Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:17:30 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 234 70 19 14250 2337 343 Max 235 71 20 14257 2362 346 Sum 8443 2539 703 513103 84499 12387 bravais-lattice index = 14 lattice parameter (alat) = 13.8568 a.u. unit-cell volume = 1881.3638 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.856789 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Cd 12.00 112.41100 Cd( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 513103 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 84499 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 628, 220) NL pseudopotentials 2.24 Mb ( 314, 468) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.11 Mb ( 14257) G-vector shells 0.02 Mb ( 1973) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.43 Mb ( 628, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 3.14 Mb ( 468, 2, 220) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 183.97922, renormalised to 184.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 29.9 secs total energy = -1323.93548136 Ry Harris-Foulkes estimate = -1330.28837524 Ry estimated scf accuracy < 8.27184398 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 5.0 total cpu time spent up to now is 67.8 secs total energy = -1316.14437819 Ry Harris-Foulkes estimate = -1337.02440122 Ry estimated scf accuracy < 75.68980779 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 4.3 total cpu time spent up to now is 97.9 secs total energy = -1328.33376132 Ry Harris-Foulkes estimate = -1329.91686006 Ry estimated scf accuracy < 4.59841718 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 115.6 secs total energy = -1328.58705528 Ry Harris-Foulkes estimate = -1328.75931675 Ry estimated scf accuracy < 0.85491522 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 6.5 total cpu time spent up to now is 148.5 secs total energy = -1328.74509033 Ry Harris-Foulkes estimate = -1328.82347764 Ry estimated scf accuracy < 0.37287084 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.3 total cpu time spent up to now is 165.4 secs total energy = -1328.71077110 Ry Harris-Foulkes estimate = -1328.75718838 Ry estimated scf accuracy < 0.14440562 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-05, avg # of iterations = 6.7 total cpu time spent up to now is 195.8 secs total energy = -1328.74062214 Ry Harris-Foulkes estimate = -1328.74857738 Ry estimated scf accuracy < 0.02811274 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.7 total cpu time spent up to now is 213.1 secs total energy = -1328.73831941 Ry Harris-Foulkes estimate = -1328.74201766 Ry estimated scf accuracy < 0.00986007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 6.2 total cpu time spent up to now is 241.1 secs total energy = -1328.74121959 Ry Harris-Foulkes estimate = -1328.74136388 Ry estimated scf accuracy < 0.00037592 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 5.6 total cpu time spent up to now is 275.6 secs total energy = -1328.74137492 Ry Harris-Foulkes estimate = -1328.74139265 Ry estimated scf accuracy < 0.00004273 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.4 total cpu time spent up to now is 296.6 secs total energy = -1328.74138217 Ry Harris-Foulkes estimate = -1328.74139138 Ry estimated scf accuracy < 0.00002933 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.1 total cpu time spent up to now is 314.4 secs total energy = -1328.74138371 Ry Harris-Foulkes estimate = -1328.74138561 Ry estimated scf accuracy < 0.00000607 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 3.9 total cpu time spent up to now is 338.8 secs total energy = -1328.74138548 Ry Harris-Foulkes estimate = -1328.74138572 Ry estimated scf accuracy < 0.00000056 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 3.4 total cpu time spent up to now is 360.2 secs total energy = -1328.74138560 Ry Harris-Foulkes estimate = -1328.74138561 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 5.2 total cpu time spent up to now is 396.3 secs total energy = -1328.74138562 Ry Harris-Foulkes estimate = -1328.74138562 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 1.8 total cpu time spent up to now is 413.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10489 PWs) bands (ev): -46.1250 -46.1250 -46.1100 -46.1100 -46.1100 -46.1100 -46.1099 -46.1099 -23.7821 -23.7821 -23.7821 -23.7821 -23.7383 -23.7383 -23.6676 -23.6676 -21.7791 -21.7791 -21.7791 -21.7791 -21.7573 -21.7573 -21.7486 -21.7486 -21.6025 -21.6025 -21.6025 -21.6025 -21.5411 -21.5411 -21.5411 -21.5411 -8.8243 -8.8243 -8.4009 -8.4009 -8.4009 -8.4009 -8.4009 -8.4009 -8.2109 -8.2109 -8.2109 -8.2109 -7.3113 -7.3113 -7.3112 -7.3112 -7.1703 -7.1703 -7.1688 -7.1688 -7.1687 -7.1687 -7.1174 -7.1174 -7.0708 -7.0708 -6.7808 -6.7808 2.0678 2.0678 2.0678 2.0678 2.2605 2.2605 2.2605 2.2605 2.2978 2.2978 2.3262 2.3262 2.3262 2.3262 2.5085 2.5085 2.7059 2.7059 2.7682 2.7682 2.7932 2.7932 2.7932 2.7932 2.8599 2.8599 2.8600 2.8600 2.9325 2.9325 3.0843 3.0843 3.0843 3.0843 3.2892 3.2892 3.3068 3.3068 3.3068 3.3068 3.8100 3.8100 3.8100 3.8100 3.8665 3.8665 3.9423 3.9423 4.0503 4.0503 4.0503 4.0503 4.1402 4.1402 4.1402 4.1402 4.1659 4.1659 4.4670 4.4670 5.8395 5.8395 5.8698 5.8698 5.8698 5.8698 6.0469 6.0469 6.2415 6.2415 6.2977 6.2977 6.2977 6.2977 6.5674 6.5674 6.5674 6.5674 6.9979 6.9979 6.9979 6.9979 7.1429 7.1429 7.1484 7.1484 7.1484 7.1484 7.3508 7.3508 7.3508 7.3508 7.3708 7.3708 7.3819 7.3819 7.4363 7.4363 7.4363 7.4363 7.4943 7.4943 7.4943 7.4943 7.5140 7.5140 7.6873 7.6873 7.7151 7.7151 7.7151 7.7151 8.0686 8.0686 8.1463 8.1463 8.1463 8.1463 8.1522 8.1522 8.1522 8.1522 8.2035 8.2035 10.4720 10.4720 11.4252 11.4252 11.4252 11.4252 11.5714 11.5714 11.6816 11.6816 11.6816 11.6816 12.1383 12.1383 12.1383 12.1383 12.1535 12.1535 12.9911 12.9911 12.9911 12.9911 13.0431 13.0431 13.3483 13.3483 15.3757 15.3757 15.3757 15.3757 15.4264 15.4264 15.8217 15.8217 15.9835 15.9835 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 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 k = 0.0000 0.0000 0.3062 ( 10564 PWs) bands (ev): -46.1232 -46.1232 -46.1118 -46.1118 -46.1104 -46.1104 -46.1104 -46.1104 -23.7816 -23.7816 -23.7704 -23.7704 -23.7381 -23.7381 -23.6773 -23.6773 -21.7764 -21.7764 -21.7549 -21.7549 -21.7541 -21.7541 -21.7276 -21.7276 -21.6243 -21.6243 -21.6043 -21.6043 -21.5720 -21.5720 -21.5469 -21.5469 -8.7254 -8.7254 -8.3456 -8.3456 -8.3431 -8.3431 -8.3179 -8.3179 -8.1233 -8.1233 -8.1157 -8.1157 -7.4602 -7.4602 -7.4024 -7.4024 -7.3649 -7.3649 -7.2586 -7.2586 -7.1873 -7.1873 -7.1478 -7.1478 -7.0450 -7.0450 -6.8249 -6.8249 2.0899 2.0899 2.1487 2.1487 2.2898 2.2898 2.3022 2.3022 2.3424 2.3424 2.3479 2.3479 2.3617 2.3617 2.5671 2.5671 2.7413 2.7413 2.7870 2.7870 2.8681 2.8681 2.8684 2.8684 2.8849 2.8849 2.9144 2.9144 2.9592 2.9592 3.0814 3.0814 3.0977 3.0977 3.2521 3.2521 3.2856 3.2856 3.3640 3.3640 3.7510 3.7510 3.8513 3.8513 3.9084 3.9084 4.0022 4.0022 4.1302 4.1302 4.1605 4.1605 4.2715 4.2715 4.2962 4.2962 4.3027 4.3027 4.4656 4.4656 5.4764 5.4764 5.4990 5.4990 5.6844 5.6844 6.0662 6.0662 6.1273 6.1273 6.1307 6.1307 6.1769 6.1769 6.1796 6.1796 6.3077 6.3077 6.7958 6.7958 6.8067 6.8067 6.9105 6.9105 6.9516 6.9516 7.0118 7.0118 7.0245 7.0245 7.1500 7.1500 7.1594 7.1594 7.3578 7.3578 7.5655 7.5655 7.5999 7.5999 7.6275 7.6275 7.7163 7.7163 7.7262 7.7262 7.7754 7.7754 7.8739 7.8739 7.9024 7.9024 8.0088 8.0088 8.0651 8.0651 8.0724 8.0724 8.1508 8.1508 8.4678 8.4678 8.4964 8.4964 11.0692 11.0692 11.5889 11.5889 11.6494 11.6494 11.8109 11.8109 11.8753 11.8753 11.9145 11.9145 11.9794 11.9794 12.2331 12.2331 12.2700 12.2700 12.8640 12.8640 13.0092 13.0092 13.0511 13.0511 13.4222 13.4222 14.9273 14.9273 15.3134 15.3134 15.3414 15.3414 15.9837 15.9837 15.9918 15.9918 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 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 k = 0.0000 0.0000-0.6124 ( 10572 PWs) bands (ev): -46.1213 -46.1213 -46.1139 -46.1139 -46.1103 -46.1103 -46.1103 -46.1103 -23.7811 -23.7811 -23.7539 -23.7539 -23.7398 -23.7398 -23.6900 -23.6900 -21.7754 -21.7754 -21.7561 -21.7561 -21.7065 -21.7065 -21.6759 -21.6759 -21.6705 -21.6705 -21.6326 -21.6326 -21.6015 -21.6015 -21.5507 -21.5507 -8.6408 -8.6408 -8.3135 -8.3135 -8.3115 -8.3115 -8.0855 -8.0855 -7.8651 -7.8651 -7.8000 -7.8000 -7.7499 -7.7499 -7.7480 -7.7480 -7.7244 -7.7244 -7.2860 -7.2860 -7.2023 -7.2023 -7.1822 -7.1822 -6.9806 -6.9806 -6.8839 -6.8839 2.1122 2.1122 2.2657 2.2657 2.3121 2.3121 2.3306 2.3306 2.3585 2.3585 2.3642 2.3642 2.4078 2.4078 2.6173 2.6173 2.7328 2.7328 2.8378 2.8378 2.9037 2.9037 2.9206 2.9206 2.9365 2.9365 2.9864 2.9864 3.0143 3.0143 3.0845 3.0845 3.1066 3.1066 3.2002 3.2002 3.2682 3.2682 3.4468 3.4468 3.6651 3.6651 3.7943 3.7943 3.8478 3.8478 3.8824 3.8824 4.3372 4.3372 4.4301 4.4301 4.4581 4.4581 4.8301 4.8301 4.8753 4.8753 5.0736 5.0736 5.0970 5.0970 5.1348 5.1348 5.1466 5.1466 5.2627 5.2627 5.4644 5.4644 5.4947 5.4947 6.2897 6.2897 6.2971 6.2971 6.3417 6.3417 6.4673 6.4673 6.5027 6.5027 6.5566 6.5566 6.7292 6.7292 6.9292 6.9292 6.9400 6.9400 7.1763 7.1763 7.2084 7.2084 7.2398 7.2398 7.5437 7.5437 7.6821 7.6821 7.6969 7.6969 7.7106 7.7106 7.7989 7.7989 7.8154 7.8154 8.0403 8.0403 8.0980 8.0980 8.1031 8.1031 8.1861 8.1861 8.1952 8.1952 8.3472 8.3472 8.6218 8.6218 8.6509 8.6509 11.6366 11.6366 11.7302 11.7302 11.7307 11.7307 11.8362 11.8362 11.9808 11.9808 12.0081 12.0081 12.0523 12.0523 12.4407 12.4407 12.4986 12.4986 12.7477 12.7477 13.0170 13.0170 13.0665 13.0665 13.5307 13.5307 14.4639 14.4639 15.2783 15.2783 15.2905 15.2905 16.0332 16.0332 16.0793 16.0793 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 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 k = 0.0000 0.2887-0.1021 ( 10564 PWs) bands (ev): -46.1232 -46.1232 -46.1119 -46.1119 -46.1104 -46.1104 -46.1103 -46.1103 -23.7816 -23.7816 -23.7705 -23.7705 -23.7381 -23.7381 -23.6773 -23.6773 -21.7764 -21.7764 -21.7549 -21.7549 -21.7541 -21.7541 -21.7276 -21.7276 -21.6243 -21.6243 -21.6043 -21.6043 -21.5720 -21.5720 -21.5469 -21.5469 -8.7254 -8.7254 -8.3456 -8.3456 -8.3431 -8.3431 -8.3179 -8.3179 -8.1233 -8.1233 -8.1157 -8.1157 -7.4601 -7.4601 -7.4024 -7.4024 -7.3648 -7.3648 -7.2586 -7.2586 -7.1874 -7.1874 -7.1478 -7.1478 -7.0450 -7.0450 -6.8249 -6.8249 2.0899 2.0899 2.1487 2.1487 2.2898 2.2898 2.3022 2.3022 2.3424 2.3424 2.3479 2.3479 2.3617 2.3617 2.5671 2.5671 2.7413 2.7413 2.7870 2.7870 2.8681 2.8681 2.8684 2.8684 2.8848 2.8848 2.9144 2.9144 2.9592 2.9592 3.0814 3.0814 3.0978 3.0978 3.2521 3.2521 3.2856 3.2856 3.3640 3.3640 3.7510 3.7510 3.8513 3.8513 3.9084 3.9084 4.0022 4.0022 4.1302 4.1302 4.1605 4.1605 4.2715 4.2715 4.2962 4.2962 4.3027 4.3027 4.4656 4.4656 5.4764 5.4764 5.4991 5.4991 5.6844 5.6844 6.0661 6.0661 6.1273 6.1273 6.1307 6.1307 6.1769 6.1769 6.1796 6.1796 6.3077 6.3077 6.7958 6.7958 6.8067 6.8067 6.9105 6.9105 6.9516 6.9516 7.0118 7.0118 7.0245 7.0245 7.1500 7.1500 7.1594 7.1594 7.3578 7.3578 7.5655 7.5655 7.5999 7.5999 7.6275 7.6275 7.7163 7.7163 7.7262 7.7262 7.7754 7.7754 7.8739 7.8739 7.9024 7.9024 8.0088 8.0088 8.0651 8.0651 8.0724 8.0724 8.1508 8.1508 8.4678 8.4678 8.4964 8.4964 11.0692 11.0692 11.5890 11.5890 11.6494 11.6494 11.8109 11.8109 11.8753 11.8753 11.9145 11.9145 11.9794 11.9794 12.2331 12.2331 12.2700 12.2700 12.8640 12.8640 13.0092 13.0092 13.0511 13.0511 13.4222 13.4222 14.9273 14.9273 15.3134 15.3134 15.3414 15.3414 15.9837 15.9837 15.9918 15.9918 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 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 k = 0.0000 0.2887 0.2041 ( 10562 PWs) bands (ev): -46.1226 -46.1226 -46.1125 -46.1125 -46.1103 -46.1103 -46.1103 -46.1103 -23.7769 -23.7769 -23.7723 -23.7723 -23.7360 -23.7360 -23.6814 -23.6814 -21.7638 -21.7638 -21.7634 -21.7634 -21.7367 -21.7367 -21.7334 -21.7334 -21.6215 -21.6215 -21.6143 -21.6143 -21.5675 -21.5675 -21.5628 -21.5628 -8.6760 -8.6760 -8.4020 -8.4020 -8.2523 -8.2523 -8.2480 -8.2480 -8.1515 -8.1515 -8.0812 -8.0812 -7.4571 -7.4571 -7.4453 -7.4453 -7.3600 -7.3600 -7.3523 -7.3523 -7.2419 -7.2419 -7.1597 -7.1597 -7.0314 -7.0314 -6.8413 -6.8413 2.1253 2.1253 2.1467 2.1467 2.3012 2.3012 2.3169 2.3169 2.3507 2.3507 2.3534 2.3534 2.3804 2.3804 2.5956 2.5956 2.7224 2.7224 2.8202 2.8202 2.8769 2.8769 2.9018 2.9018 2.9029 2.9029 2.9376 2.9376 2.9639 2.9639 3.0742 3.0742 3.1018 3.1018 3.2520 3.2520 3.2679 3.2679 3.3670 3.3670 3.7428 3.7428 3.7547 3.7547 4.0893 4.0893 4.1055 4.1055 4.1885 4.1885 4.2066 4.2066 4.2494 4.2494 4.3040 4.3040 4.3335 4.3335 4.4668 4.4668 5.4741 5.4741 5.5695 5.5695 5.5865 5.5865 5.6105 5.6105 5.8048 5.8048 6.2504 6.2504 6.2585 6.2585 6.3263 6.3263 6.4068 6.4068 6.4280 6.4280 6.4442 6.4442 6.8002 6.8002 6.8549 6.8549 7.1281 7.1281 7.1305 7.1305 7.2156 7.2156 7.3508 7.3508 7.3892 7.3892 7.3915 7.3915 7.4451 7.4451 7.6287 7.6287 7.6704 7.6704 7.6879 7.6879 7.7103 7.7103 8.0189 8.0189 8.0255 8.0255 8.0266 8.0266 8.1402 8.1402 8.1411 8.1411 8.3930 8.3930 8.4062 8.4062 8.5084 8.5084 11.1568 11.1568 11.7250 11.7250 11.7594 11.7594 11.8739 11.8739 11.9182 11.9182 11.9284 11.9284 11.9800 11.9800 12.2301 12.2301 12.2788 12.2788 12.7344 12.7344 13.0909 13.0909 13.1252 13.1252 13.4645 13.4645 14.8643 14.8643 15.2870 15.2870 15.3126 15.3126 15.7717 15.7717 16.0615 16.0615 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 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 k = 0.0000 0.2887-0.7144 ( 10560 PWs) bands (ev): -46.1202 -46.1202 -46.1149 -46.1149 -46.1103 -46.1103 -46.1103 -46.1103 -23.7766 -23.7766 -23.7589 -23.7589 -23.7316 -23.7316 -23.6967 -23.6967 -21.7637 -21.7637 -21.7454 -21.7454 -21.7211 -21.7211 -21.6737 -21.6737 -21.6709 -21.6709 -21.6218 -21.6218 -21.6052 -21.6052 -21.5703 -21.5703 -8.5470 -8.5470 -8.3354 -8.3354 -8.1819 -8.1819 -8.1632 -8.1632 -7.9218 -7.9218 -7.8422 -7.8422 -7.7708 -7.7708 -7.7409 -7.7409 -7.4839 -7.4839 -7.4016 -7.4016 -7.3259 -7.3259 -7.2126 -7.2126 -6.9858 -6.9858 -6.8989 -6.8989 2.1502 2.1502 2.2550 2.2550 2.3239 2.3239 2.3401 2.3401 2.3588 2.3588 2.3901 2.3901 2.4361 2.4361 2.6326 2.6326 2.7127 2.7127 2.8668 2.8668 2.9044 2.9044 2.9524 2.9524 2.9784 2.9784 2.9882 2.9882 3.0357 3.0357 3.0827 3.0827 3.1064 3.1064 3.1932 3.1932 3.2450 3.2450 3.3805 3.3805 3.6844 3.6844 3.9081 3.9081 4.0475 4.0475 4.0823 4.0823 4.1672 4.1672 4.4374 4.4374 4.4805 4.4805 4.6695 4.6695 4.8833 4.8833 4.9693 4.9693 5.0444 5.0444 5.1970 5.1970 5.4092 5.4092 5.4239 5.4239 5.5216 5.5216 5.5935 5.5935 5.6773 5.6773 5.8700 5.8700 5.9465 5.9465 6.2715 6.2715 6.3798 6.3798 6.6229 6.6229 6.6770 6.6770 6.7508 6.7508 7.0975 7.0975 7.2991 7.2991 7.3227 7.3227 7.5072 7.5072 7.5669 7.5669 7.7134 7.7134 7.7762 7.7762 7.8251 7.8251 7.8716 7.8716 7.8896 7.8896 7.9693 7.9693 8.1082 8.1082 8.1815 8.1815 8.2186 8.2186 8.2631 8.2631 8.3352 8.3352 8.5080 8.5080 8.5543 8.5543 11.6328 11.6328 11.6900 11.6900 11.8322 11.8322 11.8979 11.8979 11.9690 11.9690 12.0373 12.0373 12.2495 12.2495 12.4594 12.4594 12.5908 12.5908 12.6991 12.6991 13.0419 13.0419 13.0845 13.0845 13.6944 13.6944 14.4775 14.4775 15.1515 15.1515 15.2434 15.2434 15.7538 15.7538 15.9341 15.9341 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 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 k = 0.0000 0.2887-0.4082 ( 10573 PWs) bands (ev): -46.1211 -46.1211 -46.1141 -46.1141 -46.1105 -46.1105 -46.1102 -46.1102 -23.7788 -23.7788 -23.7597 -23.7597 -23.7360 -23.7360 -23.6903 -23.6903 -21.7654 -21.7654 -21.7484 -21.7484 -21.7377 -21.7377 -21.6873 -21.6873 -21.6570 -21.6570 -21.6118 -21.6118 -21.5977 -21.5977 -21.5638 -21.5638 -8.5993 -8.5993 -8.2873 -8.2873 -8.2449 -8.2449 -8.2383 -8.2383 -8.0710 -8.0710 -7.8539 -7.8539 -7.7843 -7.7843 -7.4713 -7.4713 -7.4558 -7.4558 -7.3658 -7.3658 -7.3274 -7.3274 -7.1873 -7.1873 -7.0142 -7.0142 -6.8741 -6.8741 2.1285 2.1285 2.2323 2.2323 2.3155 2.3155 2.3385 2.3385 2.3504 2.3504 2.3883 2.3883 2.4031 2.4031 2.6291 2.6291 2.7089 2.7089 2.8650 2.8650 2.8772 2.8772 2.9347 2.9347 2.9547 2.9547 2.9795 2.9795 3.0078 3.0078 3.0686 3.0686 3.1110 3.1110 3.2058 3.2058 3.2596 3.2596 3.3925 3.3925 3.7538 3.7538 3.9429 3.9429 4.0348 4.0348 4.0535 4.0535 4.1543 4.1543 4.1835 4.1835 4.2581 4.2581 4.4930 4.4930 4.6537 4.6537 5.0495 5.0495 5.2377 5.2377 5.3491 5.3491 5.4647 5.4647 5.5694 5.5694 5.6244 5.6244 5.8129 5.8129 5.8787 5.8787 5.9366 5.9366 5.9831 5.9831 6.2856 6.2856 6.3489 6.3489 6.6637 6.6637 6.8199 6.8199 6.9105 6.9105 7.1709 7.1709 7.3235 7.3235 7.4519 7.4519 7.4819 7.4819 7.5450 7.5450 7.6900 7.6900 7.7414 7.7414 7.7524 7.7524 7.8382 7.8382 7.8489 7.8489 7.9171 7.9171 7.9319 7.9319 8.0717 8.0717 8.1992 8.1992 8.2602 8.2602 8.3104 8.3104 8.3983 8.3983 8.5907 8.5907 11.5038 11.5038 11.7156 11.7156 11.8436 11.8436 11.8762 11.8762 11.9059 11.9059 12.0509 12.0509 12.0558 12.0558 12.4388 12.4388 12.5942 12.5942 12.7823 12.7823 12.9527 12.9527 13.0304 13.0304 13.5699 13.5699 14.6650 14.6650 15.1398 15.1398 15.2712 15.2712 16.0310 16.0310 16.0611 16.0611 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 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 k = 0.0000-0.5774 0.2041 ( 10572 PWs) bands (ev): -46.1213 -46.1213 -46.1140 -46.1140 -46.1103 -46.1103 -46.1103 -46.1103 -23.7811 -23.7811 -23.7539 -23.7539 -23.7398 -23.7398 -23.6900 -23.6900 -21.7754 -21.7754 -21.7560 -21.7560 -21.7065 -21.7065 -21.6760 -21.6760 -21.6705 -21.6705 -21.6326 -21.6326 -21.6015 -21.6015 -21.5506 -21.5506 -8.6408 -8.6408 -8.3136 -8.3136 -8.3115 -8.3115 -8.0855 -8.0855 -7.8651 -7.8651 -7.7999 -7.7999 -7.7499 -7.7499 -7.7479 -7.7479 -7.7244 -7.7244 -7.2860 -7.2860 -7.2023 -7.2023 -7.1823 -7.1823 -6.9806 -6.9806 -6.8839 -6.8839 2.1122 2.1122 2.2657 2.2657 2.3121 2.3121 2.3306 2.3306 2.3585 2.3585 2.3642 2.3642 2.4078 2.4078 2.6173 2.6173 2.7328 2.7328 2.8378 2.8378 2.9037 2.9037 2.9206 2.9206 2.9365 2.9365 2.9864 2.9864 3.0143 3.0143 3.0845 3.0845 3.1066 3.1066 3.2002 3.2002 3.2682 3.2682 3.4468 3.4468 3.6651 3.6651 3.7943 3.7943 3.8478 3.8478 3.8824 3.8824 4.3372 4.3372 4.4301 4.4301 4.4581 4.4581 4.8301 4.8301 4.8753 4.8753 5.0736 5.0736 5.0970 5.0970 5.1348 5.1348 5.1466 5.1466 5.2628 5.2628 5.4644 5.4644 5.4947 5.4947 6.2897 6.2897 6.2971 6.2971 6.3418 6.3418 6.4673 6.4673 6.5027 6.5027 6.5566 6.5566 6.7292 6.7292 6.9292 6.9292 6.9400 6.9400 7.1763 7.1763 7.2084 7.2084 7.2397 7.2397 7.5437 7.5437 7.6821 7.6821 7.6969 7.6969 7.7105 7.7105 7.7989 7.7989 7.8154 7.8154 8.0403 8.0403 8.0980 8.0980 8.1031 8.1031 8.1861 8.1861 8.1952 8.1952 8.3473 8.3473 8.6218 8.6218 8.6509 8.6509 11.6366 11.6366 11.7302 11.7302 11.7307 11.7307 11.8361 11.8361 11.9808 11.9808 12.0081 12.0081 12.0523 12.0523 12.4407 12.4407 12.4986 12.4986 12.7477 12.7477 13.0170 13.0170 13.0665 13.0665 13.5307 13.5307 14.4639 14.4639 15.2783 15.2783 15.2905 15.2905 16.0332 16.0332 16.0793 16.0793 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 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 k = 0.0000-0.5774 0.5103 ( 10560 PWs) bands (ev): -46.1202 -46.1202 -46.1150 -46.1150 -46.1103 -46.1103 -46.1103 -46.1103 -23.7766 -23.7766 -23.7589 -23.7589 -23.7316 -23.7316 -23.6967 -23.6967 -21.7637 -21.7637 -21.7454 -21.7454 -21.7211 -21.7211 -21.6737 -21.6737 -21.6709 -21.6709 -21.6217 -21.6217 -21.6052 -21.6052 -21.5702 -21.5702 -8.5470 -8.5470 -8.3354 -8.3354 -8.1819 -8.1819 -8.1632 -8.1632 -7.9217 -7.9217 -7.8422 -7.8422 -7.7707 -7.7707 -7.7409 -7.7409 -7.4840 -7.4840 -7.4017 -7.4017 -7.3259 -7.3259 -7.2126 -7.2126 -6.9859 -6.9859 -6.8989 -6.8989 2.1502 2.1502 2.2550 2.2550 2.3239 2.3239 2.3401 2.3401 2.3588 2.3588 2.3901 2.3901 2.4361 2.4361 2.6326 2.6326 2.7127 2.7127 2.8668 2.8668 2.9044 2.9044 2.9524 2.9524 2.9784 2.9784 2.9882 2.9882 3.0357 3.0357 3.0827 3.0827 3.1064 3.1064 3.1932 3.1932 3.2450 3.2450 3.3805 3.3805 3.6844 3.6844 3.9081 3.9081 4.0475 4.0475 4.0823 4.0823 4.1672 4.1672 4.4374 4.4374 4.4805 4.4805 4.6695 4.6695 4.8833 4.8833 4.9693 4.9693 5.0444 5.0444 5.1970 5.1970 5.4092 5.4092 5.4239 5.4239 5.5216 5.5216 5.5935 5.5935 5.6773 5.6773 5.8700 5.8700 5.9465 5.9465 6.2715 6.2715 6.3798 6.3798 6.6229 6.6229 6.6770 6.6770 6.7508 6.7508 7.0975 7.0975 7.2990 7.2990 7.3227 7.3227 7.5072 7.5072 7.5669 7.5669 7.7134 7.7134 7.7762 7.7762 7.8251 7.8251 7.8716 7.8716 7.8896 7.8896 7.9693 7.9693 8.1083 8.1083 8.1815 8.1815 8.2186 8.2186 8.2631 8.2631 8.3352 8.3352 8.5080 8.5080 8.5543 8.5543 11.6328 11.6328 11.6900 11.6900 11.8322 11.8322 11.8979 11.8979 11.9690 11.9690 12.0373 12.0373 12.2495 12.2495 12.4594 12.4594 12.5908 12.5908 12.6992 12.6992 13.0419 13.0419 13.0845 13.0845 13.6944 13.6944 14.4775 14.4775 15.1515 15.1515 15.2434 15.2434 15.7538 15.7538 15.9341 15.9341 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 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 k = 0.0000-0.5774-0.4082 ( 10574 PWs) bands (ev): -46.1176 -46.1176 -46.1176 -46.1176 -46.1103 -46.1103 -46.1103 -46.1103 -23.7677 -23.7677 -23.7677 -23.7677 -23.7138 -23.7138 -23.7138 -23.7138 -21.7527 -21.7527 -21.7527 -21.7527 -21.6793 -21.6793 -21.6792 -21.6792 -21.6665 -21.6665 -21.6665 -21.6665 -21.5891 -21.5891 -21.5890 -21.5890 -8.4526 -8.4526 -8.4526 -8.4526 -7.9702 -7.9702 -7.9702 -7.9702 -7.8667 -7.8667 -7.8667 -7.8667 -7.7703 -7.7703 -7.7703 -7.7703 -7.6917 -7.6917 -7.6917 -7.6917 -7.2330 -7.2330 -7.2330 -7.2330 -6.9399 -6.9399 -6.9399 -6.9399 2.2184 2.2184 2.2184 2.2184 2.3341 2.3341 2.3341 2.3341 2.3809 2.3809 2.3809 2.3809 2.5493 2.5493 2.5493 2.5493 2.7911 2.7911 2.7911 2.7911 2.9580 2.9580 2.9580 2.9580 3.0243 3.0243 3.0243 3.0243 3.0594 3.0594 3.0594 3.0594 3.1581 3.1581 3.1581 3.1581 3.2777 3.2777 3.2777 3.2777 3.6143 3.6143 3.6144 3.6144 4.4342 4.4342 4.4343 4.4343 4.4768 4.4768 4.4768 4.4768 4.8178 4.8178 4.8178 4.8178 4.9106 4.9106 4.9106 4.9106 4.9380 4.9380 4.9380 4.9380 5.1311 5.1311 5.1311 5.1311 5.2531 5.2531 5.2531 5.2531 5.6759 5.6759 5.6759 5.6759 6.2959 6.2959 6.2959 6.2959 6.5240 6.5240 6.5240 6.5240 6.6346 6.6346 6.6346 6.6346 7.0357 7.0357 7.0358 7.0358 7.1439 7.1439 7.1439 7.1439 7.5995 7.5995 7.5995 7.5995 7.7335 7.7335 7.7335 7.7335 8.1468 8.1468 8.1468 8.1468 8.1843 8.1843 8.1843 8.1843 8.2772 8.2772 8.2772 8.2772 8.4112 8.4112 8.4112 8.4112 8.5241 8.5241 8.5241 8.5241 11.8182 11.8182 11.8182 11.8182 11.8474 11.8474 11.8474 11.8474 11.9810 11.9810 11.9810 11.9810 12.3890 12.3890 12.3890 12.3890 12.4969 12.4969 12.4969 12.4969 13.2749 13.2749 13.2749 13.2749 14.0652 14.0652 14.0653 14.0653 15.2017 15.2017 15.2017 15.2017 15.4343 15.4343 15.4343 15.4343 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 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 k = 0.2500-0.7217 0.1021 ( 10560 PWs) bands (ev): -46.1202 -46.1202 -46.1150 -46.1150 -46.1103 -46.1103 -46.1103 -46.1103 -23.7766 -23.7766 -23.7589 -23.7589 -23.7316 -23.7316 -23.6967 -23.6967 -21.7637 -21.7637 -21.7454 -21.7454 -21.7211 -21.7211 -21.6737 -21.6737 -21.6709 -21.6709 -21.6217 -21.6217 -21.6052 -21.6052 -21.5702 -21.5702 -8.5470 -8.5470 -8.3354 -8.3354 -8.1819 -8.1819 -8.1632 -8.1632 -7.9217 -7.9217 -7.8422 -7.8422 -7.7707 -7.7707 -7.7409 -7.7409 -7.4839 -7.4839 -7.4017 -7.4017 -7.3259 -7.3259 -7.2126 -7.2126 -6.9859 -6.9859 -6.8989 -6.8989 2.1502 2.1502 2.2550 2.2550 2.3239 2.3239 2.3401 2.3401 2.3588 2.3588 2.3901 2.3901 2.4361 2.4361 2.6326 2.6326 2.7127 2.7127 2.8668 2.8668 2.9044 2.9044 2.9524 2.9524 2.9784 2.9784 2.9882 2.9882 3.0357 3.0357 3.0827 3.0827 3.1064 3.1064 3.1932 3.1932 3.2450 3.2450 3.3805 3.3805 3.6843 3.6843 3.9081 3.9081 4.0475 4.0475 4.0823 4.0823 4.1672 4.1672 4.4374 4.4374 4.4805 4.4805 4.6695 4.6695 4.8833 4.8833 4.9693 4.9693 5.0444 5.0444 5.1970 5.1970 5.4092 5.4092 5.4239 5.4239 5.5216 5.5216 5.5936 5.5936 5.6773 5.6773 5.8700 5.8700 5.9465 5.9465 6.2715 6.2715 6.3798 6.3798 6.6229 6.6229 6.6770 6.6770 6.7508 6.7508 7.0975 7.0975 7.2990 7.2990 7.3227 7.3227 7.5072 7.5072 7.5669 7.5669 7.7134 7.7134 7.7762 7.7762 7.8251 7.8251 7.8716 7.8716 7.8896 7.8896 7.9693 7.9693 8.1083 8.1083 8.1815 8.1815 8.2186 8.2186 8.2630 8.2630 8.3352 8.3352 8.5080 8.5080 8.5543 8.5543 11.6328 11.6328 11.6900 11.6900 11.8322 11.8322 11.8979 11.8979 11.9690 11.9690 12.0373 12.0373 12.2495 12.2495 12.4594 12.4594 12.5908 12.5908 12.6992 12.6992 13.0419 13.0419 13.0845 13.0845 13.6944 13.6944 14.4775 14.4775 15.1515 15.1515 15.2434 15.2434 15.7538 15.7538 15.9341 15.9341 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 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 k = 0.2500-0.7217 0.4082 ( 10573 PWs) bands (ev): -46.1211 -46.1211 -46.1142 -46.1142 -46.1105 -46.1105 -46.1102 -46.1102 -23.7788 -23.7788 -23.7597 -23.7597 -23.7360 -23.7360 -23.6903 -23.6903 -21.7654 -21.7654 -21.7484 -21.7484 -21.7377 -21.7377 -21.6874 -21.6874 -21.6570 -21.6570 -21.6118 -21.6118 -21.5977 -21.5977 -21.5638 -21.5638 -8.5993 -8.5993 -8.2873 -8.2873 -8.2449 -8.2449 -8.2383 -8.2383 -8.0710 -8.0710 -7.8539 -7.8539 -7.7842 -7.7842 -7.4713 -7.4713 -7.4558 -7.4558 -7.3658 -7.3658 -7.3274 -7.3274 -7.1873 -7.1873 -7.0142 -7.0142 -6.8741 -6.8741 2.1285 2.1285 2.2323 2.2323 2.3155 2.3155 2.3385 2.3385 2.3504 2.3504 2.3883 2.3883 2.4031 2.4031 2.6291 2.6291 2.7089 2.7089 2.8650 2.8650 2.8772 2.8772 2.9347 2.9347 2.9547 2.9547 2.9795 2.9795 3.0078 3.0078 3.0686 3.0686 3.1110 3.1110 3.2058 3.2058 3.2596 3.2596 3.3925 3.3925 3.7538 3.7538 3.9429 3.9429 4.0348 4.0348 4.0535 4.0535 4.1543 4.1543 4.1835 4.1835 4.2581 4.2581 4.4930 4.4930 4.6537 4.6537 5.0495 5.0495 5.2377 5.2377 5.3491 5.3491 5.4647 5.4647 5.5694 5.5694 5.6243 5.6243 5.8129 5.8129 5.8787 5.8787 5.9366 5.9366 5.9831 5.9831 6.2856 6.2856 6.3489 6.3489 6.6637 6.6637 6.8199 6.8199 6.9105 6.9105 7.1709 7.1709 7.3235 7.3235 7.4519 7.4519 7.4819 7.4819 7.5450 7.5450 7.6900 7.6900 7.7413 7.7413 7.7524 7.7524 7.8382 7.8382 7.8489 7.8489 7.9171 7.9171 7.9319 7.9319 8.0718 8.0718 8.1992 8.1992 8.2602 8.2602 8.3104 8.3104 8.3983 8.3983 8.5907 8.5907 11.5038 11.5038 11.7156 11.7156 11.8436 11.8436 11.8762 11.8762 11.9059 11.9059 12.0509 12.0509 12.0558 12.0558 12.4387 12.4387 12.5942 12.5942 12.7823 12.7823 12.9527 12.9527 13.0304 13.0304 13.5699 13.5699 14.6650 14.6650 15.1398 15.1398 15.2712 15.2712 16.0310 16.0310 16.0611 16.0611 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 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 k = 0.2500-0.7217-0.2041 ( 10560 PWs) bands (ev): -46.1175 -46.1175 -46.1175 -46.1175 -46.1104 -46.1104 -46.1103 -46.1103 -23.7745 -23.7745 -23.7579 -23.7579 -23.7246 -23.7246 -23.7060 -23.7060 -21.7617 -21.7617 -21.7193 -21.7193 -21.7179 -21.7179 -21.7046 -21.7046 -21.6386 -21.6386 -21.6249 -21.6249 -21.6244 -21.6244 -21.5834 -21.5834 -8.4054 -8.4054 -8.3881 -8.3881 -8.1360 -8.1360 -8.1354 -8.1354 -7.8659 -7.8659 -7.8313 -7.8313 -7.8004 -7.8004 -7.7895 -7.7895 -7.5027 -7.5027 -7.4392 -7.4392 -7.3478 -7.3478 -7.3143 -7.3143 -6.9479 -6.9479 -6.9459 -6.9459 2.1755 2.1755 2.2743 2.2743 2.3289 2.3289 2.3459 2.3459 2.3739 2.3739 2.3945 2.3945 2.4690 2.4690 2.6015 2.6015 2.7516 2.7516 2.8458 2.8458 2.9422 2.9422 2.9860 2.9860 2.9876 2.9876 2.9917 2.9917 3.0373 3.0373 3.1060 3.1060 3.1172 3.1172 3.1905 3.1905 3.2271 3.2271 3.3304 3.3304 3.8862 3.8862 3.8889 3.8889 4.0338 4.0338 4.0373 4.0373 4.4025 4.4025 4.4073 4.4073 4.6468 4.6468 4.6516 4.6516 5.0199 5.0199 5.0310 5.0310 5.0594 5.0594 5.0708 5.0708 5.4286 5.4286 5.4349 5.4349 5.4700 5.4700 5.4746 5.4746 5.6738 5.6738 5.6791 5.6791 5.7542 5.7542 5.7560 5.7560 6.3081 6.3081 6.3856 6.3856 6.5334 6.5334 6.5419 6.5419 7.3418 7.3418 7.3460 7.3460 7.6698 7.6698 7.6711 7.6711 7.6739 7.6739 7.6912 7.6912 7.7402 7.7402 7.7461 7.7461 7.9665 7.9665 7.9871 7.9871 8.0411 8.0411 8.0476 8.0476 8.2222 8.2222 8.2261 8.2261 8.2863 8.2863 8.3096 8.3096 8.4633 8.4633 8.4740 8.4740 11.6903 11.6903 11.7259 11.7259 11.7288 11.7288 11.7876 11.7876 12.1292 12.1292 12.1578 12.1578 12.4400 12.4400 12.4716 12.4716 12.7996 12.7996 12.8438 12.8438 12.9029 12.9029 12.9081 12.9081 14.1086 14.1086 14.1257 14.1257 15.1426 15.1426 15.1478 15.1478 15.8171 15.8171 15.8472 15.8472 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 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 the Fermi energy is 9.2970 ev ! total energy = -1328.74138562 Ry Harris-Foulkes estimate = -1328.74138562 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -334.95641588 Ry hartree contribution = 291.25992936 Ry xc contribution = -270.26622549 Ry ewald contribution = -1014.77867361 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Nb2Cd2O7.save init_run : 13.85s CPU 8.73s WALL ( 1 calls) electrons : 549.00s CPU 402.22s WALL ( 1 calls) Called by init_run: wfcinit : 10.46s CPU 6.53s WALL ( 1 calls) potinit : 0.43s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 367.73s CPU 303.20s WALL ( 16 calls) sum_band : 159.22s CPU 84.81s WALL ( 16 calls) v_of_rho : 1.64s CPU 0.86s WALL ( 17 calls) v_h : 0.15s CPU 0.09s WALL ( 17 calls) v_xc : 1.49s CPU 0.77s WALL ( 17 calls) newd : 19.94s CPU 13.09s WALL ( 17 calls) mix_rho : 0.81s CPU 0.41s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.21s CPU 0.61s WALL ( 429 calls) cegterg : 353.60s CPU 295.82s WALL ( 208 calls) Called by sum_band: sum_band:bec : 8.83s CPU 4.47s WALL ( 208 calls) addusdens : 15.76s CPU 10.58s WALL ( 16 calls) Called by *egterg: h_psi : 184.85s CPU 128.09s WALL ( 1018 calls) s_psi : 23.81s CPU 20.75s WALL ( 1018 calls) g_psi : 0.27s CPU 0.29s WALL ( 797 calls) cdiaghg : 105.51s CPU 107.09s WALL ( 1005 calls) cegterg:over : 15.42s CPU 15.32s WALL ( 797 calls) cegterg:upda : 11.56s CPU 11.61s WALL ( 797 calls) cegterg:last : 5.11s CPU 5.14s WALL ( 208 calls) cdiaghg:chol : 7.02s CPU 7.25s WALL ( 1005 calls) cdiaghg:inve : 5.46s CPU 5.48s WALL ( 1005 calls) cdiaghg:para : 10.44s CPU 10.60s WALL ( 2010 calls) Called by h_psi: h_psi:vloc : 130.04s CPU 86.70s WALL ( 1018 calls) h_psi:vnl : 53.88s CPU 40.63s WALL ( 1018 calls) add_vuspsi : 26.40s CPU 20.33s WALL ( 1018 calls) General routines calbec : 44.49s CPU 28.98s WALL ( 1226 calls) fft : 2.63s CPU 1.39s WALL ( 511 calls) ffts : 0.18s CPU 0.09s WALL ( 132 calls) fftw : 135.39s CPU 83.32s WALL ( 575720 calls) interpolate : 0.90s CPU 0.46s WALL ( 132 calls) Parallel routines fft_scatter : 76.15s CPU 49.87s WALL ( 576363 calls) PWSCF : 9m29.99s CPU 7m 2.60s WALL This run was terminated on: 19:24:33 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=