Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 62 17 7916 2791 395 Max 126 63 18 7923 2813 399 Sum 9061 4531 1237 570185 201721 28571 bravais-lattice index = 14 lattice parameter (alat) = 14.3512 a.u. unit-cell volume = 2090.0148 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.351197 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Cr 14.00 51.99610 Cr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 570185 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 201721 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.67 Mb ( 710, 154) NL pseudopotentials 1.71 Mb ( 355, 316) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7923) G-vector shells 0.01 Mb ( 1925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.67 Mb ( 710, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 127.98601, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 94.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 28.3 secs total energy = -1045.04090725 Ry Harris-Foulkes estimate = -1054.18447309 Ry estimated scf accuracy < 10.74617169 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 4.2 total cpu time spent up to now is 53.9 secs total energy = -1039.33472731 Ry Harris-Foulkes estimate = -1082.49003385 Ry estimated scf accuracy < 179.34376997 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 3.9 total cpu time spent up to now is 75.3 secs total energy = -1052.43056038 Ry Harris-Foulkes estimate = -1052.88132655 Ry estimated scf accuracy < 1.10846903 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 92.9 secs total energy = -1052.57798892 Ry Harris-Foulkes estimate = -1052.62455007 Ry estimated scf accuracy < 0.39355483 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.8 total cpu time spent up to now is 107.1 secs total energy = -1052.54533776 Ry Harris-Foulkes estimate = -1052.71944591 Ry estimated scf accuracy < 5.14982526 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 120.8 secs total energy = -1052.59770149 Ry Harris-Foulkes estimate = -1052.60882321 Ry estimated scf accuracy < 0.05559405 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 2.5 total cpu time spent up to now is 135.9 secs total energy = -1052.60360507 Ry Harris-Foulkes estimate = -1052.60583564 Ry estimated scf accuracy < 0.03799383 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.6 secs total energy = -1052.60483758 Ry Harris-Foulkes estimate = -1052.60499671 Ry estimated scf accuracy < 0.00339089 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 4.0 total cpu time spent up to now is 165.9 secs total energy = -1052.60505868 Ry Harris-Foulkes estimate = -1052.60514731 Ry estimated scf accuracy < 0.00066901 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-07, avg # of iterations = 4.4 total cpu time spent up to now is 182.2 secs total energy = -1052.60510793 Ry Harris-Foulkes estimate = -1052.60513967 Ry estimated scf accuracy < 0.00023787 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.5 total cpu time spent up to now is 196.9 secs total energy = -1052.60511468 Ry Harris-Foulkes estimate = -1052.60512478 Ry estimated scf accuracy < 0.00016578 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 210.8 secs total energy = -1052.60512007 Ry Harris-Foulkes estimate = -1052.60512121 Ry estimated scf accuracy < 0.00000591 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 4.3 total cpu time spent up to now is 232.4 secs total energy = -1052.60512270 Ry Harris-Foulkes estimate = -1052.60512322 Ry estimated scf accuracy < 0.00000972 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 1.0 total cpu time spent up to now is 246.1 secs total energy = -1052.60512277 Ry Harris-Foulkes estimate = -1052.60512293 Ry estimated scf accuracy < 0.00000131 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.8 total cpu time spent up to now is 260.3 secs total energy = -1052.60512282 Ry Harris-Foulkes estimate = -1052.60512284 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 4.1 total cpu time spent up to now is 281.1 secs total energy = -1052.60512283 Ry Harris-Foulkes estimate = -1052.60512285 Ry estimated scf accuracy < 0.00000050 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 2.2 total cpu time spent up to now is 296.7 secs total energy = -1052.60512284 Ry Harris-Foulkes estimate = -1052.60512285 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 1.2 total cpu time spent up to now is 310.5 secs total energy = -1052.60512284 Ry Harris-Foulkes estimate = -1052.60512285 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-12, avg # of iterations = 2.6 total cpu time spent up to now is 325.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25125 PWs) bands (ev): -63.2460 -63.2460 -63.2451 -63.2451 -63.2451 -63.2451 -63.2451 -63.2451 -35.3146 -35.3146 -35.3145 -35.3145 -35.3145 -35.3145 -35.3106 -35.3106 -34.3511 -34.3511 -34.3511 -34.3511 -34.3473 -34.3473 -34.3473 -34.3473 -34.3292 -34.3292 -34.3251 -34.3251 -34.3190 -34.3190 -34.3190 -34.3190 -6.1718 -6.1718 -5.1743 -5.1743 -4.8402 -4.8402 -4.8402 -4.8402 -4.8374 -4.8374 -4.7623 -4.7623 -4.7623 -4.7623 -4.7602 -4.7602 -0.9534 -0.9534 -0.9534 -0.9534 -0.9398 -0.9398 -0.9398 -0.9398 -0.3261 -0.3261 -0.2892 -0.2892 -0.2892 -0.2892 -0.2749 -0.2749 -0.2749 -0.2749 -0.2672 -0.2672 1.4789 1.4789 2.1843 2.1843 2.5950 2.5950 2.5950 2.5950 2.5991 2.5991 3.7578 3.7578 3.7578 3.7578 4.7570 4.7570 4.7570 4.7570 5.2413 5.2413 5.3007 5.3007 5.3007 5.3007 5.3541 5.3541 5.3541 5.3541 5.4268 5.4268 5.5730 5.5730 5.7312 5.7312 5.7312 5.7312 5.9900 5.9900 6.1951 6.1951 6.1951 6.1951 7.0816 7.0816 7.2967 7.2967 7.3305 7.3305 7.3305 7.3305 7.7509 7.7509 7.7509 7.7509 7.8384 7.8384 7.8412 7.8412 7.8412 7.8412 8.1444 8.1444 8.1444 8.1444 8.1579 8.1579 8.1726 8.1726 8.1928 8.1928 8.1928 8.1928 9.8334 9.8334 10.2043 10.2043 10.3092 10.3092 10.3092 10.3092 10.3544 10.3544 10.4577 10.4577 10.4895 10.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3786 0.3786 0.3786 0.3786 0.1844 0.1844 0.0711 0.0711 0.0170 0.0170 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 25296 PWs) bands (ev): -63.2480 -63.2480 -63.2479 -63.2479 -63.2479 -63.2479 -63.2479 -63.2479 -35.3150 -35.3150 -35.3149 -35.3149 -35.3145 -35.3145 -35.3113 -35.3113 -34.3514 -34.3514 -34.3509 -34.3509 -34.3483 -34.3483 -34.3478 -34.3478 -34.3287 -34.3287 -34.3253 -34.3253 -34.3207 -34.3207 -34.3194 -34.3194 -6.0600 -6.0600 -5.2840 -5.2840 -4.9211 -4.9211 -4.8447 -4.8447 -4.8436 -4.8436 -4.7616 -4.7616 -4.7594 -4.7594 -4.7386 -4.7386 -0.9836 -0.9836 -0.9648 -0.9648 -0.9558 -0.9558 -0.9386 -0.9386 -0.3546 -0.3546 -0.3333 -0.3333 -0.2964 -0.2964 -0.2873 -0.2873 -0.2762 -0.2762 -0.2758 -0.2758 1.8427 1.8427 2.4022 2.4022 2.8225 2.8225 2.8247 2.8247 3.0987 3.0987 3.7750 3.7750 3.7891 3.7891 4.6311 4.6311 4.6340 4.6340 4.6983 4.6983 5.1243 5.1243 5.1533 5.1533 5.1567 5.1567 5.2316 5.2316 5.2424 5.2424 5.2549 5.2549 5.6496 5.6496 5.7547 5.7547 5.9623 5.9623 6.1004 6.1004 6.2468 6.2468 6.2984 6.2984 7.1340 7.1340 7.3000 7.3000 7.5014 7.5014 7.5918 7.5918 7.6269 7.6269 8.0088 8.0088 8.0466 8.0466 8.0824 8.0824 8.1422 8.1422 8.1704 8.1704 8.1748 8.1748 8.2308 8.2308 8.2352 8.2352 8.2500 8.2500 9.5181 9.5181 9.9879 9.9879 10.0151 10.0151 10.0826 10.0826 10.1222 10.1222 10.2585 10.2585 10.4080 10.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.9830 0.9830 0.4166 0.4166 0.0828 0.0828 0.0613 0.0613 0.0011 0.0011 0.0008 0.0008 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 25198 PWs) bands (ev): -63.2465 -63.2465 -63.2465 -63.2465 -63.2465 -63.2465 -63.2464 -63.2464 -35.3148 -35.3148 -35.3147 -35.3147 -35.3137 -35.3137 -35.3117 -35.3117 -34.3511 -34.3511 -34.3493 -34.3493 -34.3493 -34.3493 -34.3476 -34.3476 -34.3277 -34.3277 -34.3233 -34.3233 -34.3229 -34.3229 -34.3192 -34.3192 -5.8774 -5.8774 -5.4903 -5.4903 -4.9445 -4.9445 -4.8490 -4.8490 -4.8486 -4.8486 -4.7610 -4.7610 -4.7581 -4.7581 -4.7476 -4.7476 -1.0201 -1.0201 -0.9802 -0.9802 -0.9569 -0.9569 -0.9388 -0.9388 -0.3953 -0.3953 -0.3566 -0.3566 -0.3022 -0.3022 -0.2944 -0.2944 -0.2786 -0.2786 -0.2738 -0.2738 2.3673 2.3673 2.5804 2.5804 3.2002 3.2002 3.2152 3.2152 3.6435 3.6435 3.7020 3.7020 3.8858 3.8858 4.4108 4.4108 4.4449 4.4449 4.4596 4.4596 4.6725 4.6725 4.7543 4.7543 4.9554 4.9554 4.9586 4.9586 5.0853 5.0853 5.1462 5.1462 5.1820 5.1820 5.6157 5.6157 5.7253 5.7253 6.1810 6.1810 6.2774 6.2774 6.4090 6.4090 6.9092 6.9092 7.1214 7.1214 7.6773 7.6773 7.6844 7.6844 7.7996 7.7996 7.9975 7.9975 8.0702 8.0702 8.1217 8.1217 8.1490 8.1490 8.2394 8.2394 8.2438 8.2438 8.2698 8.2698 8.2855 8.2855 8.2928 8.2928 9.3905 9.3905 9.7394 9.7394 9.7717 9.7717 9.7994 9.7994 9.8458 9.8458 10.0539 10.0539 10.3408 10.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7636 0.7636 0.3036 0.3036 0.0006 0.0006 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 25296 PWs) bands (ev): -63.2480 -63.2480 -63.2480 -63.2480 -63.2479 -63.2479 -63.2479 -63.2479 -35.3150 -35.3150 -35.3149 -35.3149 -35.3145 -35.3145 -35.3113 -35.3113 -34.3514 -34.3514 -34.3509 -34.3509 -34.3483 -34.3483 -34.3478 -34.3478 -34.3287 -34.3287 -34.3253 -34.3253 -34.3207 -34.3207 -34.3194 -34.3194 -6.0600 -6.0600 -5.2840 -5.2840 -4.9211 -4.9211 -4.8447 -4.8447 -4.8436 -4.8436 -4.7616 -4.7616 -4.7594 -4.7594 -4.7386 -4.7386 -0.9836 -0.9836 -0.9648 -0.9648 -0.9558 -0.9558 -0.9386 -0.9386 -0.3546 -0.3546 -0.3333 -0.3333 -0.2964 -0.2964 -0.2873 -0.2873 -0.2762 -0.2762 -0.2758 -0.2758 1.8427 1.8427 2.4022 2.4022 2.8225 2.8225 2.8247 2.8247 3.0987 3.0987 3.7750 3.7750 3.7891 3.7891 4.6311 4.6311 4.6340 4.6340 4.6983 4.6983 5.1243 5.1243 5.1533 5.1533 5.1567 5.1567 5.2316 5.2316 5.2424 5.2424 5.2550 5.2550 5.6496 5.6496 5.7547 5.7547 5.9623 5.9623 6.1004 6.1004 6.2468 6.2468 6.2984 6.2984 7.1340 7.1340 7.3000 7.3000 7.5014 7.5014 7.5918 7.5918 7.6269 7.6269 8.0088 8.0088 8.0466 8.0466 8.0824 8.0824 8.1422 8.1422 8.1704 8.1704 8.1748 8.1748 8.2308 8.2308 8.2352 8.2352 8.2500 8.2500 9.5181 9.5181 9.9879 9.9879 10.0151 10.0151 10.0826 10.0826 10.1222 10.1222 10.2585 10.2585 10.4080 10.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.9830 0.9830 0.4166 0.4166 0.0828 0.0828 0.0613 0.0613 0.0011 0.0011 0.0008 0.0008 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 25325 PWs) bands (ev): -63.2489 -63.2489 -63.2488 -63.2488 -63.2482 -63.2482 -63.2479 -63.2479 -35.3151 -35.3151 -35.3151 -35.3151 -35.3144 -35.3144 -35.3115 -35.3115 -34.3512 -34.3512 -34.3511 -34.3511 -34.3482 -34.3482 -34.3482 -34.3482 -34.3286 -34.3286 -34.3254 -34.3254 -34.3204 -34.3204 -34.3201 -34.3201 -6.0204 -6.0204 -5.3017 -5.3017 -4.8971 -4.8971 -4.8957 -4.8957 -4.8740 -4.8740 -4.8293 -4.8293 -4.7090 -4.7090 -4.7075 -4.7075 -0.9853 -0.9853 -0.9775 -0.9775 -0.9508 -0.9508 -0.9480 -0.9480 -0.3576 -0.3576 -0.3408 -0.3408 -0.3019 -0.3019 -0.2950 -0.2950 -0.2859 -0.2859 -0.2739 -0.2739 1.9925 1.9925 2.4730 2.4730 3.0005 3.0005 3.0026 3.0026 3.0200 3.0200 3.7915 3.7915 3.8943 3.8943 4.4169 4.4169 4.6548 4.6548 4.7440 4.7440 4.9522 4.9522 4.9676 4.9676 5.1483 5.1483 5.1944 5.1944 5.2741 5.2741 5.3505 5.3505 5.6549 5.6549 5.6708 5.6708 5.7169 5.7169 6.0580 6.0580 6.2158 6.2158 6.2670 6.2670 6.8954 6.8954 7.0467 7.0467 7.5524 7.5524 7.7230 7.7230 7.7786 7.7786 7.8118 7.8118 8.1160 8.1160 8.1198 8.1198 8.1470 8.1470 8.1760 8.1760 8.1774 8.1774 8.2018 8.2018 8.4021 8.4021 8.4697 8.4697 9.2776 9.2776 9.7642 9.7642 9.7877 9.7877 9.7997 9.7997 10.2581 10.2581 10.2605 10.2605 10.3952 10.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8312 0.8312 0.7883 0.7883 0.3342 0.3342 0.0563 0.0563 0.0513 0.0513 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 25272 PWs) bands (ev): -63.2485 -63.2485 -63.2475 -63.2475 -63.2474 -63.2474 -63.2471 -63.2471 -35.3150 -35.3150 -35.3149 -35.3149 -35.3135 -35.3135 -35.3121 -35.3121 -34.3510 -34.3510 -34.3500 -34.3500 -34.3491 -34.3491 -34.3480 -34.3480 -34.3274 -34.3274 -34.3245 -34.3245 -34.3222 -34.3222 -34.3200 -34.3200 -5.8205 -5.8205 -5.4929 -5.4929 -5.0297 -5.0297 -4.8992 -4.8992 -4.8567 -4.8567 -4.7713 -4.7713 -4.7189 -4.7189 -4.7092 -4.7092 -1.0302 -1.0302 -0.9812 -0.9812 -0.9572 -0.9572 -0.9452 -0.9452 -0.4099 -0.4099 -0.3495 -0.3495 -0.3110 -0.3110 -0.2959 -0.2959 -0.2808 -0.2808 -0.2772 -0.2772 2.5533 2.5533 2.7520 2.7520 3.3048 3.3048 3.3798 3.3798 3.6008 3.6008 3.8534 3.8534 3.9395 3.9395 4.0220 4.0220 4.3636 4.3636 4.3917 4.3917 4.5495 4.5495 4.8924 4.8924 4.9844 4.9844 5.0201 5.0201 5.0610 5.0610 5.2420 5.2420 5.3508 5.3508 5.5169 5.5169 5.6087 5.6087 5.9561 5.9561 6.0955 6.0955 6.3110 6.3110 6.4358 6.4358 6.7954 6.7954 7.6922 7.6922 7.8910 7.8910 7.8978 7.8978 7.9687 7.9687 8.1144 8.1144 8.1278 8.1278 8.1908 8.1908 8.2331 8.2331 8.2602 8.2602 8.3365 8.3365 8.4860 8.4860 8.5329 8.5329 9.2426 9.2426 9.3883 9.3883 9.5204 9.5204 9.6970 9.6970 9.8575 9.8575 9.9867 9.9867 10.0788 10.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8465 0.8465 0.6743 0.6743 0.0198 0.0198 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 25262 PWs) bands (ev): -63.2484 -63.2484 -63.2475 -63.2475 -63.2470 -63.2470 -63.2470 -63.2470 -35.3150 -35.3150 -35.3149 -35.3149 -35.3138 -35.3138 -35.3118 -35.3118 -34.3511 -34.3511 -34.3502 -34.3502 -34.3489 -34.3489 -34.3478 -34.3478 -34.3278 -34.3278 -34.3245 -34.3245 -34.3219 -34.3219 -34.3197 -34.3197 -5.9002 -5.9002 -5.4200 -5.4200 -5.0385 -5.0385 -4.8483 -4.8483 -4.8307 -4.8307 -4.7682 -4.7682 -4.7602 -4.7602 -4.7108 -4.7108 -1.0232 -1.0232 -0.9741 -0.9741 -0.9526 -0.9526 -0.9460 -0.9460 -0.4037 -0.4037 -0.3302 -0.3302 -0.3245 -0.3245 -0.2843 -0.2843 -0.2796 -0.2796 -0.2787 -0.2787 2.3060 2.3060 2.6730 2.6730 3.0776 3.0776 3.3744 3.3744 3.5658 3.5658 3.8042 3.8042 3.8185 3.8185 3.9319 3.9319 4.4830 4.4830 4.5316 4.5316 4.6925 4.6925 5.0412 5.0412 5.1072 5.1072 5.1305 5.1305 5.1666 5.1666 5.2407 5.2407 5.3888 5.3888 5.5277 5.5277 5.6983 5.6983 6.0314 6.0314 6.1375 6.1375 6.2840 6.2840 6.4254 6.4254 7.0405 7.0405 7.6897 7.6897 7.7825 7.7825 7.9547 7.9547 7.9716 7.9716 8.0864 8.0864 8.0980 8.0980 8.1346 8.1346 8.1766 8.1766 8.1986 8.1986 8.3143 8.3143 8.3616 8.3616 8.5198 8.5198 9.4464 9.4464 9.6579 9.6579 9.7549 9.7549 9.8085 9.8085 9.8187 9.8187 9.9581 9.9581 10.0085 10.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.9486 0.9486 0.5557 0.5557 0.0540 0.0540 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 25198 PWs) bands (ev): -63.2465 -63.2465 -63.2465 -63.2465 -63.2465 -63.2465 -63.2464 -63.2464 -35.3148 -35.3148 -35.3147 -35.3147 -35.3137 -35.3137 -35.3117 -35.3117 -34.3511 -34.3511 -34.3493 -34.3493 -34.3493 -34.3493 -34.3476 -34.3476 -34.3277 -34.3277 -34.3233 -34.3233 -34.3229 -34.3229 -34.3192 -34.3192 -5.8774 -5.8774 -5.4902 -5.4902 -4.9445 -4.9445 -4.8490 -4.8490 -4.8486 -4.8486 -4.7610 -4.7610 -4.7581 -4.7581 -4.7476 -4.7476 -1.0201 -1.0201 -0.9802 -0.9802 -0.9569 -0.9569 -0.9388 -0.9388 -0.3953 -0.3953 -0.3566 -0.3566 -0.3022 -0.3022 -0.2944 -0.2944 -0.2786 -0.2786 -0.2738 -0.2738 2.3673 2.3673 2.5804 2.5804 3.2002 3.2002 3.2152 3.2152 3.6435 3.6435 3.7020 3.7020 3.8858 3.8858 4.4108 4.4108 4.4449 4.4449 4.4596 4.4596 4.6725 4.6725 4.7543 4.7543 4.9554 4.9554 4.9586 4.9586 5.0853 5.0853 5.1462 5.1462 5.1820 5.1820 5.6157 5.6157 5.7253 5.7253 6.1810 6.1810 6.2774 6.2774 6.4090 6.4090 6.9092 6.9092 7.1214 7.1214 7.6773 7.6773 7.6844 7.6844 7.7996 7.7996 7.9975 7.9975 8.0702 8.0702 8.1217 8.1217 8.1489 8.1489 8.2394 8.2394 8.2438 8.2438 8.2699 8.2699 8.2855 8.2855 8.2928 8.2928 9.3905 9.3905 9.7394 9.7394 9.7717 9.7717 9.7994 9.7994 9.8458 9.8458 10.0539 10.0539 10.3408 10.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7636 0.7636 0.3036 0.3036 0.0006 0.0006 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 25272 PWs) bands (ev): -63.2485 -63.2485 -63.2475 -63.2475 -63.2474 -63.2474 -63.2471 -63.2471 -35.3150 -35.3150 -35.3149 -35.3149 -35.3135 -35.3135 -35.3121 -35.3121 -34.3510 -34.3510 -34.3500 -34.3500 -34.3491 -34.3491 -34.3480 -34.3480 -34.3274 -34.3274 -34.3245 -34.3245 -34.3222 -34.3222 -34.3200 -34.3200 -5.8205 -5.8205 -5.4929 -5.4929 -5.0297 -5.0297 -4.8992 -4.8992 -4.8567 -4.8567 -4.7713 -4.7713 -4.7189 -4.7189 -4.7092 -4.7092 -1.0302 -1.0302 -0.9812 -0.9812 -0.9572 -0.9572 -0.9452 -0.9452 -0.4099 -0.4099 -0.3495 -0.3495 -0.3110 -0.3110 -0.2959 -0.2959 -0.2808 -0.2808 -0.2772 -0.2772 2.5533 2.5533 2.7520 2.7520 3.3048 3.3048 3.3798 3.3798 3.6008 3.6008 3.8534 3.8534 3.9395 3.9395 4.0220 4.0220 4.3636 4.3636 4.3917 4.3917 4.5495 4.5495 4.8924 4.8924 4.9844 4.9844 5.0201 5.0201 5.0610 5.0610 5.2420 5.2420 5.3508 5.3508 5.5169 5.5169 5.6087 5.6087 5.9561 5.9561 6.0955 6.0955 6.3110 6.3110 6.4358 6.4358 6.7954 6.7954 7.6922 7.6922 7.8910 7.8910 7.8978 7.8978 7.9687 7.9687 8.1144 8.1144 8.1278 8.1278 8.1908 8.1908 8.2331 8.2331 8.2602 8.2602 8.3365 8.3365 8.4860 8.4860 8.5329 8.5329 9.2426 9.2426 9.3883 9.3883 9.5204 9.5204 9.6970 9.6970 9.8575 9.8575 9.9867 9.9867 10.0788 10.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8465 0.8465 0.6743 0.6743 0.0198 0.0198 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 25268 PWs) bands (ev): -63.2483 -63.2483 -63.2483 -63.2483 -63.2470 -63.2470 -63.2470 -63.2470 -35.3148 -35.3148 -35.3148 -35.3148 -35.3130 -35.3130 -35.3130 -35.3130 -34.3506 -34.3506 -34.3506 -34.3506 -34.3484 -34.3484 -34.3484 -34.3484 -34.3259 -34.3259 -34.3259 -34.3259 -34.3212 -34.3212 -34.3212 -34.3212 -5.6519 -5.6519 -5.6519 -5.6519 -4.9310 -4.9310 -4.9310 -4.9310 -4.8997 -4.8997 -4.8997 -4.8997 -4.6776 -4.6776 -4.6776 -4.6776 -1.0145 -1.0145 -1.0145 -1.0145 -0.9523 -0.9523 -0.9523 -0.9523 -0.3884 -0.3884 -0.3884 -0.3884 -0.3084 -0.3084 -0.3084 -0.3084 -0.2766 -0.2766 -0.2766 -0.2766 2.8784 2.8784 2.8784 2.8784 3.4653 3.4653 3.4653 3.4653 3.6211 3.6211 3.6211 3.6211 4.2728 4.2728 4.2728 4.2728 4.4026 4.4026 4.4026 4.4026 4.6548 4.6548 4.6548 4.6548 4.6863 4.6863 4.6863 4.6863 4.8699 4.8699 4.8699 4.8699 5.4063 5.4063 5.4063 5.4063 5.7210 5.7210 5.7210 5.7210 6.2415 6.2415 6.2415 6.2415 6.5759 6.5759 6.5759 6.5759 7.6357 7.6357 7.6357 7.6357 8.0769 8.0769 8.0769 8.0769 8.1225 8.1225 8.1225 8.1225 8.2917 8.2917 8.2917 8.2917 8.3869 8.3869 8.3869 8.3869 8.6186 8.6186 8.6186 8.6186 8.9972 8.9972 8.9972 8.9972 9.2358 9.2358 9.2358 9.2358 10.1710 10.1710 10.1710 10.1710 10.3259 10.3259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.9887 0.9887 0.7529 0.7529 0.7528 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 25272 PWs) bands (ev): -63.2485 -63.2485 -63.2475 -63.2475 -63.2474 -63.2474 -63.2471 -63.2471 -35.3150 -35.3150 -35.3149 -35.3149 -35.3135 -35.3135 -35.3121 -35.3121 -34.3510 -34.3510 -34.3500 -34.3500 -34.3491 -34.3491 -34.3480 -34.3480 -34.3274 -34.3274 -34.3245 -34.3245 -34.3222 -34.3222 -34.3200 -34.3200 -5.8205 -5.8205 -5.4929 -5.4929 -5.0297 -5.0297 -4.8992 -4.8992 -4.8567 -4.8567 -4.7713 -4.7713 -4.7189 -4.7189 -4.7092 -4.7092 -1.0302 -1.0302 -0.9812 -0.9812 -0.9572 -0.9572 -0.9452 -0.9452 -0.4099 -0.4099 -0.3495 -0.3495 -0.3110 -0.3110 -0.2959 -0.2959 -0.2808 -0.2808 -0.2772 -0.2772 2.5533 2.5533 2.7520 2.7520 3.3048 3.3048 3.3798 3.3798 3.6008 3.6008 3.8534 3.8534 3.9395 3.9395 4.0220 4.0220 4.3636 4.3636 4.3917 4.3917 4.5495 4.5495 4.8924 4.8924 4.9844 4.9844 5.0201 5.0201 5.0610 5.0610 5.2420 5.2420 5.3508 5.3508 5.5169 5.5169 5.6087 5.6087 5.9561 5.9561 6.0955 6.0955 6.3110 6.3110 6.4358 6.4358 6.7954 6.7954 7.6922 7.6922 7.8910 7.8910 7.8978 7.8978 7.9687 7.9687 8.1144 8.1144 8.1278 8.1278 8.1908 8.1908 8.2331 8.2331 8.2602 8.2602 8.3365 8.3365 8.4860 8.4860 8.5329 8.5329 9.2426 9.2426 9.3883 9.3883 9.5204 9.5204 9.6970 9.6970 9.8575 9.8575 9.9867 9.9867 10.0788 10.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8465 0.8465 0.6743 0.6743 0.0198 0.0198 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 25262 PWs) bands (ev): -63.2484 -63.2484 -63.2475 -63.2475 -63.2470 -63.2470 -63.2470 -63.2470 -35.3150 -35.3150 -35.3149 -35.3149 -35.3138 -35.3138 -35.3118 -35.3118 -34.3511 -34.3511 -34.3502 -34.3502 -34.3489 -34.3489 -34.3478 -34.3478 -34.3278 -34.3278 -34.3245 -34.3245 -34.3219 -34.3219 -34.3197 -34.3197 -5.9002 -5.9002 -5.4200 -5.4200 -5.0385 -5.0385 -4.8483 -4.8483 -4.8307 -4.8307 -4.7682 -4.7682 -4.7602 -4.7602 -4.7108 -4.7108 -1.0232 -1.0232 -0.9741 -0.9741 -0.9526 -0.9526 -0.9460 -0.9460 -0.4037 -0.4037 -0.3302 -0.3302 -0.3245 -0.3245 -0.2843 -0.2843 -0.2796 -0.2796 -0.2787 -0.2787 2.3060 2.3060 2.6730 2.6730 3.0776 3.0776 3.3744 3.3744 3.5658 3.5658 3.8042 3.8042 3.8185 3.8185 3.9319 3.9319 4.4830 4.4830 4.5316 4.5316 4.6925 4.6925 5.0412 5.0412 5.1072 5.1072 5.1305 5.1305 5.1666 5.1666 5.2407 5.2407 5.3888 5.3888 5.5277 5.5277 5.6983 5.6983 6.0314 6.0314 6.1375 6.1375 6.2840 6.2840 6.4254 6.4254 7.0405 7.0405 7.6897 7.6897 7.7825 7.7825 7.9547 7.9547 7.9716 7.9716 8.0864 8.0864 8.0980 8.0980 8.1346 8.1346 8.1766 8.1766 8.1986 8.1986 8.3143 8.3143 8.3616 8.3616 8.5198 8.5198 9.4464 9.4464 9.6579 9.6579 9.7549 9.7549 9.8085 9.8085 9.8187 9.8187 9.9581 9.9581 10.0085 10.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.9486 0.9486 0.5557 0.5557 0.0540 0.0540 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 25180 PWs) bands (ev): -63.2465 -63.2465 -63.2465 -63.2465 -63.2460 -63.2460 -63.2460 -63.2460 -35.3147 -35.3147 -35.3146 -35.3146 -35.3127 -35.3127 -35.3127 -35.3127 -34.3506 -34.3506 -34.3493 -34.3493 -34.3493 -34.3493 -34.3478 -34.3478 -34.3265 -34.3265 -34.3242 -34.3242 -34.3223 -34.3223 -34.3201 -34.3201 -5.6444 -5.6444 -5.6438 -5.6438 -5.0286 -5.0286 -5.0271 -5.0271 -4.7578 -4.7578 -4.7571 -4.7571 -4.7306 -4.7306 -4.7306 -4.7306 -1.0437 -1.0437 -0.9809 -0.9809 -0.9541 -0.9541 -0.9515 -0.9515 -0.4253 -0.4253 -0.3478 -0.3478 -0.3104 -0.3104 -0.2949 -0.2949 -0.2881 -0.2881 -0.2773 -0.2773 2.8999 2.8999 2.9397 2.9397 3.3084 3.3084 3.3361 3.3361 3.8260 3.8260 3.8362 3.8362 4.0888 4.0888 4.1530 4.1530 4.2652 4.2652 4.2853 4.2853 4.3275 4.3275 4.3589 4.3589 5.0329 5.0329 5.0676 5.0676 5.1828 5.1828 5.2432 5.2432 5.3360 5.3360 5.3371 5.3371 5.7853 5.7853 5.8006 5.8006 6.0729 6.0729 6.1725 6.1725 6.3564 6.3564 6.3573 6.3573 7.8910 7.8910 7.9100 7.9100 7.9629 7.9629 7.9776 7.9776 8.0493 8.0493 8.0784 8.0784 8.2328 8.2328 8.2513 8.2513 8.4011 8.4011 8.4216 8.4216 8.5842 8.5842 8.5943 8.5943 9.3179 9.3179 9.3250 9.3250 9.3992 9.3992 9.4030 9.4030 9.7795 9.7795 9.8117 9.8117 10.1448 10.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9873 0.9873 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1377 ev ! total energy = -1052.60512285 Ry Harris-Foulkes estimate = -1052.60512285 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -578.61941260 Ry hartree contribution = 342.54978739 Ry xc contribution = -176.28178531 Ry ewald contribution = -640.25129116 Ry smearing contrib. (-TS) = -0.00242117 Ry convergence has been achieved in 19 iterations Writing output data file Cr2CdSe4.save init_run : 6.75s CPU 6.96s WALL ( 1 calls) electrons : 311.22s CPU 316.01s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 5.95s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 261.32s CPU 263.10s WALL ( 19 calls) sum_band : 45.64s CPU 47.18s WALL ( 19 calls) v_of_rho : 0.54s CPU 0.58s WALL ( 20 calls) v_h : 0.04s CPU 0.05s WALL ( 20 calls) v_xc : 0.50s CPU 0.52s WALL ( 20 calls) newd : 3.08s CPU 4.50s WALL ( 20 calls) mix_rho : 0.40s CPU 0.44s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.60s WALL ( 507 calls) cegterg : 254.21s CPU 255.77s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.98s WALL ( 247 calls) addusdens : 1.88s CPU 3.05s WALL ( 19 calls) Called by *egterg: h_psi : 194.00s CPU 195.48s WALL ( 905 calls) s_psi : 7.93s CPU 7.94s WALL ( 905 calls) g_psi : 0.24s CPU 0.23s WALL ( 645 calls) cdiaghg : 29.42s CPU 29.54s WALL ( 892 calls) cegterg:over : 9.60s CPU 9.58s WALL ( 645 calls) cegterg:upda : 7.50s CPU 7.47s WALL ( 645 calls) cegterg:last : 3.32s CPU 3.33s WALL ( 247 calls) cdiaghg:chol : 1.36s CPU 1.43s WALL ( 892 calls) cdiaghg:inve : 1.18s CPU 1.10s WALL ( 892 calls) cdiaghg:para : 2.13s CPU 2.20s WALL ( 1784 calls) Called by h_psi: h_psi:vloc : 173.83s CPU 175.19s WALL ( 905 calls) h_psi:vnl : 19.54s CPU 19.58s WALL ( 905 calls) add_vuspsi : 9.79s CPU 9.75s WALL ( 905 calls) General routines calbec : 13.75s CPU 13.82s WALL ( 1152 calls) fft : 1.38s CPU 1.47s WALL ( 604 calls) ffts : 0.15s CPU 0.16s WALL ( 156 calls) fftw : 197.41s CPU 198.81s WALL ( 441544 calls) interpolate : 0.50s CPU 0.53s WALL ( 156 calls) Parallel routines fft_scatter : 84.20s CPU 85.66s WALL ( 442304 calls) PWSCF : 5m27.41s CPU 5m35.78s WALL This run was terminated on: 6: 3: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=