Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 9:31 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 79 57 16 2601 1577 240 Max 80 58 18 2604 1585 242 Sum 2861 2053 593 93669 56965 8663 bravais-lattice index = 14 lattice parameter (alat) = 11.5840 a.u. unit-cell volume = 1269.4287 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.584020 celldm(2)= 1.000000 celldm(3)= 0.816639 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.816639 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.224531 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083197 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083197 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083197 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4083197 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083197 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083197 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083197 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4083197 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2449061), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4898122), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2449061), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4898122), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2449061), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4898122), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2449061), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4898122), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2449061), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4898122), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2449061), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4898122), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 93669 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 56965 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 418, 156) NL pseudopotentials 1.30 Mb ( 209, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2604) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.98 Mb ( 418, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.94 Mb ( 408, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.98800, renormalised to 130.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 67.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 21.5 secs total energy = -1094.44421973 Ry Harris-Foulkes estimate = -1095.58494486 Ry estimated scf accuracy < 1.41777225 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 6.3 total cpu time spent up to now is 49.1 secs total energy = -1091.26475895 Ry Harris-Foulkes estimate = -1102.39646438 Ry estimated scf accuracy < 84.38331737 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.1 total cpu time spent up to now is 70.9 secs total energy = -1095.04739212 Ry Harris-Foulkes estimate = -1095.53270490 Ry estimated scf accuracy < 3.25104719 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.3 total cpu time spent up to now is 82.2 secs total energy = -1095.29795304 Ry Harris-Foulkes estimate = -1095.42376135 Ry estimated scf accuracy < 1.32813343 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -1095.34813518 Ry Harris-Foulkes estimate = -1095.35241789 Ry estimated scf accuracy < 0.02070861 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 4.6 total cpu time spent up to now is 107.7 secs total energy = -1095.35410822 Ry Harris-Foulkes estimate = -1095.35487037 Ry estimated scf accuracy < 0.00166247 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 5.4 total cpu time spent up to now is 123.8 secs total energy = -1095.35426204 Ry Harris-Foulkes estimate = -1095.35451206 Ry estimated scf accuracy < 0.00282571 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.1 total cpu time spent up to now is 133.2 secs total energy = -1095.35439834 Ry Harris-Foulkes estimate = -1095.35442581 Ry estimated scf accuracy < 0.00026489 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.3 total cpu time spent up to now is 143.8 secs total energy = -1095.35442097 Ry Harris-Foulkes estimate = -1095.35442288 Ry estimated scf accuracy < 0.00001663 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 157.4 secs total energy = -1095.35442323 Ry Harris-Foulkes estimate = -1095.35442368 Ry estimated scf accuracy < 0.00000142 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.4 total cpu time spent up to now is 170.4 secs total energy = -1095.35442330 Ry Harris-Foulkes estimate = -1095.35442371 Ry estimated scf accuracy < 0.00000562 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.1 total cpu time spent up to now is 181.0 secs total energy = -1095.35442347 Ry Harris-Foulkes estimate = -1095.35442348 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 4.1 total cpu time spent up to now is 195.7 secs total energy = -1095.35442349 Ry Harris-Foulkes estimate = -1095.35442349 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 1.0 total cpu time spent up to now is 205.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7209 PWs) bands (ev): -37.2779 -37.2779 -37.1717 -37.1717 -37.1613 -37.1613 -37.1613 -37.1613 -37.1503 -37.1503 -37.1393 -37.1393 -37.0814 -37.0814 -37.0814 -37.0814 -14.8965 -14.8965 -14.8934 -14.8934 -14.8280 -14.8280 -14.7678 -14.7678 -14.7584 -14.7584 -14.7541 -14.7541 -14.7456 -14.7456 -14.4675 -14.4675 -12.9498 -12.9498 -12.9145 -12.9145 -12.9049 -12.9049 -12.8004 -12.8004 -12.7860 -12.7860 -12.7432 -12.7432 -12.7251 -12.7251 -12.7075 -12.7075 -12.6662 -12.6662 -12.6570 -12.6570 -12.6116 -12.6116 -12.4267 -12.4267 -12.4070 -12.4070 -12.3857 -12.3857 -12.2550 -12.2550 -12.1979 -12.1979 3.9545 3.9545 7.7937 7.7937 9.8391 9.8391 11.5007 11.5007 11.5341 11.5341 11.9111 11.9111 13.3037 13.3037 13.3130 13.3130 13.8269 13.8269 14.2826 14.2826 14.3701 14.3701 14.4002 14.4002 14.5218 14.5218 14.6481 14.6481 14.9637 14.9637 15.1575 15.1575 15.1911 15.1911 15.2038 15.2038 15.3878 15.3878 15.5733 15.5733 15.6026 15.6026 15.9532 15.9532 16.0149 16.0149 16.0996 16.0996 16.1802 16.1802 16.5610 16.5610 16.5788 16.5788 16.6434 16.6434 16.9487 16.9487 17.1036 17.1036 17.1197 17.1197 17.2049 17.2049 17.2675 17.2675 17.2686 17.2686 17.3507 17.3507 17.9452 17.9452 18.0636 18.0636 18.6276 18.6276 18.6783 18.6783 18.7162 18.7162 18.7527 18.7527 19.0576 19.0576 19.0616 19.0616 19.1245 19.1245 19.2863 19.2863 19.6232 19.6232 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 0.9990 0.9990 0.9989 0.9989 0.6858 0.6858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7117 PWs) bands (ev): -37.2642 -37.2642 -37.1697 -37.1697 -37.1530 -37.1530 -37.1530 -37.1530 -37.1526 -37.1526 -37.1521 -37.1521 -37.0885 -37.0885 -37.0885 -37.0885 -14.8872 -14.8872 -14.8794 -14.8794 -14.7910 -14.7910 -14.7843 -14.7843 -14.7707 -14.7707 -14.7661 -14.7661 -14.7497 -14.7497 -14.4958 -14.4958 -12.9373 -12.9373 -12.9226 -12.9226 -12.8781 -12.8781 -12.8374 -12.8374 -12.8059 -12.8059 -12.7752 -12.7752 -12.7068 -12.7068 -12.6816 -12.6816 -12.6462 -12.6462 -12.6196 -12.6196 -12.5831 -12.5831 -12.4387 -12.4387 -12.4068 -12.4068 -12.3626 -12.3626 -12.2632 -12.2632 -12.2588 -12.2588 4.1602 4.1602 6.9138 6.9138 10.9447 10.9447 11.5970 11.5970 11.6240 11.6240 12.1854 12.1854 12.9805 12.9805 12.9861 12.9861 14.0816 14.0816 14.1951 14.1951 14.3487 14.3487 14.5677 14.5677 14.5827 14.5827 14.6144 14.6144 14.6972 14.6972 15.0894 15.0894 15.1953 15.1953 15.3407 15.3407 15.3450 15.3450 15.6937 15.6937 15.7359 15.7359 15.9924 15.9924 16.2160 16.2160 16.2586 16.2586 16.2855 16.2855 16.4370 16.4370 16.4459 16.4459 16.5161 16.5161 16.7682 16.7682 16.8040 16.8040 16.9704 16.9704 17.0618 17.0618 17.2033 17.2033 17.7066 17.7066 17.7302 17.7302 17.8710 17.8710 18.0189 18.0189 18.4169 18.4169 18.4854 18.4854 18.7289 18.7289 19.0161 19.0161 19.0222 19.0222 19.0905 19.0905 19.1099 19.1099 19.3391 19.3391 19.4234 19.4234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7105 PWs) bands (ev): -37.2298 -37.2298 -37.1873 -37.1873 -37.1645 -37.1645 -37.1573 -37.1573 -37.1330 -37.1330 -37.1330 -37.1330 -37.1085 -37.1085 -37.1084 -37.1084 -14.8601 -14.8601 -14.8436 -14.8436 -14.8224 -14.8224 -14.8021 -14.8021 -14.7824 -14.7824 -14.7717 -14.7717 -14.6866 -14.6866 -14.5760 -14.5760 -12.9188 -12.9188 -12.9163 -12.9163 -12.8905 -12.8905 -12.8763 -12.8763 -12.8010 -12.8010 -12.7887 -12.7887 -12.6671 -12.6671 -12.6515 -12.6515 -12.6139 -12.6139 -12.5732 -12.5732 -12.5232 -12.5232 -12.4897 -12.4897 -12.4048 -12.4048 -12.3765 -12.3765 -12.3234 -12.3234 -12.2867 -12.2867 4.7606 4.7606 5.7107 5.7107 11.9016 11.9016 11.9154 11.9154 12.4052 12.4052 12.4074 12.4074 12.6461 12.6461 12.8426 12.8426 13.8948 13.8948 13.9074 13.9074 14.3270 14.3270 14.6678 14.6678 14.9518 14.9518 14.9729 14.9729 15.0171 15.0171 15.0579 15.0579 15.0929 15.0929 15.3160 15.3160 15.3232 15.3232 15.5549 15.5549 15.6868 15.6868 15.8794 15.8794 15.9532 15.9532 16.0857 16.0857 16.1139 16.1139 16.1471 16.1471 16.3897 16.3897 16.4443 16.4443 16.6666 16.6666 16.7285 16.7285 17.1171 17.1171 17.2256 17.2256 17.2759 17.2759 17.3175 17.3175 17.3534 17.3534 18.0962 18.0962 18.1360 18.1360 18.3880 18.3880 18.5420 18.5420 18.6092 18.6092 18.9437 18.9437 19.0871 19.0871 19.1417 19.1417 19.1641 19.1641 19.2660 19.2660 19.3035 19.3035 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 0.9981 0.9981 0.9615 0.9615 0.6419 0.6419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 7144 PWs) bands (ev): -37.2661 -37.2661 -37.1967 -37.1967 -37.1722 -37.1722 -37.1669 -37.1669 -37.1267 -37.1267 -37.1209 -37.1209 -37.0877 -37.0877 -37.0850 -37.0850 -14.8886 -14.8886 -14.8834 -14.8834 -14.8353 -14.8353 -14.8241 -14.8241 -14.7611 -14.7611 -14.7559 -14.7559 -14.6639 -14.6639 -14.4945 -14.4945 -12.9352 -12.9352 -12.9150 -12.9150 -12.9028 -12.9028 -12.8393 -12.8393 -12.8056 -12.8056 -12.7742 -12.7742 -12.6990 -12.6990 -12.6866 -12.6866 -12.6634 -12.6634 -12.6079 -12.6079 -12.5817 -12.5817 -12.4638 -12.4638 -12.4076 -12.4076 -12.3531 -12.3531 -12.2902 -12.2902 -12.2213 -12.2213 3.9854 3.9854 7.8081 7.8081 9.8762 9.8762 10.9997 10.9997 11.6224 11.6224 12.5846 12.5846 13.1308 13.1308 13.3450 13.3450 13.5665 13.5665 14.2890 14.2890 14.2961 14.2961 14.3431 14.3431 14.5481 14.5481 14.7048 14.7048 14.9220 14.9220 15.0579 15.0579 15.0865 15.0865 15.1156 15.1156 15.2945 15.2945 15.4391 15.4391 15.7785 15.7785 15.9371 15.9371 16.0524 16.0524 16.0593 16.0593 16.3247 16.3247 16.4035 16.4035 16.4945 16.4945 16.7035 16.7035 16.9787 16.9787 17.0025 17.0025 17.0801 17.0801 17.1433 17.1433 17.2560 17.2560 17.3005 17.3005 17.9279 17.9279 18.1394 18.1394 18.3641 18.3641 18.4645 18.4645 18.4776 18.4776 18.5941 18.5941 18.6999 18.6999 19.1867 19.1867 19.3212 19.3212 19.4387 19.4387 19.6695 19.6695 19.7220 19.7220 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 0.9996 0.9996 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2449 ( 7139 PWs) bands (ev): -37.2541 -37.2541 -37.1896 -37.1896 -37.1704 -37.1704 -37.1649 -37.1649 -37.1340 -37.1340 -37.1225 -37.1225 -37.0951 -37.0951 -37.0919 -37.0919 -14.8799 -14.8799 -14.8700 -14.8700 -14.8309 -14.8309 -14.8049 -14.8049 -14.7686 -14.7686 -14.7621 -14.7621 -14.6822 -14.6822 -14.5218 -14.5218 -12.9363 -12.9363 -12.9098 -12.9098 -12.8778 -12.8778 -12.8524 -12.8524 -12.8225 -12.8225 -12.7895 -12.7895 -12.6922 -12.6922 -12.6588 -12.6588 -12.6314 -12.6314 -12.6031 -12.6031 -12.5666 -12.5666 -12.4658 -12.4658 -12.4019 -12.4019 -12.3507 -12.3507 -12.3173 -12.3173 -12.2559 -12.2559 4.1853 4.1853 6.9168 6.9168 11.0147 11.0147 11.2107 11.2107 11.6750 11.6750 12.7378 12.7378 12.9338 12.9338 12.9666 12.9666 13.8658 13.8658 14.2445 14.2445 14.3186 14.3186 14.4230 14.4230 14.6493 14.6493 14.7516 14.7516 14.8318 14.8318 14.8743 14.8743 15.0069 15.0069 15.2804 15.2804 15.3794 15.3794 15.5272 15.5272 15.8497 15.8497 15.9693 15.9693 16.0083 16.0083 16.1140 16.1140 16.2417 16.2417 16.3370 16.3370 16.4448 16.4448 16.6080 16.6080 16.7883 16.7883 16.8800 16.8800 16.9021 16.9021 17.2502 17.2502 17.3358 17.3358 17.5267 17.5267 17.5902 17.5902 17.8344 17.8344 18.0415 18.0415 18.4914 18.4914 18.5353 18.5353 19.0064 19.0064 19.0747 19.0747 19.2147 19.2147 19.2565 19.2565 19.4856 19.4856 19.5461 19.5461 19.6217 19.6217 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 0.9997 0.9997 0.8673 0.8673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4898 ( 7113 PWs) bands (ev): -37.2221 -37.2221 -37.1837 -37.1837 -37.1745 -37.1745 -37.1677 -37.1677 -37.1295 -37.1295 -37.1231 -37.1231 -37.1123 -37.1123 -37.1094 -37.1094 -14.8565 -14.8565 -14.8445 -14.8445 -14.8396 -14.8396 -14.8111 -14.8111 -14.7669 -14.7669 -14.7273 -14.7273 -14.6987 -14.6987 -14.5975 -14.5975 -12.9362 -12.9362 -12.9141 -12.9141 -12.8888 -12.8888 -12.8576 -12.8576 -12.8030 -12.8030 -12.7690 -12.7690 -12.6648 -12.6648 -12.6435 -12.6435 -12.6030 -12.6030 -12.5763 -12.5763 -12.5308 -12.5308 -12.5010 -12.5010 -12.3982 -12.3982 -12.3816 -12.3816 -12.3395 -12.3395 -12.3005 -12.3005 4.7727 4.7727 5.7123 5.7123 11.7630 11.7630 11.8823 11.8823 12.2980 12.2980 12.4249 12.4249 12.8600 12.8600 13.2633 13.2633 14.0126 14.0126 14.0351 14.0351 14.1386 14.1386 14.5551 14.5551 14.8171 14.8171 14.9736 14.9736 15.0306 15.0306 15.0481 15.0481 15.2296 15.2296 15.2787 15.2787 15.3214 15.3214 15.4129 15.4129 15.5793 15.5793 15.6602 15.6602 15.8477 15.8477 15.9110 15.9110 15.9516 15.9516 15.9912 15.9912 16.3999 16.3999 16.4768 16.4768 16.5317 16.5317 16.7895 16.7895 16.9325 16.9325 17.2297 17.2297 17.2957 17.2957 17.4648 17.4648 17.8167 17.8167 17.9413 17.9413 18.1691 18.1691 18.3464 18.3464 18.4615 18.4615 18.6403 18.6403 18.7474 18.7474 19.0546 19.0546 19.5323 19.5323 19.5591 19.5591 19.7176 19.7176 19.8548 19.8548 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 0.9999 0.9999 0.9920 0.9920 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7118 PWs) bands (ev): -37.2371 -37.2371 -37.2363 -37.2363 -37.1719 -37.1719 -37.1704 -37.1704 -37.1053 -37.1053 -37.1051 -37.1051 -37.0978 -37.0978 -37.0975 -37.0975 -14.8695 -14.8695 -14.8672 -14.8672 -14.8559 -14.8559 -14.8547 -14.8547 -14.7615 -14.7615 -14.7577 -14.7577 -14.5690 -14.5690 -14.5666 -14.5666 -12.9167 -12.9167 -12.9070 -12.9070 -12.8916 -12.8916 -12.8878 -12.8878 -12.8098 -12.8098 -12.8046 -12.8046 -12.6992 -12.6992 -12.6939 -12.6939 -12.5945 -12.5945 -12.5827 -12.5827 -12.5317 -12.5317 -12.5224 -12.5224 -12.3849 -12.3849 -12.3718 -12.3718 -12.2833 -12.2833 -12.2734 -12.2734 4.0167 4.0167 7.8228 7.8228 9.9130 9.9130 10.7467 10.7467 11.7492 11.7492 12.9965 12.9965 13.0633 13.0633 13.3682 13.3682 13.3836 13.3836 14.0481 14.0481 14.2420 14.2420 14.2689 14.2689 14.6515 14.6515 14.7635 14.7635 14.8007 14.8007 14.8425 14.8425 14.8637 14.8637 15.0748 15.0748 15.3566 15.3566 15.4953 15.4953 15.5708 15.5708 15.8965 15.8965 16.0892 16.0892 16.1671 16.1671 16.4173 16.4173 16.7910 16.7910 16.8145 16.8145 16.8258 16.8258 16.9020 16.9020 16.9124 16.9124 16.9856 16.9856 17.0580 17.0580 17.2431 17.2431 17.3165 17.3165 17.8831 17.8831 17.9648 17.9648 18.1625 18.1625 18.3542 18.3542 18.5760 18.5760 18.7498 18.7498 19.1192 19.1192 19.2759 19.2759 19.3771 19.3771 19.5151 19.5151 19.6488 19.6488 20.2164 20.2164 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 0.9998 0.9998 0.9643 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2449 ( 7140 PWs) bands (ev): -37.2269 -37.2269 -37.2262 -37.2262 -37.1705 -37.1705 -37.1694 -37.1694 -37.1124 -37.1124 -37.1124 -37.1124 -37.1025 -37.1025 -37.1023 -37.1023 -14.8659 -14.8659 -14.8645 -14.8645 -14.8408 -14.8408 -14.8339 -14.8339 -14.7665 -14.7665 -14.7615 -14.7615 -14.5953 -14.5953 -14.5882 -14.5882 -12.9313 -12.9313 -12.9006 -12.9006 -12.8693 -12.8693 -12.8653 -12.8653 -12.8324 -12.8324 -12.8200 -12.8200 -12.6745 -12.6745 -12.6480 -12.6480 -12.6070 -12.6070 -12.5856 -12.5856 -12.5194 -12.5194 -12.5082 -12.5082 -12.4027 -12.4027 -12.3834 -12.3834 -12.3113 -12.3113 -12.2807 -12.2807 4.2105 4.2105 6.9198 6.9198 10.9983 10.9983 11.0881 11.0881 11.7483 11.7483 12.7617 12.7617 12.9579 12.9579 13.4510 13.4510 13.5900 13.5900 14.1227 14.1227 14.2388 14.2388 14.4549 14.4549 14.5701 14.5701 14.7261 14.7261 14.7396 14.7396 14.9454 14.9454 14.9928 14.9928 15.0872 15.0872 15.3162 15.3162 15.3988 15.3988 15.6052 15.6052 16.0289 16.0289 16.1428 16.1428 16.1756 16.1756 16.3037 16.3037 16.3396 16.3396 16.5607 16.5607 16.6530 16.6530 16.8425 16.8425 16.9082 16.9082 17.0098 17.0098 17.2015 17.2015 17.2557 17.2557 17.3100 17.3100 17.6548 17.6548 17.6744 17.6744 17.9437 17.9437 18.2446 18.2446 18.9756 18.9756 19.0633 19.0633 19.0926 19.0926 19.2063 19.2063 19.4747 19.4747 19.5534 19.5534 19.9634 19.9634 20.0131 20.0131 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 0.9996 0.9996 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4898 ( 7112 PWs) bands (ev): -37.2011 -37.2011 -37.2006 -37.2006 -37.1757 -37.1757 -37.1757 -37.1757 -37.1212 -37.1212 -37.1207 -37.1207 -37.1137 -37.1137 -37.1134 -37.1134 -14.8552 -14.8552 -14.8500 -14.8500 -14.8344 -14.8344 -14.8266 -14.8266 -14.7364 -14.7364 -14.7266 -14.7266 -14.6606 -14.6606 -14.6496 -14.6496 -12.9356 -12.9356 -12.9186 -12.9186 -12.8853 -12.8853 -12.8753 -12.8753 -12.7693 -12.7693 -12.7430 -12.7430 -12.6790 -12.6790 -12.6364 -12.6364 -12.6038 -12.6038 -12.5684 -12.5684 -12.5363 -12.5363 -12.5123 -12.5123 -12.4021 -12.4021 -12.3756 -12.3756 -12.3527 -12.3527 -12.3202 -12.3202 4.7846 4.7846 5.7138 5.7138 11.6834 11.6834 11.8575 11.8575 12.2108 12.2108 12.5308 12.5308 13.0130 13.0130 13.7582 13.7582 13.9744 13.9744 14.0292 14.0292 14.2158 14.2158 14.6259 14.6259 14.6622 14.6622 14.6850 14.6850 14.8685 14.8685 14.9987 14.9987 15.1483 15.1483 15.1605 15.1605 15.2197 15.2197 15.3143 15.3143 15.3872 15.3872 15.4504 15.4504 15.8061 15.8061 15.8683 15.8683 16.1474 16.1474 16.2958 16.2958 16.5067 16.5067 16.5667 16.5667 16.7162 16.7162 16.7664 16.7664 16.8838 16.8838 17.1631 17.1631 17.3032 17.3032 17.3822 17.3822 17.5961 17.5961 17.5987 17.5987 17.9186 17.9186 18.0623 18.0623 18.7311 18.7311 18.8872 18.8872 19.1213 19.1213 19.2166 19.2166 19.6521 19.6521 19.9009 19.9009 19.9484 19.9484 20.0288 20.0288 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 0.9862 0.9862 0.1767 0.1767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 7134 PWs) bands (ev): -37.2577 -37.2577 -37.2099 -37.2099 -37.1718 -37.1718 -37.1612 -37.1612 -37.1380 -37.1380 -37.1016 -37.1016 -37.1009 -37.1009 -37.0808 -37.0808 -14.8954 -14.8954 -14.8632 -14.8632 -14.8604 -14.8604 -14.8171 -14.8171 -14.7580 -14.7580 -14.7434 -14.7434 -14.6457 -14.6457 -14.5186 -14.5186 -12.9295 -12.9295 -12.9163 -12.9163 -12.8969 -12.8969 -12.8713 -12.8713 -12.7883 -12.7883 -12.7755 -12.7755 -12.7069 -12.7069 -12.6829 -12.6829 -12.6334 -12.6334 -12.5917 -12.5917 -12.5827 -12.5827 -12.4808 -12.4808 -12.4134 -12.4134 -12.3391 -12.3391 -12.3198 -12.3198 -12.2269 -12.2269 4.0117 4.0117 7.8194 7.8194 9.9064 9.9064 11.0558 11.0558 11.3638 11.3638 12.8628 12.8628 13.1562 13.1562 13.3197 13.3197 13.5254 13.5254 14.0831 14.0831 14.3878 14.3878 14.5189 14.5189 14.5306 14.5306 14.6516 14.6516 14.7061 14.7061 14.7176 14.7176 14.9956 14.9956 15.0900 15.0900 15.3552 15.3552 15.4661 15.4661 15.7462 15.7462 15.7635 15.7635 15.8885 15.8885 16.1525 16.1525 16.5351 16.5351 16.5945 16.5945 16.6603 16.6603 16.7654 16.7654 16.9655 16.9655 17.0093 17.0093 17.0839 17.0839 17.0985 17.0985 17.2923 17.2923 17.3211 17.3211 18.0387 18.0387 18.0546 18.0546 18.0872 18.0872 18.3961 18.3961 18.7088 18.7088 18.8327 18.8327 18.9497 18.9497 18.9583 18.9583 19.2884 19.2884 19.3601 19.3601 19.9310 19.9310 20.0033 20.0033 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 0.9937 0.9937 0.9505 0.9505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2449 ( 7125 PWs) bands (ev): -37.2458 -37.2458 -37.2024 -37.2024 -37.1695 -37.1695 -37.1536 -37.1536 -37.1486 -37.1486 -37.1074 -37.1074 -37.1063 -37.1063 -37.0885 -37.0885 -14.8833 -14.8833 -14.8580 -14.8580 -14.8487 -14.8487 -14.7945 -14.7945 -14.7654 -14.7654 -14.7562 -14.7562 -14.6653 -14.6653 -14.5448 -14.5448 -12.9280 -12.9280 -12.9096 -12.9096 -12.8877 -12.8877 -12.8575 -12.8575 -12.8060 -12.8060 -12.7891 -12.7891 -12.6903 -12.6903 -12.6627 -12.6627 -12.6238 -12.6238 -12.5934 -12.5934 -12.5589 -12.5589 -12.4877 -12.4877 -12.4000 -12.4000 -12.3578 -12.3578 -12.3331 -12.3331 -12.2539 -12.2539 4.2064 4.2064 6.9183 6.9183 11.0692 11.0692 11.2556 11.2556 11.4918 11.4918 12.8178 12.8178 12.9323 12.9323 13.1000 13.1000 13.9152 13.9152 14.1934 14.1934 14.3704 14.3704 14.4101 14.4101 14.5836 14.5836 14.6699 14.6699 14.6989 14.6989 14.7352 14.7352 14.9975 14.9975 15.2601 15.2601 15.3867 15.3867 15.5734 15.5734 15.6913 15.6913 15.8380 15.8380 15.9556 15.9556 16.1465 16.1465 16.2429 16.2429 16.4826 16.4826 16.4981 16.4981 16.5534 16.5534 16.6257 16.6257 16.9002 16.9002 17.0606 17.0606 17.1088 17.1088 17.4234 17.4234 17.6149 17.6149 17.6780 17.6780 17.9020 17.9020 17.9778 17.9778 18.4894 18.4894 18.6149 18.6149 19.0026 19.0026 19.0499 19.0499 19.2127 19.2127 19.2774 19.2774 19.6106 19.6106 19.6541 19.6541 19.8001 19.8001 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4898 ( 7117 PWs) bands (ev): -37.2157 -37.2157 -37.1867 -37.1867 -37.1748 -37.1748 -37.1693 -37.1693 -37.1334 -37.1334 -37.1179 -37.1179 -37.1159 -37.1159 -37.1087 -37.1087 -14.8530 -14.8530 -14.8478 -14.8478 -14.8365 -14.8365 -14.8009 -14.8009 -14.7602 -14.7602 -14.7191 -14.7191 -14.7052 -14.7052 -14.6165 -14.6165 -12.9352 -12.9352 -12.9084 -12.9084 -12.8793 -12.8793 -12.8425 -12.8425 -12.8025 -12.8025 -12.7760 -12.7760 -12.6732 -12.6732 -12.6298 -12.6298 -12.6051 -12.6051 -12.5905 -12.5905 -12.5374 -12.5374 -12.5087 -12.5087 -12.3946 -12.3946 -12.3787 -12.3787 -12.3463 -12.3463 -12.3055 -12.3055 4.7821 4.7821 5.7124 5.7124 11.7711 11.7711 11.8548 11.8548 12.3517 12.3517 12.3829 12.3829 12.9697 12.9697 13.3517 13.3517 13.8170 13.8170 14.1768 14.1768 14.4687 14.4687 14.6083 14.6083 14.7982 14.7982 14.8158 14.8158 14.9054 14.9054 14.9512 14.9512 15.0975 15.0975 15.1683 15.1683 15.2991 15.2991 15.3398 15.3398 15.5116 15.5116 15.6283 15.6283 15.7488 15.7488 15.7793 15.7793 16.0288 16.0288 16.2645 16.2645 16.2908 16.2908 16.3086 16.3086 16.6092 16.6092 16.6876 16.6876 16.9864 16.9864 17.1762 17.1762 17.5190 17.5190 17.5508 17.5508 17.7345 17.7345 18.0360 18.0360 18.0600 18.0600 18.0977 18.0977 18.5343 18.5343 18.7817 18.7817 19.0000 19.0000 19.3435 19.3435 19.4641 19.4641 19.5247 19.5247 19.7073 19.7073 19.9533 19.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7140 PWs) bands (ev): -37.2352 -37.2352 -37.2349 -37.2349 -37.1688 -37.1688 -37.1667 -37.1667 -37.1226 -37.1226 -37.1221 -37.1221 -37.0863 -37.0863 -37.0856 -37.0856 -14.8897 -14.8897 -14.8853 -14.8853 -14.8342 -14.8342 -14.8269 -14.8269 -14.7506 -14.7506 -14.7473 -14.7473 -14.5912 -14.5912 -14.5718 -14.5718 -12.9256 -12.9256 -12.9176 -12.9176 -12.9000 -12.9000 -12.8724 -12.8724 -12.7887 -12.7887 -12.7820 -12.7820 -12.7093 -12.7093 -12.6883 -12.6883 -12.5971 -12.5971 -12.5937 -12.5937 -12.5326 -12.5326 -12.5153 -12.5153 -12.4084 -12.4084 -12.4025 -12.4025 -12.2797 -12.2797 -12.2508 -12.2508 4.0384 4.0384 7.8307 7.8307 9.9372 9.9372 10.9385 10.9385 11.4308 11.4308 12.8895 12.8895 13.1367 13.1367 13.3575 13.3575 13.6096 13.6096 13.9089 13.9089 14.2877 14.2877 14.2994 14.2994 14.5148 14.5148 14.5838 14.5838 14.6211 14.6211 14.8659 14.8659 14.9709 14.9709 15.2377 15.2377 15.3374 15.3374 15.3564 15.3564 15.5555 15.5555 15.7581 15.7581 15.9070 15.9070 16.0207 16.0207 16.7438 16.7438 16.7816 16.7816 16.8854 16.8854 16.9022 16.9022 16.9611 16.9611 17.0385 17.0385 17.1027 17.1027 17.2314 17.2314 17.2644 17.2644 17.3178 17.3178 17.8191 17.8191 17.8402 17.8402 17.8786 17.8786 18.4346 18.4346 18.5805 18.5805 18.9385 18.9385 19.0571 19.0571 19.2677 19.2677 19.3475 19.3475 19.6604 19.6604 19.9630 19.9630 20.0415 20.0416 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 0.9999 0.9999 0.9992 0.9992 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2449 ( 7128 PWs) bands (ev): -37.2254 -37.2254 -37.2250 -37.2250 -37.1657 -37.1657 -37.1641 -37.1641 -37.1285 -37.1285 -37.1276 -37.1276 -37.0935 -37.0935 -37.0925 -37.0925 -14.8794 -14.8794 -14.8749 -14.8749 -14.8195 -14.8195 -14.8109 -14.8109 -14.7611 -14.7611 -14.7564 -14.7564 -14.6142 -14.6142 -14.5955 -14.5955 -12.9229 -12.9229 -12.9122 -12.9122 -12.8869 -12.8869 -12.8474 -12.8474 -12.8095 -12.8095 -12.7987 -12.7987 -12.6806 -12.6806 -12.6641 -12.6641 -12.6111 -12.6111 -12.5831 -12.5831 -12.5362 -12.5362 -12.5180 -12.5180 -12.4103 -12.4103 -12.3983 -12.3983 -12.3012 -12.3012 -12.2668 -12.2668 4.2276 4.2276 6.9198 6.9198 11.1230 11.1230 11.1639 11.1639 11.5390 11.5390 12.7690 12.7690 12.9604 12.9604 13.2930 13.2930 13.8994 13.8994 14.0622 14.0622 14.1840 14.1840 14.4239 14.4239 14.4931 14.4931 14.5792 14.5792 14.5863 14.5863 14.9135 14.9135 15.0830 15.0830 15.2920 15.2920 15.3782 15.3782 15.5098 15.5098 15.6062 15.6062 15.7912 15.7912 15.8417 15.8417 15.9084 15.9084 16.3182 16.3182 16.4583 16.4583 16.6218 16.6218 16.7732 16.7732 16.8242 16.8242 17.0128 17.0128 17.0761 17.0761 17.2086 17.2086 17.3412 17.3412 17.3882 17.3882 17.6460 17.6460 17.8241 17.8241 18.0163 18.0163 18.1109 18.1109 18.9139 18.9139 18.9950 18.9950 19.2262 19.2262 19.2514 19.2514 19.3471 19.3471 19.5535 19.5535 19.7875 19.7875 19.9752 19.9752 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 0.8138 0.8138 0.1219 0.1219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4898 ( 7136 PWs) bands (ev): -37.2004 -37.2004 -37.2001 -37.2001 -37.1729 -37.1729 -37.1728 -37.1728 -37.1289 -37.1289 -37.1272 -37.1272 -37.1112 -37.1112 -37.1098 -37.1098 -14.8529 -14.8529 -14.8486 -14.8486 -14.8176 -14.8176 -14.8120 -14.8120 -14.7438 -14.7438 -14.7303 -14.7303 -14.6739 -14.6739 -14.6571 -14.6571 -12.9267 -12.9267 -12.9020 -12.9020 -12.8766 -12.8766 -12.8531 -12.8531 -12.7832 -12.7832 -12.7594 -12.7594 -12.6836 -12.6836 -12.6503 -12.6503 -12.6095 -12.6095 -12.5850 -12.5850 -12.5401 -12.5401 -12.5203 -12.5203 -12.3925 -12.3925 -12.3762 -12.3762 -12.3466 -12.3466 -12.3151 -12.3151 4.7914 4.7914 5.7124 5.7124 11.7646 11.7646 11.8533 11.8533 12.3078 12.3078 12.5035 12.5035 13.0498 13.0498 13.4612 13.4612 13.6591 13.6591 14.3856 14.3856 14.4029 14.4029 14.5664 14.5664 14.6893 14.6893 14.8068 14.8068 14.8868 14.8868 14.9032 14.9032 15.0187 15.0187 15.1490 15.1490 15.2748 15.2748 15.3734 15.3734 15.4071 15.4071 15.4480 15.4480 15.7054 15.7054 15.8204 15.8204 16.0323 16.0323 16.1538 16.1538 16.3362 16.3362 16.5592 16.5592 16.5859 16.5859 17.0040 17.0040 17.1079 17.1079 17.1501 17.1501 17.2721 17.2721 17.5424 17.5424 17.6497 17.6497 17.7413 17.7413 17.8651 17.8651 17.8702 17.8702 18.7391 18.7391 19.1033 19.1033 19.3262 19.3262 19.3503 19.3503 19.5283 19.5283 19.6428 19.6428 19.7480 19.7480 19.9100 19.9100 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 7076 PWs) bands (ev): -37.2332 -37.2332 -37.2332 -37.2332 -37.1634 -37.1634 -37.1599 -37.1599 -37.1348 -37.1348 -37.1348 -37.1348 -37.0810 -37.0810 -37.0798 -37.0798 -14.8982 -14.8982 -14.8933 -14.8933 -14.8226 -14.8226 -14.8138 -14.8138 -14.7343 -14.7343 -14.7322 -14.7322 -14.6142 -14.6142 -14.5829 -14.5829 -12.9361 -12.9361 -12.9294 -12.9294 -12.8925 -12.8925 -12.8621 -12.8621 -12.7731 -12.7731 -12.7649 -12.7649 -12.7120 -12.7120 -12.6662 -12.6662 -12.6359 -12.6359 -12.6006 -12.6006 -12.5135 -12.5135 -12.5043 -12.5043 -12.4449 -12.4449 -12.4265 -12.4265 -12.2731 -12.2731 -12.2375 -12.2375 4.0604 4.0604 7.8386 7.8386 9.9640 9.9640 11.1696 11.1696 11.2137 11.2137 12.6327 12.6327 13.3279 13.3279 13.3374 13.3374 13.8850 13.8850 13.8873 13.8873 13.9055 13.9055 14.0433 14.0433 14.3453 14.3453 14.4349 14.4349 14.6856 14.6856 15.0293 15.0293 15.0717 15.0717 15.3925 15.3925 15.3936 15.3936 15.5474 15.5474 15.5955 15.5955 15.6847 15.6847 15.7108 15.7108 15.8863 15.8863 16.4646 16.4646 16.9969 16.9969 17.0174 17.0174 17.0699 17.0699 17.2211 17.2211 17.2325 17.2325 17.2458 17.2458 17.2664 17.2664 17.2901 17.2901 17.3065 17.3065 17.3454 17.3454 17.6212 17.6212 17.6719 17.6719 18.7152 18.7152 18.7167 18.7167 18.8595 18.8595 19.1998 19.1998 19.2022 19.2022 19.3096 19.3096 19.4586 19.4586 19.9367 19.9367 20.0397 20.0397 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 0.9999 0.9999 0.9998 0.9998 0.9991 0.9991 0.9947 0.9947 0.9825 0.9825 0.7627 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2449 ( 7120 PWs) bands (ev): -37.2240 -37.2240 -37.2239 -37.2239 -37.1559 -37.1559 -37.1526 -37.1526 -37.1445 -37.1445 -37.1445 -37.1445 -37.0891 -37.0891 -37.0877 -37.0877 -14.8858 -14.8858 -14.8802 -14.8802 -14.8069 -14.8069 -14.7958 -14.7958 -14.7495 -14.7495 -14.7471 -14.7471 -14.6356 -14.6356 -14.6066 -14.6066 -12.9197 -12.9197 -12.9150 -12.9150 -12.8933 -12.8933 -12.8383 -12.8383 -12.7840 -12.7840 -12.7834 -12.7834 -12.6840 -12.6840 -12.6617 -12.6617 -12.6397 -12.6397 -12.5875 -12.5875 -12.5498 -12.5498 -12.5244 -12.5244 -12.4155 -12.4155 -12.4095 -12.4095 -12.2932 -12.2932 -12.2560 -12.2560 4.2450 4.2450 6.9199 6.9199 11.1676 11.1676 11.3421 11.3421 11.3807 11.3807 12.7811 12.7811 13.0680 13.0680 13.0687 13.0687 13.9077 13.9077 14.0861 14.0861 14.1781 14.1781 14.1839 14.1839 14.2394 14.2394 14.5074 14.5074 14.8787 14.8787 14.8923 14.8923 15.1675 15.1675 15.3100 15.3100 15.5432 15.5432 15.5619 15.5619 15.6117 15.6117 15.7004 15.7004 15.7513 15.7513 15.7737 15.7737 16.1657 16.1657 16.5800 16.5800 16.5874 16.5874 16.9230 16.9230 16.9979 16.9979 17.0299 17.0299 17.2010 17.2010 17.3664 17.3664 17.4073 17.4073 17.4432 17.4432 17.5078 17.5078 17.6864 17.6864 17.6877 17.6877 18.1843 18.1843 18.8643 18.8643 18.8794 18.8794 19.0084 19.0084 19.2471 19.2471 19.6303 19.6303 19.6708 19.6708 19.7362 19.7362 19.9219 19.9219 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 0.4079 0.4079 0.0328 0.0328 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4898 ( 7152 PWs) bands (ev): -37.1997 -37.1997 -37.1997 -37.1997 -37.1694 -37.1694 -37.1693 -37.1693 -37.1353 -37.1353 -37.1326 -37.1326 -37.1099 -37.1099 -37.1079 -37.1079 -14.8494 -14.8494 -14.8436 -14.8436 -14.8005 -14.8005 -14.7979 -14.7979 -14.7503 -14.7503 -14.7349 -14.7349 -14.6900 -14.6900 -14.6666 -14.6666 -12.8992 -12.8992 -12.8954 -12.8954 -12.8766 -12.8766 -12.8331 -12.8331 -12.7785 -12.7785 -12.7677 -12.7677 -12.6976 -12.6976 -12.6970 -12.6970 -12.6083 -12.6083 -12.5858 -12.5858 -12.5432 -12.5432 -12.5310 -12.5310 -12.3838 -12.3838 -12.3769 -12.3769 -12.3417 -12.3417 -12.3104 -12.3104 4.7982 4.7982 5.7111 5.7111 11.8325 11.8325 11.8581 11.8581 12.4984 12.4984 12.5101 12.5101 13.0714 13.0714 13.1192 13.1192 13.4787 13.4787 14.3489 14.3489 14.6868 14.6868 14.7238 14.7238 14.7297 14.7297 14.7578 14.7578 14.7659 14.7659 14.8976 14.8976 14.9013 14.9013 15.2423 15.2423 15.2462 15.2462 15.3237 15.3237 15.5841 15.5841 15.5972 15.5972 15.6528 15.6528 15.7178 15.7178 15.7695 15.7695 16.2745 16.2745 16.3307 16.3307 16.3485 16.3485 16.7685 16.7685 16.7961 16.7961 17.2616 17.2616 17.4777 17.4777 17.4871 17.4871 17.5429 17.5429 17.5845 17.5845 17.6179 17.6179 17.7040 17.7040 17.7125 17.7125 18.9064 18.9064 19.0584 19.0584 19.2486 19.2486 19.3672 19.3672 19.3698 19.3698 19.4183 19.4183 19.6997 19.6997 19.7137 19.7137 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 0.9993 0.9993 0.0002 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.3613 ev ! total energy = -1095.35442349 Ry Harris-Foulkes estimate = -1095.35442349 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -120.52683167 Ry hartree contribution = 144.65406226 Ry xc contribution = -219.32235787 Ry ewald contribution = -900.15878610 Ry smearing contrib. (-TS) = -0.00051011 Ry convergence has been achieved in 14 iterations Writing output data file Nb4FeP.save init_run : 6.33s CPU 6.49s WALL ( 1 calls) electrons : 193.71s CPU 195.33s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 5.74s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 168.25s CPU 169.65s WALL ( 14 calls) sum_band : 22.59s CPU 22.75s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.86s CPU 2.87s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.35s WALL ( 522 calls) cegterg : 161.72s CPU 162.99s WALL ( 252 calls) Called by sum_band: sum_band:bec : 3.85s CPU 3.81s WALL ( 252 calls) addusdens : 1.50s CPU 1.52s WALL ( 14 calls) Called by *egterg: h_psi : 87.80s CPU 88.56s WALL ( 1081 calls) s_psi : 14.95s CPU 14.87s WALL ( 1081 calls) g_psi : 0.13s CPU 0.16s WALL ( 811 calls) cdiaghg : 46.07s CPU 46.74s WALL ( 1063 calls) cegterg:over : 6.26s CPU 6.21s WALL ( 811 calls) cegterg:upda : 5.19s CPU 5.12s WALL ( 811 calls) cegterg:last : 2.00s CPU 1.99s WALL ( 252 calls) cdiaghg:chol : 3.01s CPU 3.05s WALL ( 1063 calls) cdiaghg:inve : 2.28s CPU 2.31s WALL ( 1063 calls) cdiaghg:para : 4.14s CPU 4.22s WALL ( 2126 calls) Called by h_psi: h_psi:vloc : 65.77s CPU 66.55s WALL ( 1081 calls) h_psi:vnl : 21.78s CPU 21.79s WALL ( 1081 calls) add_vuspsi : 12.24s CPU 12.20s WALL ( 1081 calls) General routines calbec : 13.17s CPU 13.21s WALL ( 1333 calls) fft : 0.21s CPU 0.18s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 74.00s CPU 74.92s WALL ( 492364 calls) interpolate : 0.06s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 25.26s CPU 25.52s WALL ( 492929 calls) PWSCF : 3m25.87s CPU 3m30.03s WALL This run was terminated on: 18:13: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=