Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:31 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-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 22 17 5 2134 1434 223 Max 23 18 6 2159 1454 237 Sum 823 637 187 77297 51953 8353 bravais-lattice index = 14 lattice parameter (alat) = 7.0298 a.u. unit-cell volume = 1232.5314 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 7.029781 celldm(2)= 1.000000 celldm(3)= 4.096774 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 4.096774 ) 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 0.244094 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0813648), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0813648), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0813648), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0813648), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0813648), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0813648), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0813648), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0813648), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0813648), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0813648), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0813648), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0813648), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0813648), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0813648), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0813648), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0813648), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0813648), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0813648), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0813648), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 77297 G-vectors FFT dimensions: ( 36, 36, 144) Smooth grid: 51953 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 406, 86) NL pseudopotentials 0.95 Mb ( 203, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2139) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 406, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99334, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.4 secs total energy = -568.96267638 Ry Harris-Foulkes estimate = -569.34670911 Ry estimated scf accuracy < 0.56349670 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 6.1 total cpu time spent up to now is 33.1 secs total energy = -564.18940659 Ry Harris-Foulkes estimate = -574.20720136 Ry estimated scf accuracy < 186.63006387 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 7.2 total cpu time spent up to now is 48.3 secs total energy = -569.19903115 Ry Harris-Foulkes estimate = -569.38801045 Ry estimated scf accuracy < 1.35627330 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.1 secs total energy = -569.26891746 Ry Harris-Foulkes estimate = -569.29600001 Ry estimated scf accuracy < 0.30305994 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 1.5 total cpu time spent up to now is 61.3 secs total energy = -569.27000701 Ry Harris-Foulkes estimate = -569.28459720 Ry estimated scf accuracy < 0.17892152 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.2 secs total energy = -569.27166247 Ry Harris-Foulkes estimate = -569.27565057 Ry estimated scf accuracy < 0.11218015 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.1 total cpu time spent up to now is 73.1 secs total energy = -569.26922483 Ry Harris-Foulkes estimate = -569.27297313 Ry estimated scf accuracy < 0.10691935 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 1.2 total cpu time spent up to now is 79.1 secs total energy = -569.26424812 Ry Harris-Foulkes estimate = -569.27032539 Ry estimated scf accuracy < 0.05973273 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 4.1 total cpu time spent up to now is 86.4 secs total energy = -569.26478120 Ry Harris-Foulkes estimate = -569.26617040 Ry estimated scf accuracy < 0.01072750 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.8 total cpu time spent up to now is 93.7 secs total energy = -569.26541469 Ry Harris-Foulkes estimate = -569.26546046 Ry estimated scf accuracy < 0.00011016 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 4.5 total cpu time spent up to now is 105.0 secs total energy = -569.26546007 Ry Harris-Foulkes estimate = -569.26556173 Ry estimated scf accuracy < 0.00066913 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.2 total cpu time spent up to now is 111.9 secs total energy = -569.26550970 Ry Harris-Foulkes estimate = -569.26551148 Ry estimated scf accuracy < 0.00001093 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 118.3 secs total energy = -569.26551103 Ry Harris-Foulkes estimate = -569.26551120 Ry estimated scf accuracy < 0.00000131 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.2 total cpu time spent up to now is 124.8 secs total energy = -569.26551111 Ry Harris-Foulkes estimate = -569.26551114 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.6 total cpu time spent up to now is 131.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6513 PWs) bands (ev): -9.3476 -9.3476 -9.3468 -9.3468 -9.3188 -9.3188 -9.3186 -9.3186 -8.9238 -8.9238 -8.9221 -8.9221 -8.8560 -8.8560 -8.8556 -8.8556 -8.8200 -8.8200 -8.8198 -8.8198 -8.0938 -8.0938 -7.8851 -7.8851 -7.0676 -7.0676 -6.2195 -6.2195 -5.8657 -5.8657 0.1945 0.1945 0.2504 0.2504 2.5618 2.5618 3.2468 3.2468 3.4107 3.4107 3.4323 3.4323 3.8907 3.8907 3.9581 3.9581 4.0295 4.0295 4.0996 4.0996 4.7547 4.7547 4.7727 4.7727 5.0445 5.0445 5.6424 5.6424 5.7106 5.7106 6.1002 6.1002 6.1299 6.1299 6.2419 6.2419 6.6481 6.6481 6.6626 6.6626 6.8966 6.8966 7.0392 7.0392 7.3173 7.3173 7.3276 7.3276 7.5908 7.5908 8.6211 8.6211 8.6330 8.6330 10.0837 10.0837 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 0.8506 0.8506 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 0.0814 ( 6518 PWs) bands (ev): -9.3475 -9.3475 -9.3470 -9.3470 -9.3188 -9.3188 -9.3186 -9.3186 -8.9236 -8.9236 -8.9223 -8.9223 -8.8560 -8.8560 -8.8557 -8.8557 -8.8200 -8.8200 -8.8197 -8.8197 -8.0893 -8.0893 -7.8932 -7.8932 -7.0557 -7.0557 -6.2456 -6.2456 -5.8468 -5.8468 -0.0415 -0.0415 0.5901 0.5901 2.1716 2.1716 3.4097 3.4097 3.4315 3.4315 3.7795 3.7795 3.9063 3.9063 3.9722 3.9722 4.0148 4.0148 4.0830 4.0830 4.6803 4.6803 4.7597 4.7597 4.7773 4.7773 5.6396 5.6396 5.7090 5.7090 6.1074 6.1074 6.1299 6.1299 6.3136 6.3136 6.6480 6.6480 6.6626 6.6626 6.8861 6.8861 7.1626 7.1626 7.3170 7.3170 7.3271 7.3271 7.5398 7.5398 8.6226 8.6226 8.6347 8.6347 9.9684 9.9684 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 0.0007 0.0007 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 0.1283-0.0000 ( 6511 PWs) bands (ev): -9.3729 -9.3729 -9.3379 -9.3379 -9.3179 -9.3179 -9.3170 -9.3170 -8.9648 -8.9648 -8.9022 -8.9022 -8.8636 -8.8636 -8.8495 -8.8495 -8.8273 -8.8273 -8.8249 -8.8249 -7.9508 -7.9508 -7.7505 -7.7505 -6.9759 -6.9759 -6.1582 -6.1582 -5.8315 -5.8315 0.2398 0.2398 0.2904 0.2904 2.4187 2.4187 2.9790 2.9790 3.1677 3.1677 3.3891 3.3891 3.4144 3.4144 3.6678 3.6678 3.7578 3.7578 3.9128 3.9128 4.4756 4.4756 4.7399 4.7399 4.9592 4.9592 5.0455 5.0455 5.3546 5.3546 6.1544 6.1544 6.3676 6.3676 6.4395 6.4395 6.6466 6.6466 6.7012 6.7012 7.0026 7.0026 7.1728 7.1728 7.2959 7.2959 7.6888 7.6888 8.1027 8.1027 8.2292 8.2292 8.5608 8.5608 10.3395 10.3395 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 0.9882 0.9882 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0814 ( 6525 PWs) bands (ev): -9.3729 -9.3729 -9.3379 -9.3379 -9.3179 -9.3179 -9.3170 -9.3170 -8.9649 -8.9649 -8.9023 -8.9023 -8.8636 -8.8636 -8.8495 -8.8495 -8.8273 -8.8273 -8.8249 -8.8249 -7.9465 -7.9465 -7.7585 -7.7585 -6.9643 -6.9643 -6.1833 -6.1833 -5.8135 -5.8135 0.0374 0.0374 0.5635 0.5635 2.1843 2.1843 3.0275 3.0275 3.2030 3.2030 3.4123 3.4123 3.4450 3.4450 3.7683 3.7683 3.8724 3.8724 3.9044 3.9044 4.2994 4.2994 4.7448 4.7448 4.9332 4.9332 5.0350 5.0350 5.3514 5.3514 6.1553 6.1553 6.3719 6.3719 6.4768 6.4768 6.6445 6.6445 6.7012 6.7012 7.0024 7.0024 7.1140 7.1140 7.2966 7.2966 7.8085 7.8085 8.0396 8.0396 8.2364 8.2364 8.5613 8.5613 10.2931 10.2931 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 0.9884 0.9884 0.0228 0.0228 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 0.2566-0.0000 ( 6515 PWs) bands (ev): -9.4000 -9.4000 -9.3523 -9.3523 -9.3185 -9.3185 -9.3142 -9.3142 -8.9920 -8.9920 -8.9142 -8.9142 -8.8648 -8.8648 -8.8486 -8.8486 -8.8339 -8.8339 -8.8272 -8.8272 -7.5772 -7.5772 -7.3950 -7.3950 -6.7247 -6.7247 -6.0003 -6.0003 -5.7507 -5.7507 0.1749 0.1749 0.2684 0.2684 1.9082 1.9082 2.0212 2.0212 2.4816 2.4816 2.7961 2.7961 3.3724 3.3724 3.3854 3.3854 3.5707 3.5707 3.6491 3.6491 3.9802 3.9802 4.2107 4.2107 4.6348 4.6348 4.6698 4.6698 4.9619 4.9619 6.0144 6.0144 6.4998 6.4998 6.5749 6.5749 6.7310 6.7310 6.9065 6.9065 6.9898 6.9898 7.1966 7.1966 7.2666 7.2666 7.7179 7.7179 8.2804 8.2804 8.4243 8.4243 8.4637 8.4637 9.8083 9.8083 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 0.9954 0.9954 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 k = 0.0000 0.2566 0.0814 ( 6535 PWs) bands (ev): -9.4000 -9.4000 -9.3523 -9.3523 -9.3185 -9.3185 -9.3142 -9.3142 -8.9921 -8.9921 -8.9143 -8.9143 -8.8648 -8.8648 -8.8486 -8.8486 -8.8340 -8.8340 -8.8273 -8.8273 -7.5733 -7.5733 -7.4024 -7.4024 -6.7144 -6.7144 -6.0219 -6.0219 -5.7355 -5.7355 0.1333 0.1333 0.3085 0.3085 1.9514 1.9514 2.0613 2.0613 2.3037 2.3037 2.9611 2.9611 3.3412 3.3412 3.4342 3.4342 3.5510 3.5510 3.6365 3.6365 3.7557 3.7557 4.3769 4.3769 4.6507 4.6507 4.6802 4.6802 4.9554 4.9554 6.0080 6.0080 6.4989 6.4989 6.5687 6.5687 6.7383 6.7383 6.9040 6.9040 6.9827 6.9827 7.1988 7.1988 7.2777 7.2777 7.6970 7.6970 8.2737 8.2737 8.4337 8.4337 8.4628 8.4628 9.8755 9.8755 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6493 PWs) bands (ev): -9.4188 -9.4188 -9.3836 -9.3836 -9.3169 -9.3169 -9.3125 -9.3125 -8.9916 -8.9916 -8.9379 -8.9379 -8.8621 -8.8621 -8.8530 -8.8530 -8.8307 -8.8307 -8.8232 -8.8232 -7.0846 -7.0846 -6.9318 -6.9318 -6.3915 -6.3915 -5.8248 -5.8248 -5.6844 -5.6844 -0.4270 -0.4270 -0.2652 -0.2652 1.3962 1.3962 1.7814 1.7814 2.0168 2.0168 2.4672 2.4672 3.0213 3.0213 3.1781 3.1781 3.1885 3.1885 3.3732 3.3732 3.6962 3.6962 3.9657 3.9657 4.2139 4.2139 4.5603 4.5603 4.6997 4.6997 5.8253 5.8253 6.5774 6.5774 6.6096 6.6096 6.8245 6.8245 6.8814 6.8814 6.9362 6.9362 7.1978 7.1978 7.3681 7.3681 7.4895 7.4895 8.0619 8.0619 8.4025 8.4025 8.4324 8.4324 9.2868 9.2868 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0814 ( 6493 PWs) bands (ev): -9.4188 -9.4188 -9.3837 -9.3837 -9.3169 -9.3169 -9.3125 -9.3125 -8.9916 -8.9916 -8.9379 -8.9379 -8.8620 -8.8620 -8.8530 -8.8530 -8.8308 -8.8308 -8.8232 -8.8232 -7.0820 -7.0820 -6.9366 -6.9366 -6.3854 -6.3854 -5.8378 -5.8378 -5.6752 -5.6752 -0.4265 -0.4265 -0.2648 -0.2648 1.4482 1.4482 1.6789 1.6789 1.9690 1.9690 2.6591 2.6591 3.0192 3.0192 3.1820 3.1820 3.1995 3.1995 3.3679 3.3679 3.4891 3.4891 4.0493 4.0493 4.2280 4.2280 4.5692 4.5692 4.6916 4.6916 5.8327 5.8327 6.5790 6.5790 6.6136 6.6136 6.8205 6.8205 6.8787 6.8787 6.9337 6.9337 7.1967 7.1967 7.3516 7.3516 7.4831 7.4831 8.1682 8.1682 8.3188 8.3188 8.4334 8.4334 9.4509 9.4509 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 0.9999 0.9999 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 k = 0.0000 0.5132-0.0000 ( 6472 PWs) bands (ev): -9.4236 -9.4236 -9.4112 -9.4112 -9.3145 -9.3145 -9.3127 -9.3127 -8.9775 -8.9775 -8.9590 -8.9590 -8.8600 -8.8600 -8.8572 -8.8572 -8.8242 -8.8242 -8.8210 -8.8210 -6.6709 -6.6709 -6.5651 -6.5651 -6.1187 -6.1187 -5.7375 -5.7375 -5.6909 -5.6909 -1.0121 -1.0121 -0.8984 -0.8984 1.0049 1.0049 1.7591 1.7591 2.1882 2.1882 2.3977 2.3977 2.8077 2.8077 2.8165 2.8165 2.9899 2.9899 3.3239 3.3239 3.5352 3.5352 3.7275 3.7275 4.0517 4.0517 4.4972 4.4972 4.5689 4.5689 5.6927 5.6927 6.6332 6.6332 6.6768 6.6768 6.7791 6.7791 6.8505 6.8505 6.8902 6.8902 7.1750 7.1750 7.2471 7.2471 7.5183 7.5183 7.9134 7.9134 8.4339 8.4339 8.4654 8.4654 8.9317 8.9317 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0814 ( 6485 PWs) bands (ev): -9.4237 -9.4237 -9.4112 -9.4112 -9.3145 -9.3145 -9.3127 -9.3127 -8.9775 -8.9775 -8.9590 -8.9590 -8.8601 -8.8601 -8.8573 -8.8573 -8.8243 -8.8243 -8.8210 -8.8210 -6.6706 -6.6706 -6.5656 -6.5656 -6.1185 -6.1185 -5.7366 -5.7366 -5.6918 -5.6918 -1.0258 -1.0258 -0.8828 -0.8828 1.0047 1.0047 1.8337 1.8337 1.9797 1.9797 2.4939 2.4939 2.8132 2.8132 2.9539 2.9539 2.9906 2.9906 3.3234 3.3234 3.4321 3.4321 3.6675 3.6675 4.1002 4.1002 4.4940 4.4940 4.5724 4.5724 5.7082 5.7082 6.6358 6.6358 6.6763 6.6763 6.7770 6.7770 6.8445 6.8445 6.8922 6.8922 7.2282 7.2282 7.2627 7.2627 7.3402 7.3402 8.0980 8.0980 8.3995 8.3995 8.4426 8.4426 8.9344 8.9344 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 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 6529 PWs) bands (ev): -9.3939 -9.3939 -9.3452 -9.3452 -9.3216 -9.3216 -9.3114 -9.3114 -8.9904 -8.9904 -8.9050 -8.9050 -8.8673 -8.8673 -8.8474 -8.8474 -8.8324 -8.8324 -8.8290 -8.8290 -7.6940 -7.6940 -7.5062 -7.5062 -6.8042 -6.8042 -6.0483 -6.0483 -5.7736 -5.7736 0.2408 0.2408 0.3080 0.3080 2.0770 2.0770 2.3523 2.3523 2.6612 2.6612 2.9523 2.9523 3.3345 3.3345 3.3531 3.3531 3.5508 3.5508 3.7259 3.7259 4.2373 4.2373 4.2956 4.2956 4.6479 4.6479 4.7977 4.7977 4.9615 4.9615 6.2072 6.2072 6.3605 6.3605 6.5960 6.5960 6.6870 6.6870 6.8436 6.8436 7.0541 7.0541 7.1520 7.1520 7.2421 7.2421 7.9684 7.9684 8.2843 8.2843 8.3453 8.3453 8.6094 8.6094 10.0303 10.0303 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 0.6561 0.6561 0.0014 0.0014 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 = 0.1111 0.1925 0.0814 ( 6520 PWs) bands (ev): -9.3939 -9.3939 -9.3452 -9.3452 -9.3216 -9.3216 -9.3114 -9.3114 -8.9904 -8.9904 -8.9050 -8.9050 -8.8673 -8.8673 -8.8473 -8.8473 -8.8323 -8.8323 -8.8290 -8.8290 -7.6899 -7.6899 -7.5138 -7.5138 -6.7934 -6.7934 -6.0712 -6.0712 -5.7574 -5.7574 0.1377 0.1377 0.4240 0.4240 2.1310 2.1310 2.3597 2.3597 2.4722 2.4722 3.0729 3.0729 3.3275 3.3275 3.4067 3.4067 3.4976 3.4976 3.7787 3.7787 4.0188 4.0188 4.4672 4.4672 4.6701 4.6701 4.7874 4.7874 4.9586 4.9586 6.2068 6.2068 6.3483 6.3483 6.6078 6.6078 6.6997 6.6997 6.8424 6.8424 7.0267 7.0267 7.1589 7.1589 7.2168 7.2168 7.9767 7.9767 8.2475 8.2475 8.4295 8.4295 8.5819 8.5819 10.0596 10.0596 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 0.9345 0.9345 0.0009 0.0009 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 = 0.1111 0.3208-0.0000 ( 6501 PWs) bands (ev): -9.4160 -9.4160 -9.3692 -9.3692 -9.3217 -9.3217 -9.3063 -9.3063 -9.0045 -9.0045 -8.9189 -8.9189 -8.8684 -8.8684 -8.8474 -8.8474 -8.8330 -8.8330 -8.8268 -8.8268 -7.2603 -7.2603 -7.0949 -7.0949 -6.5102 -6.5102 -5.8797 -5.8797 -5.6978 -5.6978 -0.1154 -0.1154 0.0322 0.0322 1.6388 1.6388 1.8331 1.8331 2.2078 2.2078 2.5399 2.5399 2.8165 2.8165 3.0209 3.0209 3.2396 3.2396 3.5399 3.5399 3.7700 3.7700 4.0334 4.0334 4.3493 4.3493 4.4897 4.4897 4.6254 4.6254 6.1041 6.1041 6.4149 6.4149 6.6529 6.6529 6.8282 6.8282 6.9059 6.9059 6.9687 6.9687 7.0782 7.0782 7.4573 7.4573 7.6664 7.6664 8.1135 8.1135 8.6192 8.6192 8.7903 8.7903 9.7232 9.7232 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 0.9990 0.9990 0.2443 0.2443 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 = 0.1111 0.3208 0.0814 ( 6512 PWs) bands (ev): -9.4160 -9.4160 -9.3692 -9.3692 -9.3217 -9.3217 -9.3063 -9.3063 -9.0045 -9.0045 -8.9189 -8.9189 -8.8685 -8.8685 -8.8474 -8.8474 -8.8330 -8.8330 -8.8268 -8.8268 -7.2570 -7.2570 -7.1011 -7.1011 -6.5020 -6.5020 -5.8969 -5.8969 -5.6858 -5.6858 -0.0971 -0.0971 0.0107 0.0107 1.6781 1.6781 1.7827 1.7827 2.1389 2.1389 2.7268 2.7268 2.8622 2.8622 2.9705 2.9705 3.2117 3.2117 3.5047 3.5047 3.5847 3.5847 4.1608 4.1608 4.3793 4.3793 4.5136 4.5136 4.5966 4.5966 6.1022 6.1022 6.4170 6.4170 6.6528 6.6528 6.8270 6.8270 6.9043 6.9043 6.9697 6.9697 7.0771 7.0771 7.4642 7.4642 7.6626 7.6626 8.1232 8.1232 8.5843 8.5843 8.7985 8.7985 9.8572 9.8572 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 0.9989 0.9989 0.2591 0.2591 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 = 0.1111 0.4491-0.0000 ( 6487 PWs) bands (ev): -9.4302 -9.4302 -9.3952 -9.3952 -9.3200 -9.3200 -9.3037 -9.3037 -9.0041 -9.0041 -8.9331 -8.9331 -8.8687 -8.8687 -8.8489 -8.8489 -8.8301 -8.8301 -8.8211 -8.8211 -6.7890 -6.7890 -6.6642 -6.6642 -6.2011 -6.2011 -5.7479 -5.7479 -5.6697 -5.6697 -0.7555 -0.7555 -0.6203 -0.6203 1.2439 1.2439 1.8136 1.8136 2.0762 2.0762 2.3016 2.3016 2.5939 2.5939 2.6772 2.6772 2.9928 2.9928 3.1849 3.1849 3.6185 3.6185 3.7598 3.7598 4.1164 4.1164 4.3460 4.3460 4.4040 4.4040 5.9530 5.9530 6.5393 6.5393 6.6908 6.6908 6.7988 6.7988 6.8643 6.8643 6.9286 6.9286 7.1462 7.1462 7.3791 7.3791 7.6750 7.6750 8.0280 8.0280 8.4440 8.4440 8.8274 8.8274 9.2744 9.2744 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 0.9999 0.9999 0.0022 0.0022 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 = 0.1111 0.4491 0.0814 ( 6481 PWs) bands (ev): -9.4302 -9.4302 -9.3952 -9.3952 -9.3199 -9.3199 -9.3036 -9.3036 -9.0041 -9.0041 -8.9331 -8.9331 -8.8687 -8.8687 -8.8489 -8.8489 -8.8301 -8.8301 -8.8211 -8.8211 -6.7877 -6.7877 -6.6666 -6.6666 -6.1987 -6.1987 -5.7534 -5.7534 -5.6657 -5.6657 -0.7648 -0.7648 -0.6091 -0.6091 1.2577 1.2577 1.8448 1.8448 1.9106 1.9106 2.4251 2.4251 2.5822 2.5822 2.7122 2.7122 3.0358 3.0358 3.1627 3.1627 3.5210 3.5210 3.8431 3.8431 4.0810 4.0810 4.3461 4.3461 4.3929 4.3929 5.9683 5.9683 6.5472 6.5472 6.6908 6.6908 6.7938 6.7938 6.8580 6.8580 6.9269 6.9269 7.1290 7.1290 7.4034 7.4034 7.6180 7.6180 8.0810 8.0810 8.5827 8.5827 8.6842 8.6842 9.3662 9.3662 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6494 PWs) bands (ev): -9.4345 -9.4345 -9.4064 -9.4064 -9.3192 -9.3192 -9.3029 -9.3029 -9.0017 -9.0017 -8.9390 -8.9390 -8.8689 -8.8689 -8.8499 -8.8499 -8.8280 -8.8280 -8.8188 -8.8188 -6.5505 -6.5505 -6.4658 -6.4658 -6.0474 -6.0474 -5.7201 -5.7201 -5.6884 -5.6884 -1.0468 -1.0468 -0.9565 -0.9565 1.0296 1.0296 1.7933 1.7933 1.9960 1.9960 2.5116 2.5116 2.5589 2.5589 2.5775 2.5775 2.7627 2.7627 3.1070 3.1070 3.4684 3.4684 3.7121 3.7121 4.0143 4.0143 4.2753 4.2753 4.3229 4.3229 5.8967 5.8967 6.6379 6.6379 6.6799 6.6799 6.7582 6.7582 6.8412 6.8412 6.9188 6.9188 7.1660 7.1660 7.2960 7.2960 7.7841 7.7841 7.9665 7.9665 8.3407 8.3407 8.8502 8.8502 9.1914 9.1914 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 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 k = 0.1111 0.5774 0.0814 ( 6473 PWs) bands (ev): -9.4344 -9.4344 -9.4063 -9.4063 -9.3191 -9.3191 -9.3029 -9.3029 -9.0017 -9.0017 -8.9389 -8.9389 -8.8688 -8.8688 -8.8498 -8.8498 -8.8280 -8.8280 -8.8188 -8.8188 -6.5505 -6.5505 -6.4658 -6.4658 -6.0476 -6.0476 -5.7188 -5.7188 -5.6895 -5.6895 -1.0591 -1.0591 -0.9427 -0.9427 1.0236 1.0236 1.8329 1.8329 1.9450 1.9450 2.4353 2.4353 2.5764 2.5764 2.6020 2.6020 2.9291 2.9291 3.0870 3.0870 3.3617 3.3617 3.6229 3.6229 4.1130 4.1130 4.2727 4.2727 4.3294 4.3294 5.9077 5.9077 6.6378 6.6378 6.6816 6.6816 6.7480 6.7480 6.8396 6.8396 6.9187 6.9187 7.1437 7.1437 7.3535 7.3535 7.6416 7.6416 8.0778 8.0778 8.4726 8.4726 8.7328 8.7328 8.9996 8.9996 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 0.0026 0.0026 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 = 0.2222 0.3849-0.0000 ( 6462 PWs) bands (ev): -9.4332 -9.4332 -9.3874 -9.3874 -9.3219 -9.3219 -9.2973 -9.2973 -9.0192 -9.0192 -8.9177 -8.9177 -8.8757 -8.8757 -8.8441 -8.8441 -8.8325 -8.8325 -8.8235 -8.8235 -6.8374 -6.8374 -6.7055 -6.7055 -6.2360 -6.2360 -5.7527 -5.7527 -5.6577 -5.6577 -0.5685 -0.5685 -0.4302 -0.4302 1.4536 1.4536 1.9391 1.9391 1.9754 1.9754 2.1698 2.1698 2.2882 2.2882 2.4043 2.4043 2.9349 2.9349 3.3431 3.3431 3.6339 3.6339 3.6648 3.6648 4.1250 4.1250 4.1836 4.1836 4.3189 4.3189 6.2624 6.2624 6.3475 6.3475 6.7145 6.7145 6.8032 6.8032 6.8717 6.8717 7.0155 7.0155 7.0601 7.0601 7.5269 7.5269 7.5776 7.5776 7.8717 7.8717 9.0188 9.0188 9.0607 9.0607 9.9405 9.9405 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 0.9702 0.9702 0.5507 0.5507 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 = 0.2222 0.3849 0.0814 ( 6494 PWs) bands (ev): -9.4333 -9.4333 -9.3874 -9.3874 -9.3219 -9.3219 -9.2973 -9.2973 -9.0193 -9.0193 -8.9178 -8.9178 -8.8758 -8.8758 -8.8441 -8.8441 -8.8325 -8.8325 -8.8236 -8.8236 -6.8355 -6.8355 -6.7091 -6.7091 -6.2319 -6.2319 -5.7620 -5.7620 -5.6510 -5.6510 -0.5725 -0.5725 -0.4248 -0.4248 1.4788 1.4788 1.8415 1.8415 1.9672 1.9672 2.1445 2.1445 2.3397 2.3397 2.5357 2.5357 2.8688 2.8688 3.3432 3.3432 3.5146 3.5146 3.8091 3.8091 4.1079 4.1079 4.1997 4.1997 4.2716 4.2716 6.2821 6.2821 6.3491 6.3491 6.7145 6.7145 6.7984 6.7984 6.8643 6.8643 6.9966 6.9966 7.0596 7.0596 7.5179 7.5179 7.5855 7.5855 7.9442 7.9442 8.8612 8.8612 9.1380 9.1380 10.0135 10.0135 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 0.9924 0.9924 0.5592 0.5592 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 = 0.2222 0.5132-0.0000 ( 6478 PWs) bands (ev): -9.4437 -9.4437 -9.3987 -9.3987 -9.3211 -9.3211 -9.2920 -9.2920 -9.0263 -9.0263 -8.9184 -8.9184 -8.8795 -8.8795 -8.8432 -8.8432 -8.8317 -8.8317 -8.8198 -8.8198 -6.4856 -6.4856 -6.4105 -6.4105 -6.0237 -6.0237 -5.6933 -5.6933 -5.6682 -5.6682 -0.8985 -0.8985 -0.8205 -0.8205 1.2998 1.2998 1.4915 1.4915 1.6443 1.6443 2.1545 2.1545 2.3008 2.3008 2.4766 2.4766 2.8540 2.8540 3.0338 3.0338 3.3896 3.3896 3.5203 3.5203 3.9331 3.9331 4.0724 4.0724 4.0923 4.0923 6.2272 6.2272 6.5163 6.5163 6.6777 6.6777 6.7544 6.7544 6.8308 6.8308 7.0578 7.0578 7.1350 7.1350 7.3745 7.3745 7.5844 7.5844 7.8764 7.8764 8.8476 8.8476 9.1500 9.1500 9.6398 9.6398 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 0.5919 0.5919 0.0050 0.0050 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 = 0.2222 0.5132 0.0814 ( 6472 PWs) bands (ev): -9.4437 -9.4437 -9.3987 -9.3987 -9.3211 -9.3211 -9.2920 -9.2920 -9.0263 -9.0263 -8.9184 -8.9184 -8.8794 -8.8794 -8.8432 -8.8432 -8.8317 -8.8317 -8.8198 -8.8198 -6.4854 -6.4854 -6.4108 -6.4108 -6.0236 -6.0236 -5.6934 -5.6934 -5.6682 -5.6682 -0.9068 -0.9068 -0.8112 -0.8112 1.3034 1.3034 1.4657 1.4657 1.6681 1.6681 2.0880 2.0880 2.3812 2.3812 2.5130 2.5130 2.8392 2.8392 2.9965 2.9965 3.3387 3.3387 3.5463 3.5463 3.9779 3.9779 4.0602 4.0602 4.0838 4.0838 6.2360 6.2360 6.5167 6.5167 6.6782 6.6782 6.7473 6.7473 6.8287 6.8287 7.0568 7.0568 7.1199 7.1199 7.3962 7.3962 7.6093 7.6093 7.8574 7.8574 8.8869 8.8869 9.0228 9.0228 9.7611 9.7611 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 0.6098 0.6098 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6474 PWs) bands (ev): -9.4489 -9.4489 -9.3996 -9.3996 -9.3211 -9.3211 -9.2865 -9.2865 -9.0356 -9.0356 -8.9111 -8.9111 -8.8858 -8.8858 -8.8417 -8.8417 -8.8313 -8.8313 -8.8199 -8.8199 -6.3310 -6.3310 -6.3216 -6.3216 -5.9491 -5.9491 -5.6772 -5.6772 -5.6758 -5.6758 -0.8926 -0.8926 -0.8750 -0.8750 1.1280 1.1280 1.3411 1.3411 1.6446 1.6446 1.6564 1.6564 2.5824 2.5824 2.5898 2.5898 2.6146 2.6146 3.1802 3.1802 3.1890 3.1890 3.2711 3.2711 3.8987 3.8987 3.9221 3.9221 4.0131 4.0131 6.4424 6.4424 6.4646 6.4646 6.6022 6.6022 6.7427 6.7427 6.8214 6.8214 7.0882 7.0882 7.3091 7.3091 7.3252 7.3252 7.3758 7.3758 7.8317 7.8317 9.0757 9.0757 9.0929 9.0929 9.4931 9.4931 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 0.1343 0.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0814 ( 6474 PWs) bands (ev): -9.4489 -9.4489 -9.3996 -9.3996 -9.3211 -9.3211 -9.2865 -9.2865 -9.0356 -9.0356 -8.9111 -8.9111 -8.8857 -8.8857 -8.8417 -8.8417 -8.8313 -8.8313 -8.8199 -8.8199 -6.3310 -6.3310 -6.3216 -6.3216 -5.9491 -5.9491 -5.6772 -5.6772 -5.6758 -5.6758 -0.8924 -0.8924 -0.8748 -0.8748 1.1239 1.1239 1.3478 1.3478 1.6307 1.6307 1.6414 1.6414 2.5743 2.5743 2.7092 2.7092 2.7249 2.7249 3.0239 3.0239 3.0378 3.0378 3.2911 3.2911 3.9534 3.9534 3.9753 3.9753 4.0022 4.0022 6.4376 6.4376 6.4603 6.4603 6.6052 6.6052 6.7453 6.7453 6.8233 6.8233 7.0830 7.0830 7.3302 7.3302 7.3414 7.3414 7.3914 7.3914 7.7867 7.7867 9.0223 9.0223 9.0395 9.0395 9.6616 9.6616 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 0.1858 0.1858 0.0000 0.0000 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 0.1283-0.0814 ( 6525 PWs) bands (ev): -9.3729 -9.3729 -9.3380 -9.3380 -9.3179 -9.3179 -9.3170 -9.3170 -8.9649 -8.9649 -8.9022 -8.9022 -8.8636 -8.8636 -8.8496 -8.8496 -8.8273 -8.8273 -8.8249 -8.8249 -7.9465 -7.9465 -7.7585 -7.7585 -6.9643 -6.9643 -6.1833 -6.1833 -5.8135 -5.8135 0.0381 0.0381 0.5616 0.5616 2.1936 2.1936 3.0347 3.0347 3.1871 3.1871 3.4085 3.4085 3.4151 3.4151 3.7714 3.7714 3.8861 3.8861 3.9117 3.9117 4.3372 4.3372 4.7454 4.7454 4.9100 4.9100 5.0277 5.0277 5.3516 5.3516 6.1529 6.1529 6.3721 6.3721 6.4929 6.4929 6.6447 6.6447 6.7013 6.7013 7.0019 7.0019 7.0801 7.0801 7.2962 7.2962 7.8341 7.8341 8.0340 8.0340 8.2476 8.2476 8.5611 8.5611 10.2395 10.2395 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 0.9888 0.9888 0.2194 0.2194 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 0.2566-0.0814 ( 6535 PWs) bands (ev): -9.4000 -9.4000 -9.3523 -9.3523 -9.3186 -9.3186 -9.3142 -9.3142 -8.9921 -8.9921 -8.9143 -8.9143 -8.8648 -8.8648 -8.8486 -8.8486 -8.8339 -8.8339 -8.8272 -8.8272 -7.5734 -7.5734 -7.4023 -7.4023 -6.7144 -6.7144 -6.0220 -6.0220 -5.7354 -5.7354 0.1429 0.1429 0.2947 0.2947 1.9574 1.9574 2.0792 2.0792 2.3436 2.3436 2.8165 2.8165 3.3362 3.3362 3.4453 3.4453 3.5451 3.5451 3.6758 3.6758 3.8831 3.8831 4.3116 4.3116 4.6318 4.6318 4.6752 4.6752 4.9574 4.9574 6.0138 6.0138 6.5000 6.5000 6.5817 6.5817 6.7452 6.7452 6.9014 6.9014 6.9504 6.9504 7.1952 7.1952 7.2576 7.2576 7.7365 7.7365 8.2559 8.2559 8.4632 8.4632 8.4742 8.4742 9.7435 9.7435 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 0.9997 0.9997 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 k = 0.0000 0.3849-0.0814 ( 6493 PWs) bands (ev): -9.4188 -9.4188 -9.3837 -9.3837 -9.3169 -9.3169 -9.3125 -9.3125 -8.9916 -8.9916 -8.9379 -8.9379 -8.8620 -8.8620 -8.8530 -8.8530 -8.8308 -8.8308 -8.8232 -8.8232 -7.0819 -7.0819 -6.9370 -6.9370 -6.3847 -6.3847 -5.8397 -5.8397 -5.6738 -5.6738 -0.4235 -0.4235 -0.2677 -0.2677 1.4239 1.4239 1.6399 1.6399 2.1818 2.1818 2.4492 2.4492 3.0193 3.0193 3.1842 3.1842 3.1952 3.1952 3.3689 3.3689 3.6216 3.6216 3.9353 3.9353 4.2681 4.2681 4.5603 4.5603 4.7006 4.7006 5.8383 5.8383 6.5774 6.5774 6.6084 6.6084 6.8242 6.8242 6.8802 6.8802 6.9351 6.9351 7.1945 7.1945 7.3698 7.3698 7.5545 7.5545 7.9650 7.9650 8.4366 8.4366 8.4657 8.4657 9.1870 9.1870 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 0.9999 0.9999 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 k = 0.0000 0.5132-0.0814 ( 6485 PWs) bands (ev): -9.4237 -9.4237 -9.4112 -9.4112 -9.3145 -9.3145 -9.3127 -9.3127 -8.9775 -8.9775 -8.9590 -8.9590 -8.8601 -8.8601 -8.8573 -8.8573 -8.8243 -8.8243 -8.8210 -8.8210 -6.6702 -6.6702 -6.5663 -6.5663 -6.1175 -6.1175 -5.7407 -5.7407 -5.6884 -5.6884 -1.0226 -1.0226 -0.8859 -0.8859 0.9986 0.9986 1.8026 1.8026 2.0297 2.0297 2.5326 2.5326 2.8137 2.8137 2.9056 2.9056 2.9893 2.9893 3.3238 3.3238 3.4463 3.4463 3.5790 3.5790 4.1787 4.1787 4.4868 4.4868 4.5797 4.5797 5.7043 5.7043 6.6345 6.6345 6.6763 6.6763 6.7772 6.7772 6.8484 6.8484 6.8921 6.8921 7.2017 7.2017 7.2483 7.2483 7.4497 7.4497 7.9720 7.9720 8.4407 8.4407 8.4714 8.4714 8.7891 8.7891 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 0.0000 0.0000 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 =-0.1111 0.3208-0.0814 ( 6512 PWs) bands (ev): -9.4160 -9.4160 -9.3692 -9.3692 -9.3217 -9.3217 -9.3064 -9.3064 -9.0045 -9.0045 -8.9189 -8.9189 -8.8685 -8.8685 -8.8474 -8.8474 -8.8330 -8.8330 -8.8268 -8.8268 -7.2570 -7.2570 -7.1012 -7.1012 -6.5018 -6.5018 -5.8974 -5.8974 -5.6854 -5.6854 -0.0930 -0.0930 0.0058 0.0058 1.6551 1.6551 1.7817 1.7817 2.2619 2.2619 2.5714 2.5714 2.8438 2.8438 2.9832 2.9832 3.2335 3.2335 3.5378 3.5378 3.6402 3.6402 4.1143 4.1143 4.3731 4.3731 4.4942 4.4942 4.6179 4.6179 6.1105 6.1105 6.4124 6.4124 6.6521 6.6521 6.8295 6.8295 6.9030 6.9030 6.9672 6.9672 7.0752 7.0752 7.4701 7.4701 7.6848 7.6848 8.1164 8.1164 8.5092 8.5092 8.8815 8.8815 9.6762 9.6762 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 0.9991 0.9991 0.2874 0.2874 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 =-0.1111 0.4491-0.0814 ( 6481 PWs) bands (ev): -9.4302 -9.4302 -9.3951 -9.3951 -9.3200 -9.3200 -9.3036 -9.3036 -9.0041 -9.0041 -8.9331 -8.9331 -8.8687 -8.8687 -8.8489 -8.8489 -8.8301 -8.8301 -8.8211 -8.8211 -6.7874 -6.7874 -6.6672 -6.6672 -6.1977 -6.1977 -5.7564 -5.7564 -5.6634 -5.6634 -0.7616 -0.7616 -0.6122 -0.6122 1.2454 1.2454 1.7812 1.7812 2.0225 2.0225 2.4729 2.4729 2.5461 2.5461 2.6622 2.6622 2.9825 2.9825 3.2403 3.2403 3.5663 3.5663 3.6737 3.6737 4.1869 4.1869 4.3243 4.3243 4.4164 4.4164 5.9684 5.9684 6.5428 6.5428 6.6908 6.6908 6.7936 6.7936 6.8585 6.8585 6.9210 6.9210 7.1350 7.1350 7.3817 7.3817 7.7154 7.7154 8.1036 8.1036 8.3399 8.3399 8.8569 8.8569 9.1490 9.1490 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 0.0050 0.0050 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 =-0.2222 0.5132-0.0814 ( 6472 PWs) bands (ev): -9.4437 -9.4437 -9.3987 -9.3987 -9.3211 -9.3211 -9.2920 -9.2920 -9.0263 -9.0263 -8.9184 -8.9184 -8.8795 -8.8795 -8.8432 -8.8432 -8.8317 -8.8317 -8.8198 -8.8198 -6.4852 -6.4852 -6.4110 -6.4110 -6.0234 -6.0234 -5.6940 -5.6940 -5.6677 -5.6677 -0.9051 -0.9051 -0.8129 -0.8129 1.2941 1.2941 1.4795 1.4795 1.6595 1.6595 2.1042 2.1042 2.3259 2.3259 2.6322 2.6322 2.7167 2.7167 3.1234 3.1234 3.2588 3.2588 3.5145 3.5145 3.9657 3.9657 4.0650 4.0650 4.1258 4.1258 6.2324 6.2324 6.5199 6.5199 6.6767 6.6767 6.7481 6.7481 6.8259 6.8259 7.0557 7.0557 7.1215 7.1215 7.3829 7.3829 7.6075 7.6075 7.8980 7.8980 8.8170 8.8170 9.0620 9.0620 9.7507 9.7507 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 0.6281 0.6281 0.0132 0.0132 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 7.0629 ev ! total energy = -569.26551113 Ry Harris-Foulkes estimate = -569.26551114 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -273.74839642 Ry hartree contribution = 195.17926241 Ry xc contribution = -173.69393136 Ry ewald contribution = -317.00180643 Ry smearing contrib. (-TS) = -0.00063933 Ry convergence has been achieved in 15 iterations Writing output data file Ga2Fe2S5.save init_run : 2.98s CPU 3.10s WALL ( 1 calls) electrons : 123.98s CPU 125.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 103.66s CPU 105.27s WALL ( 16 calls) sum_band : 17.91s CPU 18.06s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.05s CPU 0.05s WALL ( 16 calls) newd : 2.36s CPU 2.41s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.59s WALL ( 1023 calls) cegterg : 95.22s CPU 96.20s WALL ( 496 calls) Called by sum_band: sum_band:bec : 5.06s CPU 5.05s WALL ( 496 calls) addusdens : 1.43s CPU 1.43s WALL ( 16 calls) Called by *egterg: h_psi : 54.87s CPU 55.62s WALL ( 1966 calls) s_psi : 7.94s CPU 7.99s WALL ( 1966 calls) g_psi : 0.16s CPU 0.15s WALL ( 1439 calls) cdiaghg : 22.28s CPU 22.51s WALL ( 1904 calls) cegterg:over : 4.06s CPU 4.08s WALL ( 1439 calls) cegterg:upda : 3.38s CPU 3.40s WALL ( 1439 calls) cegterg:last : 1.77s CPU 1.73s WALL ( 542 calls) cdiaghg:chol : 1.22s CPU 1.34s WALL ( 1904 calls) cdiaghg:inve : 0.96s CPU 0.88s WALL ( 1904 calls) cdiaghg:para : 1.60s CPU 1.67s WALL ( 3808 calls) Called by h_psi: h_psi:vloc : 38.11s CPU 38.86s WALL ( 1966 calls) h_psi:vnl : 16.53s CPU 16.54s WALL ( 1966 calls) add_vuspsi : 9.01s CPU 9.04s WALL ( 1966 calls) General routines calbec : 10.59s CPU 10.47s WALL ( 2462 calls) fft : 0.12s CPU 0.13s WALL ( 490 calls) ffts : 0.01s CPU 0.02s WALL ( 128 calls) fftw : 42.46s CPU 43.24s WALL ( 516092 calls) interpolate : 0.05s CPU 0.06s WALL ( 128 calls) Parallel routines fft_scatter : 17.62s CPU 18.24s WALL ( 516710 calls) PWSCF : 2m12.48s CPU 2m16.22s WALL This run was terminated on: 18: 6:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=