Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 3 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 85 49 13 7563 3271 474 Max 87 50 15 7570 3297 479 Sum 3079 1765 499 272323 118205 17159 bravais-lattice index = 14 lattice parameter (alat) = 11.7862 a.u. unit-cell volume = 2803.5748 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 11.786221 celldm(2)= 1.000000 celldm(3)= 1.977233 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.977233 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.505757 ) PseudoPot. # 1 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1685858), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1685858), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1685858), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1685858), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1685858), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1685858), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1685858), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 272323 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 118205 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.01 Mb ( 882, 224) NL pseudopotentials 4.15 Mb ( 441, 616) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7565) G-vector shells 0.03 Mb ( 3561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.06 Mb ( 882, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 4.21 Mb ( 616, 2, 224) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 185.94061, renormalised to 186.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.1 total cpu time spent up to now is 57.3 secs total energy = -1223.23008548 Ry Harris-Foulkes estimate = -1231.04386895 Ry estimated scf accuracy < 10.14811335 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 5.8 total cpu time spent up to now is 98.9 secs total energy = -1218.84936944 Ry Harris-Foulkes estimate = -1240.76952099 Ry estimated scf accuracy < 71.62874113 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 5.1 total cpu time spent up to now is 134.4 secs total energy = -1226.01889434 Ry Harris-Foulkes estimate = -1234.25575085 Ry estimated scf accuracy < 51.91631980 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 5.9 total cpu time spent up to now is 167.7 secs total energy = -1229.27115376 Ry Harris-Foulkes estimate = -1229.48901383 Ry estimated scf accuracy < 1.51851447 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 2.6 total cpu time spent up to now is 187.9 secs total energy = -1229.27723871 Ry Harris-Foulkes estimate = -1229.34211153 Ry estimated scf accuracy < 0.43698980 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 5.1 total cpu time spent up to now is 212.0 secs total energy = -1229.23490475 Ry Harris-Foulkes estimate = -1229.30024303 Ry estimated scf accuracy < 0.22906012 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 7.3 total cpu time spent up to now is 246.9 secs total energy = -1229.29151573 Ry Harris-Foulkes estimate = -1229.30106228 Ry estimated scf accuracy < 0.03611025 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 9.4 total cpu time spent up to now is 286.4 secs total energy = -1229.29643462 Ry Harris-Foulkes estimate = -1229.29782391 Ry estimated scf accuracy < 0.00577964 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.11E-06, avg # of iterations = 12.4 total cpu time spent up to now is 340.5 secs total energy = -1229.29691194 Ry Harris-Foulkes estimate = -1229.29815287 Ry estimated scf accuracy < 0.00612679 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.11E-06, avg # of iterations = 7.8 total cpu time spent up to now is 367.4 secs total energy = -1229.29658348 Ry Harris-Foulkes estimate = -1229.29748419 Ry estimated scf accuracy < 0.00239811 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 6.5 total cpu time spent up to now is 400.2 secs total energy = -1229.29720898 Ry Harris-Foulkes estimate = -1229.29731282 Ry estimated scf accuracy < 0.00056935 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.8 total cpu time spent up to now is 421.0 secs total energy = -1229.29714076 Ry Harris-Foulkes estimate = -1229.29724636 Ry estimated scf accuracy < 0.00023185 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 4.0 total cpu time spent up to now is 448.8 secs total energy = -1229.29720994 Ry Harris-Foulkes estimate = -1229.29724803 Ry estimated scf accuracy < 0.00011241 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 4.0 total cpu time spent up to now is 471.6 secs total energy = -1229.29722312 Ry Harris-Foulkes estimate = -1229.29722457 Ry estimated scf accuracy < 0.00000420 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 4.9 total cpu time spent up to now is 514.5 secs total energy = -1229.29722873 Ry Harris-Foulkes estimate = -1229.29722986 Ry estimated scf accuracy < 0.00000815 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 533.8 secs total energy = -1229.29722888 Ry Harris-Foulkes estimate = -1229.29722922 Ry estimated scf accuracy < 0.00000168 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 1.1 total cpu time spent up to now is 552.1 secs total energy = -1229.29722866 Ry Harris-Foulkes estimate = -1229.29722896 Ry estimated scf accuracy < 0.00000073 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-10, avg # of iterations = 3.9 total cpu time spent up to now is 582.9 secs total energy = -1229.29722887 Ry Harris-Foulkes estimate = -1229.29722888 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-11, avg # of iterations = 4.1 total cpu time spent up to now is 606.7 secs total energy = -1229.29722887 Ry Harris-Foulkes estimate = -1229.29722887 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-12, avg # of iterations = 4.0 total cpu time spent up to now is 640.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14757 PWs) bands (ev): -31.8359 -31.8359 -31.8079 -31.8079 -31.8003 -31.8003 -31.7721 -31.7721 -31.7684 -31.7684 -31.7684 -31.7684 -31.7451 -31.7451 -31.7451 -31.7451 -31.7425 -31.7425 -31.7425 -31.7425 -31.7190 -31.7190 -31.7190 -31.7190 -13.3364 -13.3364 -13.2903 -13.2903 -13.2765 -13.2765 -13.2334 -13.2334 -13.2265 -13.2265 -13.2205 -13.2205 -13.1972 -13.1972 -13.1923 -13.1923 -13.1711 -13.1711 -13.1195 -13.1195 -13.0942 -13.0942 -13.0320 -13.0320 -12.9197 -12.9197 -12.8957 -12.8957 -12.8911 -12.8911 -12.8874 -12.8874 -12.8864 -12.8864 -12.8712 -12.8712 -12.8305 -12.8305 -12.7766 -12.7766 -12.7742 -12.7742 -12.7635 -12.7635 -12.7497 -12.7497 -12.7456 -12.7456 -12.7191 -12.7191 -12.6824 -12.6824 -12.6450 -12.6450 -12.6385 -12.6385 -12.6281 -12.6281 -12.5971 -12.5971 -12.5370 -12.5370 -12.5245 -12.5245 -12.5188 -12.5188 -12.5136 -12.5136 -12.5007 -12.5007 -12.4814 -12.4814 -5.5970 -5.5970 -5.5305 -5.5305 -4.9156 -4.9156 -4.9155 -4.9155 -4.9107 -4.9107 -4.9107 -4.9107 -3.6522 -3.6522 -3.6020 -3.6020 -3.4436 -3.4436 -3.4352 -3.4352 4.0098 4.0098 4.0123 4.0123 4.0423 4.0423 4.0480 4.0480 4.0532 4.0532 4.0829 4.0829 4.6766 4.6766 4.8708 4.8708 5.0537 5.0537 5.0571 5.0571 5.0637 5.0637 5.0678 5.0678 5.1036 5.1036 5.1117 5.1117 5.2538 5.2538 5.2655 5.2655 5.6763 5.6763 5.6804 5.6804 5.9988 5.9988 6.3857 6.3857 6.3891 6.3891 6.6073 6.6073 6.6219 6.6219 6.6258 6.6258 6.7199 6.7199 6.7201 6.7201 6.7321 6.7321 6.7327 6.7327 6.8190 6.8190 6.9133 6.9133 6.9317 6.9317 7.2752 7.2752 8.5335 8.5335 8.5685 8.5685 8.5693 8.5693 8.6079 8.6079 9.2755 9.2755 9.3648 9.3648 9.5420 9.5420 9.5882 9.5882 9.6703 9.6703 9.7184 9.7184 10.7710 10.7710 11.1126 11.1126 11.1174 11.1174 11.1223 11.1223 11.1237 11.1237 11.1808 11.1808 11.2359 11.2359 11.4078 11.4078 11.5941 11.5941 11.8182 11.8182 11.9636 11.9637 11.9885 11.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9857 0.9857 0.9848 0.9848 0.7922 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1686 ( 14804 PWs) bands (ev): -31.8317 -31.8317 -31.8204 -31.8204 -31.7878 -31.7878 -31.7763 -31.7763 -31.7651 -31.7651 -31.7651 -31.7651 -31.7561 -31.7561 -31.7561 -31.7561 -31.7314 -31.7314 -31.7314 -31.7314 -31.7223 -31.7223 -31.7223 -31.7223 -13.3038 -13.3038 -13.2877 -13.2877 -13.2798 -13.2798 -13.2267 -13.2267 -13.2215 -13.2215 -13.2150 -13.2150 -13.2091 -13.2091 -13.2015 -13.2015 -13.1982 -13.1982 -13.1814 -13.1814 -13.0387 -13.0387 -13.0277 -13.0277 -12.9259 -12.9259 -12.9118 -12.9118 -12.8879 -12.8879 -12.8719 -12.8719 -12.8713 -12.8713 -12.8657 -12.8657 -12.8411 -12.8411 -12.8273 -12.8273 -12.7825 -12.7825 -12.7794 -12.7794 -12.7423 -12.7423 -12.7323 -12.7323 -12.6735 -12.6735 -12.6473 -12.6473 -12.6469 -12.6469 -12.6249 -12.6249 -12.6160 -12.6160 -12.6003 -12.6003 -12.5602 -12.5602 -12.5400 -12.5400 -12.5223 -12.5223 -12.5192 -12.5192 -12.4985 -12.4985 -12.4890 -12.4890 -5.5806 -5.5806 -5.5474 -5.5474 -4.9156 -4.9156 -4.9155 -4.9155 -4.9107 -4.9107 -4.9107 -4.9107 -3.6394 -3.6394 -3.6143 -3.6143 -3.4415 -3.4415 -3.4373 -3.4373 4.0184 4.0184 4.0215 4.0215 4.0346 4.0346 4.0418 4.0418 4.0572 4.0572 4.0747 4.0747 4.7196 4.7196 4.8151 4.8151 5.0534 5.0534 5.0541 5.0541 5.0632 5.0632 5.0643 5.0643 5.1385 5.1385 5.1480 5.1480 5.2121 5.2121 5.2232 5.2232 5.6774 5.6774 5.6794 5.6794 6.1207 6.1207 6.3921 6.3921 6.4424 6.4424 6.4456 6.4456 6.5555 6.5555 6.5587 6.5587 6.7341 6.7341 6.7347 6.7347 6.7357 6.7357 6.7366 6.7366 6.9176 6.9176 6.9270 6.9270 6.9935 6.9935 7.1898 7.1898 8.5421 8.5421 8.5597 8.5597 8.5788 8.5788 8.5980 8.5980 9.3381 9.3381 9.3829 9.3829 9.5767 9.5767 9.6232 9.6232 9.6412 9.6412 9.6887 9.6887 10.7856 10.7856 10.9878 10.9878 11.1047 11.1047 11.1073 11.1073 11.1091 11.1091 11.1096 11.1096 11.2179 11.2179 11.3043 11.3043 11.6592 11.6592 11.8287 11.8287 12.0899 12.0899 12.1031 12.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9925 0.9925 0.9700 0.9700 0.8870 0.8870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 14786 PWs) bands (ev): -31.8300 -31.8300 -31.8023 -31.8023 -31.7955 -31.7955 -31.7740 -31.7740 -31.7688 -31.7688 -31.7675 -31.7675 -31.7496 -31.7496 -31.7480 -31.7480 -31.7453 -31.7453 -31.7428 -31.7428 -31.7233 -31.7233 -31.7192 -31.7192 -13.3233 -13.3233 -13.2872 -13.2872 -13.2643 -13.2643 -13.2349 -13.2349 -13.2224 -13.2224 -13.2187 -13.2187 -13.1913 -13.1913 -13.1820 -13.1820 -13.1636 -13.1636 -13.1152 -13.1152 -13.0968 -13.0968 -13.0230 -13.0230 -12.9217 -12.9217 -12.9090 -12.9090 -12.8837 -12.8837 -12.8787 -12.8787 -12.8674 -12.8674 -12.8435 -12.8435 -12.8205 -12.8205 -12.7861 -12.7861 -12.7833 -12.7833 -12.7642 -12.7642 -12.7446 -12.7446 -12.7401 -12.7401 -12.7208 -12.7208 -12.6986 -12.6986 -12.6574 -12.6574 -12.6399 -12.6399 -12.6304 -12.6304 -12.6049 -12.6049 -12.5574 -12.5574 -12.5464 -12.5464 -12.5254 -12.5254 -12.5233 -12.5233 -12.5143 -12.5143 -12.4974 -12.4974 -5.5485 -5.5485 -5.5008 -5.5008 -4.9381 -4.9381 -4.9357 -4.9357 -4.9248 -4.9248 -4.9207 -4.9207 -3.6293 -3.6293 -3.5988 -3.5988 -3.4539 -3.4539 -3.4502 -3.4502 3.7715 3.7715 3.8475 3.8475 3.9885 3.9885 4.0133 4.0133 4.2222 4.2222 4.2328 4.2328 4.7329 4.7329 4.7956 4.7956 4.9861 4.9861 5.0069 5.0069 5.0274 5.0274 5.0872 5.0872 5.1275 5.1275 5.1311 5.1311 5.2670 5.2670 5.3625 5.3625 5.9596 5.9596 5.9692 5.9692 6.0874 6.0874 6.3114 6.3114 6.3981 6.3981 6.4706 6.4706 6.5306 6.5306 6.5702 6.5702 6.6720 6.6720 6.7981 6.7981 6.7991 6.7991 6.8059 6.8059 6.8673 6.8673 6.8874 6.8874 7.0488 7.0488 7.2948 7.2948 8.5186 8.5186 8.5591 8.5591 8.5997 8.5997 8.6221 8.6221 9.1587 9.1587 9.3941 9.3941 9.4045 9.4045 9.5072 9.5072 9.5501 9.5501 9.6395 9.6395 10.6096 10.6096 10.8254 10.8254 10.8441 10.8441 10.8947 10.8947 11.1973 11.1973 11.3141 11.3141 11.3374 11.3374 11.6786 11.6786 11.7776 11.7777 11.7854 11.7854 11.8578 11.8578 11.8795 11.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9928 0.9928 0.8739 0.8739 0.5733 0.5733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1686 ( 14772 PWs) bands (ev): -31.8259 -31.8259 -31.8148 -31.8148 -31.7829 -31.7829 -31.7716 -31.7716 -31.7707 -31.7707 -31.7655 -31.7655 -31.7614 -31.7614 -31.7565 -31.7565 -31.7360 -31.7360 -31.7316 -31.7316 -31.7267 -31.7267 -31.7225 -31.7225 -13.2940 -13.2940 -13.2818 -13.2818 -13.2680 -13.2680 -13.2277 -13.2277 -13.2206 -13.2206 -13.2148 -13.2148 -13.2050 -13.2050 -13.1990 -13.1990 -13.1795 -13.1795 -13.1686 -13.1686 -13.0425 -13.0425 -13.0237 -13.0237 -12.9238 -12.9238 -12.9148 -12.9148 -12.8788 -12.8788 -12.8726 -12.8726 -12.8586 -12.8586 -12.8493 -12.8493 -12.8316 -12.8316 -12.8247 -12.8247 -12.7825 -12.7825 -12.7748 -12.7748 -12.7469 -12.7469 -12.7384 -12.7384 -12.6745 -12.6745 -12.6613 -12.6613 -12.6551 -12.6551 -12.6282 -12.6282 -12.6169 -12.6169 -12.6080 -12.6080 -12.5656 -12.5656 -12.5518 -12.5518 -12.5376 -12.5376 -12.5350 -12.5350 -12.5182 -12.5182 -12.5074 -12.5074 -5.5366 -5.5366 -5.5128 -5.5128 -4.9377 -4.9377 -4.9360 -4.9360 -4.9240 -4.9240 -4.9216 -4.9216 -3.6215 -3.6215 -3.6063 -3.6063 -3.4530 -3.4530 -3.4512 -3.4512 3.7909 3.7909 3.8295 3.8295 3.9911 3.9911 4.0091 4.0091 4.2220 4.2220 4.2322 4.2322 4.7479 4.7479 4.7793 4.7793 4.9899 4.9899 5.0079 5.0079 5.0296 5.0296 5.0752 5.0752 5.1290 5.1290 5.1343 5.1343 5.2876 5.2876 5.3335 5.3335 5.9606 5.9606 5.9647 5.9647 6.1510 6.1510 6.3041 6.3041 6.3919 6.3919 6.4508 6.4508 6.4864 6.4864 6.5609 6.5609 6.7147 6.7147 6.7791 6.7791 6.8065 6.8065 6.8084 6.8084 6.8723 6.8723 6.8822 6.8822 7.1032 7.1032 7.2257 7.2257 8.5370 8.5370 8.5630 8.5630 8.5901 8.5901 8.6065 8.6065 9.2236 9.2236 9.3327 9.3327 9.4728 9.4728 9.5101 9.5101 9.5751 9.5751 9.6346 9.6346 10.6613 10.6613 10.7659 10.7659 10.8674 10.8674 10.9023 10.9023 11.0257 11.0257 11.1520 11.1520 11.4464 11.4464 11.5473 11.5473 11.5799 11.5799 11.6229 11.6229 12.0117 12.0117 12.1798 12.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9904 0.9904 0.9338 0.9338 0.8086 0.8086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 14774 PWs) bands (ev): -31.8164 -31.8164 -31.7892 -31.7892 -31.7874 -31.7874 -31.7842 -31.7842 -31.7696 -31.7696 -31.7609 -31.7609 -31.7601 -31.7601 -31.7567 -31.7567 -31.7458 -31.7458 -31.7435 -31.7435 -31.7334 -31.7334 -31.7195 -31.7195 -13.2959 -13.2959 -13.2814 -13.2814 -13.2408 -13.2408 -13.2342 -13.2342 -13.2201 -13.2201 -13.2068 -13.2068 -13.1742 -13.1742 -13.1583 -13.1583 -13.1352 -13.1352 -13.1244 -13.1244 -13.1039 -13.1039 -13.0508 -13.0508 -12.9200 -12.9200 -12.9147 -12.9147 -12.8767 -12.8767 -12.8544 -12.8544 -12.8435 -12.8435 -12.8150 -12.8150 -12.8112 -12.8112 -12.7967 -12.7967 -12.7743 -12.7743 -12.7632 -12.7632 -12.7496 -12.7496 -12.7317 -12.7317 -12.7105 -12.7105 -12.6953 -12.6953 -12.6840 -12.6840 -12.6637 -12.6637 -12.6403 -12.6403 -12.6315 -12.6315 -12.5904 -12.5904 -12.5862 -12.5862 -12.5600 -12.5600 -12.5283 -12.5283 -12.5237 -12.5237 -12.5119 -12.5119 -5.4597 -5.4597 -5.4468 -5.4468 -4.9869 -4.9869 -4.9771 -4.9771 -4.9455 -4.9455 -4.9344 -4.9344 -3.5840 -3.5840 -3.5797 -3.5797 -3.4873 -3.4873 -3.4805 -3.4805 3.6706 3.6706 3.7213 3.7213 3.8829 3.8829 3.9240 3.9240 4.2712 4.2712 4.2965 4.2965 4.7587 4.7587 4.7861 4.7861 4.9131 4.9131 4.9157 4.9157 4.9580 4.9580 5.0297 5.0297 5.1474 5.1474 5.3267 5.3267 5.5074 5.5074 5.5498 5.5498 6.2200 6.2200 6.2559 6.2559 6.2776 6.2776 6.2964 6.2964 6.3436 6.3436 6.3765 6.3765 6.4277 6.4277 6.5095 6.5095 6.7178 6.7178 6.7565 6.7565 6.7900 6.7900 6.8692 6.8692 6.9307 6.9307 6.9391 6.9391 7.1768 7.1768 7.3324 7.3324 8.5370 8.5370 8.5879 8.5879 8.6239 8.6239 8.6501 8.6501 8.9170 8.9170 9.1066 9.1066 9.1915 9.1915 9.3689 9.3689 9.3734 9.3734 9.8691 9.8691 10.3894 10.3894 10.4976 10.4976 10.8133 10.8133 10.8614 10.8614 11.1172 11.1172 11.1711 11.1711 11.1947 11.1947 11.3695 11.3695 11.6421 11.6421 11.8339 11.8339 11.9219 11.9219 12.0914 12.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9429 0.9429 0.5394 0.5394 0.1457 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1686 ( 14782 PWs) bands (ev): -31.8125 -31.8125 -31.8017 -31.8017 -31.7838 -31.7838 -31.7740 -31.7740 -31.7716 -31.7716 -31.7661 -31.7661 -31.7608 -31.7608 -31.7570 -31.7570 -31.7470 -31.7470 -31.7372 -31.7372 -31.7320 -31.7320 -31.7229 -31.7229 -13.2782 -13.2782 -13.2637 -13.2637 -13.2508 -13.2508 -13.2259 -13.2259 -13.2151 -13.2151 -13.2075 -13.2075 -13.1991 -13.1991 -13.1788 -13.1788 -13.1524 -13.1524 -13.1348 -13.1348 -13.0726 -13.0726 -13.0535 -13.0535 -12.9193 -12.9193 -12.9089 -12.9089 -12.8762 -12.8762 -12.8629 -12.8629 -12.8553 -12.8553 -12.8394 -12.8394 -12.8187 -12.8187 -12.7966 -12.7966 -12.7669 -12.7669 -12.7555 -12.7555 -12.7498 -12.7498 -12.7287 -12.7287 -12.6963 -12.6963 -12.6828 -12.6828 -12.6675 -12.6675 -12.6588 -12.6588 -12.6189 -12.6189 -12.6163 -12.6163 -12.5871 -12.5871 -12.5842 -12.5842 -12.5614 -12.5614 -12.5503 -12.5503 -12.5401 -12.5401 -12.5288 -12.5288 -5.4564 -5.4564 -5.4500 -5.4500 -4.9845 -4.9845 -4.9795 -4.9795 -4.9428 -4.9428 -4.9372 -4.9372 -3.5828 -3.5828 -3.5807 -3.5807 -3.4857 -3.4857 -3.4823 -3.4823 3.6840 3.6840 3.7097 3.7097 3.8913 3.8913 3.9136 3.9136 4.2757 4.2757 4.2894 4.2894 4.7647 4.7647 4.7784 4.7784 4.8921 4.8921 4.9183 4.9183 4.9738 4.9738 5.0266 5.0266 5.1951 5.1951 5.2850 5.2850 5.5204 5.5204 5.5419 5.5419 6.2210 6.2210 6.2422 6.2422 6.2842 6.2842 6.2874 6.2874 6.3383 6.3383 6.3605 6.3605 6.4784 6.4784 6.5176 6.5176 6.7205 6.7205 6.7378 6.7378 6.8101 6.8101 6.8475 6.8475 6.9326 6.9326 6.9371 6.9371 7.2047 7.2047 7.2804 7.2804 8.5553 8.5553 8.5835 8.5835 8.6183 8.6183 8.6340 8.6340 8.9772 8.9772 9.0717 9.0717 9.2235 9.2235 9.2927 9.2927 9.5403 9.5403 9.7728 9.7728 10.4513 10.4513 10.5349 10.5349 10.7502 10.7502 10.8453 10.8453 11.0080 11.0080 11.0758 11.0758 11.1125 11.1125 11.2290 11.2290 11.8260 11.8260 11.9473 11.9473 11.9994 11.9994 12.0447 12.0448 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 14765 PWs) bands (ev): -31.8199 -31.8199 -31.7925 -31.7925 -31.7871 -31.7871 -31.7838 -31.7838 -31.7695 -31.7695 -31.7595 -31.7595 -31.7575 -31.7575 -31.7574 -31.7574 -31.7457 -31.7457 -31.7434 -31.7434 -31.7309 -31.7309 -31.7195 -31.7195 -13.3016 -13.3016 -13.2775 -13.2775 -13.2435 -13.2435 -13.2330 -13.2330 -13.2189 -13.2189 -13.2059 -13.2059 -13.1788 -13.1788 -13.1722 -13.1722 -13.1533 -13.1533 -13.1190 -13.1190 -13.1024 -13.1024 -13.0382 -13.0382 -12.9219 -12.9219 -12.9142 -12.9142 -12.8842 -12.8842 -12.8574 -12.8574 -12.8480 -12.8480 -12.8194 -12.8194 -12.8062 -12.8062 -12.7949 -12.7949 -12.7862 -12.7862 -12.7630 -12.7630 -12.7476 -12.7476 -12.7356 -12.7356 -12.7180 -12.7180 -12.6983 -12.6983 -12.6709 -12.6709 -12.6457 -12.6457 -12.6375 -12.6375 -12.6217 -12.6217 -12.5870 -12.5870 -12.5822 -12.5822 -12.5548 -12.5548 -12.5264 -12.5264 -12.5213 -12.5213 -12.5121 -12.5121 -5.4791 -5.4791 -5.4582 -5.4582 -4.9684 -4.9684 -4.9641 -4.9641 -4.9459 -4.9459 -4.9384 -4.9384 -3.5919 -3.5919 -3.5851 -3.5851 -3.4775 -3.4775 -3.4772 -3.4772 3.6883 3.6883 3.7574 3.7574 3.8894 3.8894 3.9229 3.9229 4.2614 4.2614 4.2908 4.2908 4.7471 4.7471 4.7994 4.7994 4.9104 4.9104 4.9857 4.9857 4.9904 4.9904 5.1199 5.1199 5.1322 5.1322 5.2909 5.2909 5.3164 5.3164 5.4701 5.4701 6.1388 6.1388 6.2164 6.2164 6.2851 6.2851 6.3280 6.3280 6.3410 6.3410 6.4246 6.4246 6.5150 6.5150 6.5756 6.5756 6.5893 6.5893 6.7426 6.7426 6.7704 6.7704 6.8108 6.8108 6.9590 6.9590 6.9761 6.9761 7.1513 7.1513 7.3244 7.3244 8.5540 8.5540 8.5617 8.5617 8.6253 8.6253 8.6408 8.6408 8.9828 8.9828 9.1416 9.1416 9.2382 9.2382 9.3688 9.3688 9.4239 9.4239 9.8306 9.8306 10.4445 10.4445 10.4558 10.4558 10.7758 10.7758 10.8474 10.8474 11.2353 11.2353 11.3167 11.3167 11.4546 11.4546 11.4696 11.4696 11.5898 11.5898 11.7115 11.7115 11.8364 11.8364 11.9174 11.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9913 0.9913 0.5140 0.5140 0.2534 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1686 ( 14763 PWs) bands (ev): -31.8159 -31.8159 -31.8050 -31.8050 -31.7803 -31.7803 -31.7745 -31.7745 -31.7706 -31.7706 -31.7661 -31.7661 -31.7635 -31.7635 -31.7570 -31.7570 -31.7442 -31.7442 -31.7345 -31.7345 -31.7320 -31.7320 -31.7229 -31.7229 -13.2771 -13.2771 -13.2681 -13.2681 -13.2483 -13.2483 -13.2247 -13.2247 -13.2135 -13.2135 -13.2110 -13.2110 -13.2003 -13.2003 -13.1838 -13.1838 -13.1633 -13.1633 -13.1558 -13.1558 -13.0618 -13.0618 -13.0424 -13.0424 -12.9207 -12.9207 -12.9149 -12.9149 -12.8806 -12.8806 -12.8596 -12.8596 -12.8536 -12.8536 -12.8378 -12.8378 -12.8199 -12.8199 -12.8089 -12.8089 -12.7738 -12.7738 -12.7615 -12.7615 -12.7452 -12.7452 -12.7429 -12.7429 -12.6833 -12.6833 -12.6755 -12.6755 -12.6612 -12.6612 -12.6427 -12.6427 -12.6227 -12.6227 -12.6111 -12.6111 -12.5827 -12.5827 -12.5800 -12.5800 -12.5575 -12.5575 -12.5478 -12.5478 -12.5369 -12.5369 -12.5279 -12.5279 -5.4738 -5.4738 -5.4634 -5.4634 -4.9673 -4.9673 -4.9652 -4.9652 -4.9440 -4.9440 -4.9403 -4.9403 -3.5902 -3.5902 -3.5868 -3.5868 -3.4775 -3.4775 -3.4773 -3.4773 3.7055 3.7055 3.7401 3.7401 3.8978 3.8978 3.9146 3.9146 4.2679 4.2679 4.2825 4.2825 4.7596 4.7596 4.7857 4.7857 4.9187 4.9187 4.9447 4.9447 5.0443 5.0443 5.0973 5.0973 5.1531 5.1531 5.2141 5.2141 5.3938 5.3938 5.4534 5.4534 6.1769 6.1769 6.2308 6.2308 6.2642 6.2642 6.2755 6.2755 6.3747 6.3747 6.4465 6.4465 6.4612 6.4612 6.5332 6.5332 6.6775 6.6775 6.7572 6.7572 6.7690 6.7690 6.7739 6.7739 6.9635 6.9635 6.9721 6.9721 7.1844 7.1844 7.2697 7.2697 8.5659 8.5659 8.5730 8.5730 8.6141 8.6141 8.6252 8.6252 9.0257 9.0257 9.1049 9.1049 9.2826 9.2826 9.3757 9.3757 9.5010 9.5010 9.7326 9.7326 10.5362 10.5362 10.5564 10.5564 10.6905 10.6905 10.8627 10.8627 10.8960 10.8960 11.0998 11.0998 11.5522 11.5522 11.5863 11.5863 11.5925 11.5925 11.6606 11.6606 11.8906 11.8906 11.9727 11.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9801 0.9801 0.7068 0.7068 0.5158 0.5158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 14758 PWs) bands (ev): -31.8083 -31.8083 -31.7950 -31.7950 -31.7813 -31.7813 -31.7775 -31.7775 -31.7702 -31.7702 -31.7684 -31.7684 -31.7664 -31.7664 -31.7503 -31.7503 -31.7460 -31.7460 -31.7441 -31.7441 -31.7395 -31.7395 -31.7197 -31.7197 -13.2810 -13.2810 -13.2738 -13.2738 -13.2336 -13.2336 -13.2210 -13.2210 -13.2167 -13.2167 -13.1928 -13.1928 -13.1658 -13.1658 -13.1558 -13.1558 -13.1414 -13.1414 -13.1228 -13.1228 -13.1114 -13.1114 -13.0861 -13.0861 -12.9248 -12.9248 -12.9069 -12.9069 -12.8779 -12.8779 -12.8681 -12.8681 -12.8309 -12.8309 -12.8170 -12.8170 -12.8078 -12.8078 -12.8011 -12.8011 -12.7848 -12.7848 -12.7641 -12.7641 -12.7344 -12.7344 -12.7135 -12.7135 -12.6940 -12.6940 -12.6929 -12.6929 -12.6756 -12.6756 -12.6591 -12.6591 -12.6525 -12.6525 -12.6327 -12.6327 -12.6106 -12.6106 -12.6029 -12.6029 -12.5833 -12.5833 -12.5304 -12.5304 -12.5249 -12.5249 -12.5165 -12.5165 -5.4328 -5.4328 -5.4280 -5.4280 -4.9893 -4.9893 -4.9814 -4.9814 -4.9610 -4.9610 -4.9527 -4.9527 -3.5615 -3.5615 -3.5527 -3.5527 -3.5105 -3.5105 -3.5068 -3.5068 3.6962 3.6962 3.7233 3.7233 3.8095 3.8095 3.8382 3.8382 4.2534 4.2534 4.3135 4.3135 4.7603 4.7603 4.8327 4.8327 4.8347 4.8347 4.9297 4.9297 5.0682 5.0682 5.1241 5.1241 5.1482 5.1482 5.4255 5.4255 5.4286 5.4286 5.4457 5.4457 6.0162 6.0162 6.3578 6.3578 6.3780 6.3780 6.4082 6.4082 6.4273 6.4273 6.4687 6.4687 6.4953 6.4953 6.5328 6.5328 6.6605 6.6605 6.6621 6.6621 6.7284 6.7284 6.7399 6.7399 7.0225 7.0225 7.1124 7.1124 7.1689 7.1689 7.3454 7.3454 8.5691 8.5691 8.6123 8.6123 8.6324 8.6324 8.6579 8.6579 8.9091 8.9091 9.0500 9.0500 9.0756 9.0756 9.2086 9.2086 9.2930 9.2930 9.8711 9.8711 10.3341 10.3341 10.5314 10.5314 10.8674 10.8674 10.9627 10.9627 11.0183 11.0183 11.1768 11.1768 11.1964 11.1964 11.3575 11.3575 11.7168 11.7168 11.7450 11.7450 11.7889 11.7889 11.8497 11.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.7330 0.7330 0.3860 0.3860 0.0878 0.0878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1686 ( 14755 PWs) bands (ev): -31.8045 -31.8045 -31.7940 -31.7940 -31.7913 -31.7913 -31.7813 -31.7813 -31.7667 -31.7667 -31.7648 -31.7648 -31.7576 -31.7576 -31.7542 -31.7542 -31.7535 -31.7535 -31.7434 -31.7434 -31.7323 -31.7323 -31.7231 -31.7231 -13.2650 -13.2650 -13.2539 -13.2539 -13.2375 -13.2375 -13.2199 -13.2199 -13.2088 -13.2088 -13.2005 -13.2005 -13.1967 -13.1967 -13.1734 -13.1734 -13.1391 -13.1391 -13.1276 -13.1276 -13.0986 -13.0986 -13.0890 -13.0890 -12.9174 -12.9174 -12.9037 -12.9037 -12.8784 -12.8784 -12.8747 -12.8747 -12.8590 -12.8590 -12.8477 -12.8477 -12.8059 -12.8059 -12.7957 -12.7957 -12.7661 -12.7661 -12.7449 -12.7449 -12.7267 -12.7267 -12.7179 -12.7179 -12.6990 -12.6990 -12.6929 -12.6929 -12.6627 -12.6627 -12.6544 -12.6544 -12.6196 -12.6196 -12.6143 -12.6143 -12.6034 -12.6034 -12.5979 -12.5979 -12.5822 -12.5822 -12.5554 -12.5554 -12.5433 -12.5433 -12.5354 -12.5354 -5.4316 -5.4316 -5.4292 -5.4292 -4.9873 -4.9873 -4.9833 -4.9833 -4.9590 -4.9590 -4.9548 -4.9548 -3.5594 -3.5594 -3.5550 -3.5550 -3.5096 -3.5096 -3.5078 -3.5078 3.7029 3.7029 3.7164 3.7164 3.8165 3.8165 3.8309 3.8309 4.2667 4.2667 4.2965 4.2965 4.7780 4.7780 4.8144 4.8144 4.8540 4.8540 4.8993 4.8993 5.0885 5.0885 5.1169 5.1169 5.2040 5.2040 5.3415 5.3415 5.4313 5.4313 5.4392 5.4392 6.1306 6.1306 6.3098 6.3098 6.3776 6.3776 6.4056 6.4056 6.4288 6.4288 6.4466 6.4466 6.4879 6.4879 6.5118 6.5118 6.6684 6.6684 6.6704 6.6704 6.7298 6.7298 6.7358 6.7358 7.0484 7.0484 7.0929 7.0929 7.2050 7.2050 7.2917 7.2917 8.5811 8.5811 8.6037 8.6037 8.6307 8.6307 8.6449 8.6449 8.9580 8.9580 9.0354 9.0354 9.0949 9.0949 9.1689 9.1689 9.4464 9.4464 9.7360 9.7360 10.4312 10.4312 10.6066 10.6066 10.6894 10.6894 10.8177 10.8177 10.9216 10.9216 11.0218 11.0218 11.2858 11.2858 11.4946 11.4946 11.6034 11.6034 11.7067 11.7067 11.9402 11.9402 11.9934 11.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.8380 0.8380 0.4151 0.4151 0.2002 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.1686 ( 14763 PWs) bands (ev): -31.8159 -31.8159 -31.8050 -31.8050 -31.7803 -31.7803 -31.7745 -31.7745 -31.7706 -31.7706 -31.7661 -31.7661 -31.7635 -31.7635 -31.7570 -31.7570 -31.7442 -31.7442 -31.7345 -31.7345 -31.7320 -31.7320 -31.7229 -31.7229 -13.2771 -13.2771 -13.2681 -13.2681 -13.2483 -13.2483 -13.2247 -13.2247 -13.2135 -13.2135 -13.2110 -13.2110 -13.2003 -13.2003 -13.1838 -13.1838 -13.1633 -13.1633 -13.1558 -13.1558 -13.0618 -13.0618 -13.0424 -13.0424 -12.9207 -12.9207 -12.9149 -12.9149 -12.8806 -12.8806 -12.8596 -12.8596 -12.8536 -12.8536 -12.8378 -12.8378 -12.8199 -12.8199 -12.8089 -12.8089 -12.7738 -12.7738 -12.7615 -12.7615 -12.7452 -12.7452 -12.7429 -12.7429 -12.6833 -12.6833 -12.6754 -12.6754 -12.6612 -12.6612 -12.6427 -12.6427 -12.6227 -12.6227 -12.6111 -12.6111 -12.5827 -12.5827 -12.5799 -12.5799 -12.5575 -12.5575 -12.5478 -12.5478 -12.5369 -12.5369 -12.5279 -12.5279 -5.4738 -5.4738 -5.4634 -5.4634 -4.9673 -4.9673 -4.9652 -4.9652 -4.9440 -4.9440 -4.9403 -4.9403 -3.5902 -3.5902 -3.5868 -3.5868 -3.4775 -3.4775 -3.4773 -3.4773 3.7055 3.7055 3.7401 3.7401 3.8978 3.8978 3.9146 3.9146 4.2679 4.2679 4.2825 4.2825 4.7596 4.7596 4.7857 4.7857 4.9187 4.9187 4.9447 4.9447 5.0443 5.0443 5.0973 5.0973 5.1532 5.1532 5.2141 5.2141 5.3938 5.3938 5.4534 5.4534 6.1770 6.1770 6.2308 6.2308 6.2642 6.2642 6.2755 6.2755 6.3746 6.3746 6.4465 6.4465 6.4612 6.4612 6.5332 6.5332 6.6775 6.6775 6.7572 6.7572 6.7690 6.7690 6.7739 6.7739 6.9635 6.9635 6.9721 6.9721 7.1844 7.1844 7.2697 7.2697 8.5659 8.5659 8.5730 8.5730 8.6141 8.6141 8.6252 8.6252 9.0257 9.0257 9.1049 9.1049 9.2826 9.2826 9.3757 9.3757 9.5010 9.5010 9.7326 9.7326 10.5362 10.5362 10.5564 10.5564 10.6905 10.6905 10.8627 10.8627 10.8960 10.8960 11.0998 11.0998 11.5522 11.5522 11.5863 11.5863 11.5925 11.5925 11.6607 11.6607 11.8906 11.8906 11.9727 11.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9801 0.9801 0.7068 0.7068 0.5158 0.5158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.1686 ( 14755 PWs) bands (ev): -31.8045 -31.8045 -31.7940 -31.7940 -31.7913 -31.7913 -31.7813 -31.7813 -31.7667 -31.7667 -31.7648 -31.7648 -31.7576 -31.7576 -31.7542 -31.7542 -31.7535 -31.7535 -31.7434 -31.7434 -31.7323 -31.7323 -31.7231 -31.7231 -13.2650 -13.2650 -13.2539 -13.2539 -13.2375 -13.2375 -13.2199 -13.2199 -13.2088 -13.2088 -13.2005 -13.2005 -13.1967 -13.1967 -13.1734 -13.1734 -13.1391 -13.1391 -13.1276 -13.1276 -13.0986 -13.0986 -13.0890 -13.0890 -12.9174 -12.9174 -12.9037 -12.9037 -12.8784 -12.8784 -12.8747 -12.8747 -12.8590 -12.8590 -12.8477 -12.8477 -12.8059 -12.8059 -12.7957 -12.7957 -12.7661 -12.7661 -12.7449 -12.7449 -12.7267 -12.7267 -12.7179 -12.7179 -12.6990 -12.6990 -12.6929 -12.6929 -12.6628 -12.6628 -12.6544 -12.6544 -12.6196 -12.6196 -12.6143 -12.6143 -12.6034 -12.6034 -12.5979 -12.5979 -12.5822 -12.5822 -12.5554 -12.5554 -12.5433 -12.5433 -12.5354 -12.5354 -5.4316 -5.4316 -5.4292 -5.4292 -4.9873 -4.9873 -4.9833 -4.9833 -4.9590 -4.9590 -4.9548 -4.9548 -3.5594 -3.5594 -3.5550 -3.5550 -3.5096 -3.5096 -3.5078 -3.5078 3.7029 3.7029 3.7164 3.7164 3.8165 3.8165 3.8309 3.8309 4.2667 4.2667 4.2965 4.2965 4.7780 4.7780 4.8144 4.8144 4.8540 4.8540 4.8993 4.8993 5.0885 5.0885 5.1169 5.1169 5.2040 5.2040 5.3415 5.3415 5.4313 5.4313 5.4392 5.4392 6.1306 6.1306 6.3097 6.3097 6.3776 6.3776 6.4056 6.4056 6.4288 6.4288 6.4466 6.4466 6.4879 6.4879 6.5117 6.5117 6.6684 6.6684 6.6705 6.6705 6.7298 6.7298 6.7359 6.7359 7.0484 7.0484 7.0929 7.0929 7.2050 7.2050 7.2917 7.2917 8.5811 8.5811 8.6037 8.6037 8.6307 8.6307 8.6449 8.6449 8.9580 8.9580 9.0354 9.0354 9.0949 9.0949 9.1689 9.1689 9.4464 9.4464 9.7360 9.7360 10.4312 10.4312 10.6066 10.6066 10.6894 10.6894 10.8178 10.8178 10.9216 10.9216 11.0218 11.0218 11.2858 11.2858 11.4946 11.4946 11.6034 11.6034 11.7067 11.7067 11.9402 11.9402 11.9935 11.9935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9647 0.9647 0.8380 0.8380 0.4151 0.4151 0.2002 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6261 ev ! total energy = -1229.29722887 Ry Harris-Foulkes estimate = -1229.29722887 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -402.78835333 Ry hartree contribution = 282.38750555 Ry xc contribution = -265.15879072 Ry ewald contribution = -843.73490375 Ry smearing contrib. (-TS) = -0.00268662 Ry convergence has been achieved in 20 iterations Writing output data file Ca6FeN5.save init_run : 14.93s CPU 10.56s WALL ( 1 calls) electrons : 795.02s CPU 627.66s WALL ( 1 calls) Called by init_run: wfcinit : 12.25s CPU 8.88s WALL ( 1 calls) potinit : 0.32s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 633.79s CPU 540.22s WALL ( 20 calls) sum_band : 139.64s CPU 74.55s WALL ( 20 calls) v_of_rho : 0.58s CPU 0.31s WALL ( 21 calls) v_h : 0.03s CPU 0.02s WALL ( 21 calls) v_xc : 0.55s CPU 0.29s WALL ( 21 calls) newd : 20.62s CPU 12.23s WALL ( 21 calls) mix_rho : 0.51s CPU 0.27s WALL ( 20 calls) Called by c_bands: init_us_2 : 2.65s CPU 1.43s WALL ( 492 calls) cegterg : 600.41s CPU 522.81s WALL ( 240 calls) Called by sum_band: sum_band:bec : 15.94s CPU 8.10s WALL ( 240 calls) addusdens : 10.33s CPU 7.15s WALL ( 20 calls) Called by *egterg: h_psi : 309.39s CPU 230.41s WALL ( 1570 calls) s_psi : 39.55s CPU 39.53s WALL ( 1570 calls) g_psi : 0.60s CPU 0.60s WALL ( 1318 calls) cdiaghg : 181.53s CPU 183.90s WALL ( 1558 calls) cegterg:over : 27.33s CPU 27.40s WALL ( 1318 calls) cegterg:upda : 23.16s CPU 23.73s WALL ( 1318 calls) cegterg:last : 9.07s CPU 9.18s WALL ( 248 calls) cdiaghg:chol : 12.19s CPU 12.50s WALL ( 1558 calls) cdiaghg:inve : 9.36s CPU 9.45s WALL ( 1558 calls) cdiaghg:para : 18.13s CPU 18.20s WALL ( 3116 calls) Called by h_psi: h_psi:vloc : 241.60s CPU 162.89s WALL ( 1570 calls) h_psi:vnl : 65.96s CPU 66.07s WALL ( 1570 calls) add_vuspsi : 34.19s CPU 34.30s WALL ( 1570 calls) General routines calbec : 63.68s CPU 48.04s WALL ( 1810 calls) fft : 1.34s CPU 0.68s WALL ( 635 calls) ffts : 0.26s CPU 0.12s WALL ( 164 calls) fftw : 296.28s CPU 187.76s WALL ( 704160 calls) interpolate : 0.55s CPU 0.28s WALL ( 164 calls) Parallel routines fft_scatter : 92.39s CPU 66.47s WALL ( 704959 calls) PWSCF : 13m38.20s CPU 10m48.86s WALL This run was terminated on: 0:37:52 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=