465 -38.9403 -38.9403 -38.9246 -38.9246 -38.9178 -38.9178 -22.3654 -22.3654 -22.3622 -22.3622 -22.3229 -22.3229 -22.3205 -22.3205 -21.5518 -21.5518 -21.5495 -21.5495 -21.5430 -21.5430 -21.5395 -21.5395 -21.5199 -21.5199 -21.5163 -21.5163 -21.4456 -21.4456 -21.4443 -21.4443 -16.5327 -16.5327 -16.5081 -16.5081 -16.4778 -16.4778 -16.4455 -16.4455 -14.4990 -14.4990 -14.4611 -14.4611 -14.4469 -14.4469 -14.3953 -14.3953 -14.3888 -14.3888 -14.3637 -14.3637 -14.2709 -14.2709 -14.2678 -14.2678 3.7184 3.7184 4.5715 4.5715 4.8494 4.8494 5.0602 5.0602 9.8313 9.8313 10.3726 10.3726 10.4569 10.4569 10.6308 10.6308 11.7555 11.7555 11.8798 11.8798 12.1192 12.1192 12.1730 12.1730 12.2021 12.2021 12.3425 12.3425 12.3953 12.3953 12.4293 12.4293 13.6324 13.6324 13.9387 13.9387 14.2664 14.2664 14.2913 14.2913 14.5345 14.5345 14.6777 14.6777 14.6866 14.6866 15.1035 15.1035 15.1324 15.1324 15.4063 15.4063 15.4691 15.4691 15.7204 15.7204 15.8413 15.8413 15.9686 15.9686 16.0447 16.0447 16.4539 16.4539 16.6084 16.6084 16.6819 16.6819 16.7936 16.7936 16.9381 16.9381 17.0722 17.0722 17.2227 17.2227 17.4495 17.4495 17.7219 17.7219 17.8236 17.8236 17.8962 17.8962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1483 ( 6820 PWs) bands (ev): -47.9333 -47.9333 -47.9331 -47.9331 -47.9140 -47.9140 -47.9140 -47.9140 -38.9453 -38.9453 -38.9423 -38.9423 -38.9223 -38.9223 -38.9189 -38.9189 -22.3646 -22.3646 -22.3630 -22.3630 -22.3223 -22.3223 -22.3210 -22.3210 -21.5516 -21.5516 -21.5495 -21.5495 -21.5425 -21.5425 -21.5402 -21.5402 -21.5190 -21.5190 -21.5172 -21.5172 -21.4457 -21.4457 -21.4443 -21.4443 -16.5284 -16.5284 -16.5172 -16.5172 -16.4667 -16.4667 -16.4516 -16.4516 -14.4955 -14.4955 -14.4727 -14.4727 -14.4373 -14.4373 -14.3983 -14.3983 -14.3844 -14.3844 -14.3639 -14.3639 -14.2716 -14.2716 -14.2700 -14.2700 3.9009 3.9009 4.3172 4.3172 4.9111 4.9111 5.0243 5.0243 10.0446 10.0446 10.4220 10.4220 10.5589 10.5589 10.8031 10.8031 11.1868 11.1868 11.5752 11.5752 12.0574 12.0574 12.1969 12.1969 12.2183 12.2183 12.2413 12.2413 12.6471 12.6471 12.6984 12.6984 13.6167 13.6167 13.9054 13.9054 14.1470 14.1470 14.2055 14.2055 14.3633 14.3633 14.5894 14.5894 14.7332 14.7332 15.0390 15.0390 15.2167 15.2167 15.2917 15.2917 15.5541 15.5541 15.6242 15.6242 16.1806 16.1806 16.2822 16.2822 16.3638 16.3638 16.5071 16.5071 16.5893 16.5893 16.6962 16.6962 16.7315 16.7315 17.0302 17.0302 17.2059 17.2059 17.3966 17.3966 17.4600 17.4600 17.5175 17.5175 17.7201 17.7201 17.8011 17.8011 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 0.9999 0.9999 0.8419 0.8419 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1671-0.0000 ( 6837 PWs) bands (ev): -47.9333 -47.9333 -47.9331 -47.9331 -47.9140 -47.9140 -47.9140 -47.9140 -38.9449 -38.9449 -38.9418 -38.9418 -38.9228 -38.9228 -38.9196 -38.9196 -22.3647 -22.3647 -22.3631 -22.3631 -22.3224 -22.3224 -22.3208 -22.3208 -21.5524 -21.5524 -21.5494 -21.5494 -21.5421 -21.5421 -21.5400 -21.5400 -21.5192 -21.5192 -21.5173 -21.5173 -21.4450 -21.4450 -21.4444 -21.4444 -16.5266 -16.5266 -16.5141 -16.5141 -16.4696 -16.4696 -16.4534 -16.4534 -14.4860 -14.4860 -14.4613 -14.4613 -14.4432 -14.4432 -14.4105 -14.4105 -14.3845 -14.3845 -14.3703 -14.3703 -14.2706 -14.2706 -14.2683 -14.2683 3.9661 3.9661 4.5240 4.5240 4.6936 4.6936 4.9382 4.9382 10.0213 10.0213 10.1043 10.1043 10.3020 10.3020 11.2596 11.2596 11.3391 11.3391 11.7992 11.7992 12.1504 12.1504 12.1603 12.1603 12.2030 12.2030 12.3372 12.3372 12.4682 12.4682 12.5383 12.5383 13.7712 13.7712 13.9156 13.9156 14.1731 14.1731 14.4099 14.4099 14.4577 14.4577 14.7166 14.7166 14.7696 14.7696 15.0195 15.0195 15.0681 15.0681 15.1564 15.1564 15.3639 15.3639 15.4707 15.4707 15.8663 15.8663 16.1913 16.1913 16.3550 16.3550 16.6144 16.6144 16.7388 16.7388 16.8443 16.8443 16.9224 16.9224 16.9374 16.9374 17.0834 17.0834 17.1982 17.1982 17.3836 17.3836 17.4430 17.4430 17.8187 17.8187 18.0085 18.0085 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 0.9998 0.9998 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1671 0.1483 ( 6840 PWs) bands (ev): -47.9332 -47.9332 -47.9331 -47.9331 -47.9140 -47.9140 -47.9140 -47.9140 -38.9443 -38.9443 -38.9429 -38.9429 -38.9218 -38.9218 -38.9202 -38.9202 -22.3643 -22.3643 -22.3635 -22.3635 -22.3220 -22.3220 -22.3212 -22.3212 -21.5516 -21.5516 -21.5499 -21.5499 -21.5419 -21.5419 -21.5406 -21.5406 -21.5188 -21.5188 -21.5178 -21.5178 -21.4450 -21.4450 -21.4443 -21.4443 -16.5238 -16.5238 -16.5177 -16.5177 -16.4651 -16.4651 -16.4571 -16.4571 -14.4836 -14.4836 -14.4680 -14.4680 -14.4364 -14.4364 -14.4121 -14.4121 -14.3825 -14.3825 -14.3714 -14.3714 -14.2711 -14.2711 -14.2699 -14.2699 4.1269 4.1269 4.4844 4.4844 4.6277 4.6277 4.8378 4.8378 10.1536 10.1536 10.2426 10.2426 10.4613 10.4613 10.8220 10.8220 11.4988 11.4988 11.6265 11.6265 11.9056 11.9056 12.1863 12.1863 12.2436 12.2436 12.3864 12.3864 12.5563 12.5563 12.5902 12.5902 13.8300 13.8300 13.9296 13.9296 14.1755 14.1755 14.2487 14.2487 14.3635 14.3635 14.5019 14.5019 14.6889 14.6889 14.7315 14.7315 15.2499 15.2499 15.3980 15.3980 15.5723 15.5723 15.8990 15.8990 16.1202 16.1202 16.1659 16.1659 16.3198 16.3198 16.5190 16.5190 16.7325 16.7325 16.8139 16.8139 16.9114 16.9114 17.0753 17.0753 17.1146 17.1146 17.3253 17.3253 17.3957 17.3957 17.5609 17.5609 17.7822 17.7822 17.8746 17.8746 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 0.2519 0.2519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 6860 PWs) bands (ev): -47.9292 -47.9292 -47.9289 -47.9289 -47.9158 -47.9158 -47.9158 -47.9158 -38.9380 -38.9380 -38.9317 -38.9317 -38.9230 -38.9230 -38.9160 -38.9160 -22.3628 -22.3628 -22.3625 -22.3625 -22.3349 -22.3349 -22.3320 -22.3320 -21.5641 -21.5641 -21.5605 -21.5605 -21.5514 -21.5514 -21.5500 -21.5500 -21.5063 -21.5063 -21.5040 -21.5040 -21.4576 -21.4576 -21.4561 -21.4561 -16.5406 -16.5406 -16.5175 -16.5175 -16.5025 -16.5025 -16.4747 -16.4747 -14.5173 -14.5173 -14.4892 -14.4892 -14.4728 -14.4728 -14.4436 -14.4436 -14.3826 -14.3826 -14.3691 -14.3691 -14.3024 -14.3024 -14.2908 -14.2908 4.3356 4.3356 4.9170 4.9170 4.9892 4.9892 5.0823 5.0823 10.1693 10.1693 10.8350 10.8350 10.9103 10.9103 10.9719 10.9719 11.0218 11.0218 11.1255 11.1255 11.5022 11.5022 11.6874 11.6874 11.9474 11.9474 12.0117 12.0117 12.1250 12.1250 12.1790 12.1790 13.9139 13.9139 13.9684 13.9684 14.0648 14.0648 14.3131 14.3131 14.4195 14.4195 14.5081 14.5081 14.7970 14.7970 14.8935 14.8935 14.9771 14.9771 15.1381 15.1381 15.2385 15.2385 15.2576 15.2576 15.4868 15.4868 16.0545 16.0545 16.1480 16.1480 16.4619 16.4619 17.0117 17.0117 17.1248 17.1248 17.3788 17.3788 17.3947 17.3947 17.5141 17.5141 17.5780 17.5780 17.6092 17.6092 17.8178 17.8178 17.8489 17.8489 17.9299 17.9299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1483 ( 6856 PWs) bands (ev): -47.9291 -47.9291 -47.9290 -47.9290 -47.9158 -47.9158 -47.9158 -47.9158 -38.9370 -38.9370 -38.9339 -38.9339 -38.9205 -38.9205 -38.9173 -38.9173 -22.3630 -22.3630 -22.3624 -22.3624 -22.3341 -22.3341 -22.3327 -22.3327 -21.5633 -21.5633 -21.5615 -21.5615 -21.5512 -21.5512 -21.5502 -21.5502 -21.5062 -21.5062 -21.5040 -21.5040 -21.4573 -21.4573 -21.4565 -21.4565 -16.5370 -16.5370 -16.5271 -16.5271 -16.4918 -16.4918 -16.4796 -16.4796 -14.5158 -14.5158 -14.4914 -14.4914 -14.4727 -14.4727 -14.4456 -14.4456 -14.3775 -14.3775 -14.3704 -14.3704 -14.3003 -14.3003 -14.2941 -14.2941 4.4738 4.4738 4.7833 4.7833 4.9736 4.9736 5.0725 5.0725 10.3312 10.3312 10.7075 10.7075 10.8211 10.8211 11.0755 11.0755 11.1853 11.1853 11.2834 11.2834 11.3913 11.3913 11.5637 11.5637 11.7470 11.7470 11.8328 11.8328 12.1329 12.1329 12.2801 12.2801 13.9406 13.9406 13.9604 13.9604 14.1005 14.1005 14.1954 14.1954 14.3191 14.3191 14.5183 14.5183 14.8020 14.8020 14.8351 14.8351 14.9613 14.9613 15.0596 15.0596 15.5215 15.5215 15.5729 15.5729 15.9199 15.9199 15.9264 15.9264 16.3607 16.3607 16.4568 16.4568 16.7106 16.7106 17.0320 17.0320 17.1505 17.1505 17.2518 17.2518 17.2743 17.2743 17.4296 17.4296 17.8523 17.8523 17.8875 17.8875 18.0280 18.0280 18.1448 18.1448 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 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1671-0.0000 ( 6847 PWs) bands (ev): -47.9291 -47.9291 -47.9290 -47.9290 -47.9158 -47.9158 -47.9158 -47.9158 -38.9364 -38.9364 -38.9333 -38.9333 -38.9210 -38.9210 -38.9178 -38.9178 -22.3629 -22.3629 -22.3626 -22.3626 -22.3344 -22.3344 -22.3323 -22.3323 -21.5646 -21.5646 -21.5607 -21.5607 -21.5508 -21.5508 -21.5501 -21.5501 -21.5060 -21.5060 -21.5046 -21.5046 -21.4572 -21.4572 -21.4562 -21.4562 -16.5350 -16.5350 -16.5231 -16.5231 -16.4954 -16.4954 -16.4815 -16.4815 -14.5063 -14.5063 -14.4861 -14.4861 -14.4742 -14.4742 -14.4528 -14.4528 -14.3797 -14.3797 -14.3732 -14.3732 -14.3013 -14.3013 -14.2953 -14.2953 4.4801 4.4801 4.7712 4.7712 5.0155 5.0155 5.0629 5.0629 10.3679 10.3679 10.3847 10.3847 10.4755 10.4755 10.9980 10.9980 11.1910 11.1910 11.3362 11.3362 11.7069 11.7069 11.8956 11.8956 11.9334 11.9334 11.9713 11.9713 12.0696 12.0696 12.2450 12.2450 13.8383 13.8383 14.0253 14.0253 14.0901 14.0901 14.1948 14.1948 14.3565 14.3565 14.4958 14.4958 14.7320 14.7320 14.7895 14.7895 14.8637 14.8637 15.0332 15.0332 15.0930 15.0930 15.1623 15.1623 16.2025 16.2025 16.3690 16.3690 16.4175 16.4175 16.5860 16.5860 16.8383 16.8383 17.1204 17.1204 17.1888 17.1888 17.2023 17.2023 17.5163 17.5163 17.5475 17.5475 17.7106 17.7106 17.7552 17.7552 18.0009 18.0009 18.0907 18.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0089 0.0089 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1671 0.1483 ( 6856 PWs) bands (ev): -47.9291 -47.9291 -47.9290 -47.9290 -47.9158 -47.9158 -47.9158 -47.9158 -38.9358 -38.9358 -38.9343 -38.9343 -38.9201 -38.9201 -38.9184 -38.9184 -22.3629 -22.3629 -22.3626 -22.3626 -22.3339 -22.3339 -22.3328 -22.3328 -21.5635 -21.5635 -21.5615 -21.5615 -21.5508 -21.5508 -21.5503 -21.5503 -21.5058 -21.5058 -21.5047 -21.5047 -21.4570 -21.4570 -21.4564 -21.4564 -16.5326 -16.5326 -16.5268 -16.5268 -16.4912 -16.4912 -16.4844 -16.4844 -14.5058 -14.5058 -14.4903 -14.4903 -14.4706 -14.4706 -14.4533 -14.4533 -14.3776 -14.3776 -14.3741 -14.3741 -14.3002 -14.3002 -14.2970 -14.2970 4.5993 4.5993 4.8437 4.8437 4.8647 4.8647 5.0038 5.0038 10.3823 10.3823 10.4966 10.4966 10.6479 10.6479 10.8942 10.8942 11.1177 11.1177 11.2630 11.2630 11.6175 11.6175 11.7434 11.7434 11.8578 11.8578 11.9931 11.9931 12.1665 12.1665 12.2603 12.2603 13.9506 13.9506 13.9854 13.9854 14.1109 14.1109 14.1302 14.1302 14.3178 14.3178 14.4320 14.4320 14.5107 14.5107 14.7815 14.7815 15.0325 15.0325 15.0800 15.0800 15.3058 15.3058 15.5497 15.5497 16.0270 16.0270 16.3174 16.3174 16.5194 16.5194 16.6274 16.6274 16.8482 16.8482 17.1126 17.1126 17.2492 17.2492 17.3196 17.3196 17.4897 17.4897 17.5462 17.5462 17.7230 17.7230 17.7625 17.7625 17.9323 17.9323 18.0998 18.0998 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 0.2868 0.2868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 6844 PWs) bands (ev): -47.9239 -47.9239 -47.9238 -47.9238 -47.9191 -47.9191 -47.9191 -47.9191 -38.9289 -38.9289 -38.9235 -38.9235 -38.9225 -38.9225 -38.9169 -38.9169 -22.3590 -22.3590 -22.3566 -22.3566 -22.3489 -22.3489 -22.3456 -22.3456 -21.5691 -21.5691 -21.5659 -21.5659 -21.5622 -21.5622 -21.5607 -21.5607 -21.4897 -21.4897 -21.4890 -21.4890 -21.4733 -21.4733 -21.4715 -21.4715 -16.5424 -16.5424 -16.5288 -16.5288 -16.5200 -16.5200 -16.5050 -16.5050 -14.5338 -14.5338 -14.5234 -14.5234 -14.4976 -14.4976 -14.4883 -14.4883 -14.3669 -14.3669 -14.3513 -14.3513 -14.3266 -14.3266 -14.3121 -14.3121 4.9970 4.9970 5.0546 5.0546 5.0612 5.0612 5.3226 5.3226 9.8919 9.8919 9.9163 9.9163 10.3545 10.3545 10.7091 10.7091 11.1593 11.1593 11.2735 11.2735 11.8083 11.8083 11.8561 11.8561 11.9265 11.9265 12.0787 12.0787 12.1244 12.1244 12.3884 12.3884 13.9463 13.9463 13.9713 13.9713 13.9856 13.9856 14.0089 14.0089 14.3308 14.3308 14.3502 14.3502 14.4782 14.4782 14.5944 14.5944 14.8946 14.8946 15.0160 15.0160 15.1657 15.1657 15.2301 15.2301 16.1665 16.1665 16.2528 16.2528 16.3613 16.3613 16.5068 16.5068 17.3199 17.3199 17.3726 17.3726 17.4304 17.4304 17.4616 17.4616 17.5312 17.5312 17.6086 17.6086 17.6874 17.6874 17.7685 17.7685 18.2506 18.2506 18.2819 18.2819 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 0.9789 0.9789 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1483 ( 6874 PWs) bands (ev): -47.9239 -47.9239 -47.9238 -47.9238 -47.9191 -47.9191 -47.9191 -47.9191 -38.9283 -38.9283 -38.9261 -38.9261 -38.9201 -38.9201 -38.9179 -38.9179 -22.3585 -22.3585 -22.3573 -22.3573 -22.3479 -22.3479 -22.3463 -22.3463 -21.5683 -21.5683 -21.5663 -21.5663 -21.5621 -21.5621 -21.5612 -21.5612 -21.4907 -21.4907 -21.4879 -21.4879 -21.4734 -21.4734 -21.4714 -21.4714 -16.5403 -16.5403 -16.5344 -16.5344 -16.5142 -16.5142 -16.5076 -16.5076 -14.5326 -14.5326 -14.5231 -14.5231 -14.4992 -14.4992 -14.4906 -14.4906 -14.3628 -14.3628 -14.3545 -14.3545 -14.3224 -14.3224 -14.3147 -14.3147 5.0039 5.0039 5.0417 5.0417 5.1383 5.1383 5.2674 5.2674 9.7048 9.7048 9.7479 9.7479 10.7445 10.7445 10.9918 10.9918 11.1582 11.1582 11.1811 11.1811 11.5709 11.5709 11.6329 11.6329 11.9210 11.9210 12.0146 12.0146 12.2299 12.2299 12.3743 12.3743 13.8751 13.8751 13.9315 13.9315 13.9459 13.9459 13.9646 13.9646 14.4243 14.4243 14.5525 14.5525 14.8689 14.8689 14.8898 14.8898 14.9259 14.9259 14.9987 14.9987 15.3627 15.3627 15.4174 15.4174 15.8005 15.8005 15.8186 15.8186 16.1277 16.1277 16.1421 16.1421 17.2241 17.2241 17.3552 17.3552 17.4075 17.4075 17.4579 17.4579 17.6106 17.6106 17.7112 17.7112 17.9410 17.9410 18.0190 18.0190 18.2206 18.2206 18.3317 18.3317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1671-0.0000 ( 6848 PWs) bands (ev): -47.9239 -47.9239 -47.9238 -47.9238 -47.9191 -47.9191 -47.9191 -47.9191 -38.9274 -38.9274 -38.9241 -38.9241 -38.9218 -38.9218 -38.9186 -38.9186 -22.3585 -22.3585 -22.3571 -22.3571 -22.3483 -22.3483 -22.3462 -22.3462 -21.5692 -21.5692 -21.5655 -21.5655 -21.5628 -21.5628 -21.5606 -21.5606 -21.4900 -21.4900 -21.4887 -21.4887 -21.4732 -21.4732 -21.4716 -21.4716 -16.5369 -16.5369 -16.5255 -16.5255 -16.5226 -16.5226 -16.5108 -16.5108 -14.5247 -14.5247 -14.5150 -14.5150 -14.5052 -14.5052 -14.4959 -14.4959 -14.3602 -14.3602 -14.3504 -14.3504 -14.3295 -14.3295 -14.3201 -14.3201 5.0148 5.0148 5.0446 5.0446 5.1204 5.1204 5.2509 5.2509 9.9791 9.9791 10.1229 10.1229 10.3834 10.3834 10.4139 10.4139 11.4378 11.4378 11.5385 11.5385 11.6358 11.6358 11.7789 11.7789 11.8234 11.8234 11.8417 11.8417 12.0362 12.0362 12.2163 12.2163 13.8228 13.8228 13.8583 13.8583 14.0194 14.0194 14.0255 14.0255 14.4285 14.4285 14.4623 14.4623 14.5570 14.5570 14.6447 14.6447 14.8188 14.8188 14.8891 14.8891 15.0497 15.0497 15.1170 15.1170 16.4420 16.4420 16.4553 16.4553 16.5174 16.5174 16.6492 16.6492 17.2395 17.2395 17.3671 17.3671 17.4886 17.4886 17.5716 17.5716 17.6859 17.6859 17.7404 17.7404 17.9318 17.9318 17.9975 17.9975 18.1368 18.1368 18.1694 18.1694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1671 0.1483 ( 6855 PWs) bands (ev): -47.9239 -47.9239 -47.9238 -47.9238 -47.9191 -47.9191 -47.9191 -47.9191 -38.9268 -38.9268 -38.9254 -38.9254 -38.9206 -38.9206 -38.9191 -38.9191 -22.3581 -22.3581 -22.3574 -22.3574 -22.3477 -22.3477 -22.3467 -22.3467 -21.5682 -21.5682 -21.5663 -21.5663 -21.5623 -21.5623 -21.5611 -21.5611 -21.4901 -21.4901 -21.4886 -21.4886 -21.4729 -21.4729 -21.4717 -21.4717 -16.5353 -16.5353 -16.5307 -16.5307 -16.5174 -16.5174 -16.5126 -16.5126 -14.5249 -14.5249 -14.5177 -14.5177 -14.5030 -14.5030 -14.4963 -14.4963 -14.3583 -14.3583 -14.3532 -14.3532 -14.3261 -14.3261 -14.3213 -14.3213 5.0381 5.0381 5.0907 5.0907 5.1093 5.1093 5.2071 5.2071 9.9193 9.9193 9.9730 9.9730 10.4690 10.4690 10.5769 10.5769 11.3026 11.3026 11.5421 11.5421 11.6116 11.6116 11.6467 11.6467 11.7926 11.7926 11.9110 11.9110 12.0536 12.0536 12.1628 12.1628 13.8664 13.8664 13.9628 13.9628 14.0145 14.0145 14.0789 14.0789 14.4650 14.4650 14.5226 14.5226 14.7245 14.7245 14.8172 14.8172 14.8795 14.8795 14.9131 14.9131 15.0469 15.0469 15.2130 15.2130 16.1107 16.1107 16.2146 16.2146 16.5489 16.5489 16.5653 16.5653 17.3261 17.3261 17.3893 17.3893 17.4692 17.4692 17.4947 17.4947 17.6710 17.6710 17.7480 17.7480 17.8299 17.8299 18.0089 18.0089 18.1489 18.1489 18.2820 18.2820 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.3050 ev ! total energy = -1111.22170380 Ry Harris-Foulkes estimate = -1111.22170381 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -294.65332103 Ry hartree contribution = 209.04058319 Ry xc contribution = -173.65572358 Ry ewald contribution = -851.95277343 Ry smearing contrib. (-TS) = -0.00046895 Ry convergence has been achieved in 11 iterations Writing output data file NbVP.save init_run : 4.72s CPU 5.13s WALL ( 1 calls) electrons : 146.12s CPU 154.50s WALL ( 1 calls) Called by init_run: wfcinit : 3.39s CPU 3.55s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 123.79s CPU 126.57s WALL ( 12 calls) sum_band : 17.72s CPU 20.66s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.19s WALL ( 12 calls) newd : 4.49s CPU 7.35s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.29s WALL ( 400 calls) cegterg : 118.42s CPU 121.02s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.85s WALL ( 192 calls) addusdens : 3.78s CPU 6.65s WALL ( 12 calls) Called by *egterg: h_psi : 53.51s CPU 54.48s WALL ( 1044 calls) s_psi : 11.20s CPU 11.24s WALL ( 1044 calls) g_psi : 0.08s CPU 0.13s WALL ( 836 calls) cdiaghg : 42.78s CPU 43.50s WALL ( 1012 calls) cegterg:over : 5.30s CPU 5.21s WALL ( 836 calls) cegterg:upda : 4.60s CPU 4.57s WALL ( 836 calls) cegterg:last : 1.48s CPU 1.47s WALL ( 192 calls) cdiaghg:chol : 2.74s CPU 2.81s WALL ( 1012 calls) cdiaghg:inve : 2.08s CPU 2.16s WALL ( 1012 calls) cdiaghg:para : 3.72s CPU 3.96s WALL ( 2024 calls) Called by h_psi: h_psi:vloc : 36.60s CPU 37.30s WALL ( 1044 calls) h_psi:vnl : 16.80s CPU 17.02s WALL ( 1044 calls) add_vuspsi : 9.21s CPU 9.46s WALL ( 1044 calls) General routines calbec : 10.18s CPU 10.19s WALL ( 1236 calls) fft : 0.53s CPU 0.57s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 37.43s CPU 37.98s WALL ( 383748 calls) interpolate : 0.12s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 15.19s CPU 15.52s WALL ( 384210 calls) PWSCF : 2m36.15s CPU 2m46.29s WALL This run was terminated on: 20:57:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=