Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5: 8 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 134 31 8 11636 1334 192 Max 135 32 9 11643 1360 201 Sum 9699 2291 637 838143 97157 14173 bravais-lattice index = 14 lattice parameter (alat) = 12.2284 a.u. unit-cell volume = 3072.7348 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 38.0000 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)= 12.228417 celldm(2)= 1.275382 celldm(3)= 1.317571 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.275382 0.000000 ) a(3) = ( 0.000000 0.000000 1.317571 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.784079 -0.000000 ) b(3) = ( 0.000000 0.000000 0.758973 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2529909), wk = 0.0555556 k( 3) = ( 0.0000000 0.2613595 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2613595 0.2529909), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2529909), wk = 0.0555556 k( 7) = ( 0.2500000 0.2613595 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2613595 0.2529909), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2529909), wk = 0.0555556 k( 11) = ( -0.5000000 0.2613595 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2613595 0.2529909), wk = 0.0555556 k( 13) = ( 0.0000000 0.2613595 -0.2529909), wk = 0.0555556 k( 14) = ( 0.2500000 -0.0000000 -0.2529909), wk = 0.0555556 k( 15) = ( -0.2500000 0.2613595 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.2613595 -0.2529909), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2613595 -0.2529909), wk = 0.0555556 k( 18) = ( -0.2500000 -0.2613595 0.2529909), wk = 0.0555556 k( 19) = ( 0.5000000 0.2613595 -0.2529909), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 15) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 18) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 838143 G-vectors FFT dimensions: ( 100, 125, 135) Smooth grid: 97157 G-vectors FFT dimensions: ( 48, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 352, 164) NL pseudopotentials 1.46 Mb ( 176, 544) Each V/rho on FFT grid 0.38 Mb ( 25000) Each G-vector array 0.09 Mb ( 11643) G-vector shells 0.04 Mb ( 5804) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 352, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) Arrays for rho mixing 3.05 Mb ( 25000, 8) Initial potential from superposition of free atoms starting charge 135.96441, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 5.3 total cpu time spent up to now is 61.5 secs total energy = -962.11939194 Ry Harris-Foulkes estimate = -962.28133022 Ry estimated scf accuracy < 0.27220099 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.3 secs total energy = -962.16801819 Ry Harris-Foulkes estimate = -962.25174419 Ry estimated scf accuracy < 0.14207598 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 3.0 total cpu time spent up to now is 109.4 secs total energy = -962.20548460 Ry Harris-Foulkes estimate = -962.20677104 Ry estimated scf accuracy < 0.00426377 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 6.8 total cpu time spent up to now is 145.0 secs total energy = -962.20675357 Ry Harris-Foulkes estimate = -962.20684898 Ry estimated scf accuracy < 0.00020327 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.1 total cpu time spent up to now is 164.6 secs total energy = -962.20680450 Ry Harris-Foulkes estimate = -962.20680432 Ry estimated scf accuracy < 0.00001089 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-09, avg # of iterations = 3.4 total cpu time spent up to now is 189.4 secs total energy = -962.20680795 Ry Harris-Foulkes estimate = -962.20680878 Ry estimated scf accuracy < 0.00000199 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 207.8 secs total energy = -962.20680809 Ry Harris-Foulkes estimate = -962.20680852 Ry estimated scf accuracy < 0.00000112 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 2.8 total cpu time spent up to now is 225.1 secs total energy = -962.20680829 Ry Harris-Foulkes estimate = -962.20680832 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 255.3 secs total energy = -962.20680835 Ry Harris-Foulkes estimate = -962.20680836 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.7 total cpu time spent up to now is 270.3 secs total energy = -962.20680834 Ry Harris-Foulkes estimate = -962.20680835 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-12, avg # of iterations = 3.0 total cpu time spent up to now is 293.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12107 PWs) bands (ev): -3.7973 -3.7973 -3.2444 -3.2444 -3.1151 -3.1151 -3.0899 -3.0899 -2.4116 -2.4116 -2.2801 -2.2801 -2.2451 -2.2451 -2.0818 -2.0818 -1.9602 -1.9602 -1.9456 -1.9456 -1.9240 -1.9240 -1.9155 -1.9155 -1.9114 -1.9114 -1.8931 -1.8931 -1.8712 -1.8712 -1.8650 -1.8650 -1.8462 -1.8462 -1.8123 -1.8123 -1.7848 -1.7848 -1.7069 -1.7069 -1.5204 -1.5204 -1.4883 -1.4883 -1.4169 -1.4169 -1.3252 -1.3252 -1.3096 -1.3096 -1.3030 -1.3030 -1.2377 -1.2377 -1.2360 -1.2360 -1.2109 -1.2109 -1.1927 -1.1927 -1.1902 -1.1902 -1.1440 -1.1440 -1.1258 -1.1258 -1.1181 -1.1181 -1.0982 -1.0982 -1.0939 -1.0939 -1.0677 -1.0677 -1.0525 -1.0525 -1.0483 -1.0483 -1.0149 -1.0149 -0.9977 -0.9977 -0.8978 -0.8978 -0.8381 -0.8381 -0.4996 -0.4996 -0.4970 -0.4970 -0.3199 -0.3199 -0.1507 -0.1507 0.2899 0.2899 2.1341 2.1341 2.4403 2.4403 2.7462 2.7462 3.0423 3.0423 3.5653 3.5653 3.8972 3.8972 3.9740 3.9740 4.2224 4.2224 4.2969 4.2969 4.4519 4.4519 4.6185 4.6185 5.1337 5.1337 5.2950 5.2950 5.5572 5.5572 5.6913 5.6913 5.9675 5.9675 6.0259 6.0259 6.4684 6.4684 6.6633 6.6633 6.7780 6.7780 8.1717 8.1717 8.4955 8.4955 8.7559 8.7559 8.8924 8.8924 9.1873 9.1873 9.7154 9.7154 9.8367 9.8367 9.8764 9.8764 9.9765 9.9765 10.1431 10.1431 10.2247 10.2247 10.4558 10.4558 10.5979 10.5979 10.9735 10.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2530 ( 12164 PWs) bands (ev): -3.6572 -3.6572 -3.3249 -3.3249 -3.1972 -3.1972 -3.1215 -3.1215 -2.3364 -2.3364 -2.2816 -2.2816 -2.2610 -2.2610 -2.1586 -2.1586 -1.9463 -1.9463 -1.9377 -1.9377 -1.9323 -1.9323 -1.9171 -1.9171 -1.9000 -1.9000 -1.8927 -1.8927 -1.8811 -1.8811 -1.8560 -1.8560 -1.8479 -1.8479 -1.8366 -1.8366 -1.7557 -1.7557 -1.6895 -1.6895 -1.5514 -1.5514 -1.4682 -1.4682 -1.4063 -1.4063 -1.3570 -1.3570 -1.3207 -1.3207 -1.2901 -1.2901 -1.2616 -1.2616 -1.2366 -1.2366 -1.2148 -1.2148 -1.1916 -1.1916 -1.1809 -1.1809 -1.1519 -1.1519 -1.1427 -1.1427 -1.1140 -1.1140 -1.1092 -1.1092 -1.0924 -1.0924 -1.0580 -1.0580 -1.0437 -1.0437 -1.0380 -1.0380 -1.0170 -1.0170 -1.0018 -1.0018 -0.9812 -0.9812 -0.8636 -0.8636 -0.7224 -0.7224 -0.2010 -0.2010 -0.0887 -0.0887 -0.0651 -0.0651 0.1905 0.1905 2.0099 2.0099 2.3428 2.3428 3.0635 3.0635 3.1496 3.1496 3.2978 3.2978 3.5026 3.5026 3.6158 3.6158 4.4341 4.4341 4.6832 4.6832 4.9552 4.9552 5.1689 5.1689 5.2523 5.2523 5.4147 5.4147 5.4220 5.4220 5.5428 5.5428 5.6541 5.6541 6.0413 6.0413 6.2169 6.2169 6.7145 6.7145 6.8572 6.8572 7.5537 7.5537 8.1057 8.1057 8.4613 8.4613 8.5310 8.5310 9.0051 9.0051 9.1788 9.1788 9.4828 9.4828 9.5613 9.5613 9.9401 9.9401 10.3505 10.3505 10.4477 10.4477 11.1126 11.1126 11.2681 11.2681 11.3764 11.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614-0.0000 ( 12138 PWs) bands (ev): -3.6676 -3.6676 -3.3889 -3.3889 -3.1084 -3.1084 -3.0974 -3.0974 -2.3621 -2.3621 -2.2791 -2.2791 -2.2401 -2.2401 -2.1511 -2.1511 -1.9527 -1.9527 -1.9380 -1.9380 -1.9226 -1.9226 -1.9113 -1.9113 -1.8948 -1.8948 -1.8901 -1.8901 -1.8716 -1.8716 -1.8605 -1.8605 -1.8594 -1.8594 -1.8256 -1.8256 -1.7379 -1.7379 -1.6638 -1.6638 -1.6249 -1.6249 -1.4946 -1.4946 -1.4012 -1.4012 -1.3372 -1.3372 -1.3142 -1.3142 -1.2998 -1.2998 -1.2714 -1.2714 -1.2480 -1.2480 -1.1992 -1.1992 -1.1834 -1.1834 -1.1788 -1.1788 -1.1738 -1.1738 -1.1448 -1.1448 -1.1237 -1.1237 -1.1014 -1.1014 -1.0909 -1.0909 -1.0713 -1.0713 -1.0641 -1.0641 -1.0480 -1.0480 -1.0373 -1.0373 -1.0020 -1.0020 -0.9804 -0.9804 -0.8048 -0.8048 -0.6377 -0.6377 -0.3807 -0.3807 -0.2207 -0.2207 -0.0188 -0.0188 0.2008 0.2008 2.4163 2.4163 2.4501 2.4501 2.6705 2.6705 3.1481 3.1481 3.2554 3.2554 3.7776 3.7776 4.1002 4.1002 4.3373 4.3373 4.7806 4.7806 4.7880 4.7880 4.9377 4.9377 5.0580 5.0580 5.0889 5.0889 5.3407 5.3407 5.5984 5.5984 5.6970 5.6970 6.0586 6.0586 6.0912 6.0912 6.5071 6.5071 6.6194 6.6194 7.9300 7.9300 8.4117 8.4117 8.4842 8.4842 9.0388 9.0388 9.2642 9.2642 9.5118 9.5118 9.7505 9.7505 9.9386 9.9386 10.0412 10.0412 10.3532 10.3532 10.5349 10.5349 10.5730 10.5730 10.7890 10.7890 10.9344 10.9344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2614 0.2530 ( 12127 PWs) bands (ev): -3.5436 -3.5436 -3.3113 -3.3113 -3.2653 -3.2653 -3.1633 -3.1633 -2.3271 -2.3271 -2.2827 -2.2827 -2.2598 -2.2598 -2.1969 -2.1969 -1.9443 -1.9443 -1.9354 -1.9354 -1.9284 -1.9284 -1.9189 -1.9189 -1.8921 -1.8921 -1.8760 -1.8760 -1.8661 -1.8661 -1.8547 -1.8547 -1.8474 -1.8474 -1.7968 -1.7968 -1.7881 -1.7881 -1.6978 -1.6978 -1.5879 -1.5879 -1.4724 -1.4724 -1.4446 -1.4446 -1.3701 -1.3701 -1.3027 -1.3027 -1.2818 -1.2818 -1.2675 -1.2675 -1.2510 -1.2510 -1.2147 -1.2147 -1.2013 -1.2013 -1.1795 -1.1795 -1.1664 -1.1664 -1.1410 -1.1410 -1.1224 -1.1224 -1.1058 -1.1058 -1.0988 -1.0988 -1.0630 -1.0630 -1.0595 -1.0595 -1.0425 -1.0425 -1.0279 -1.0279 -1.0081 -1.0081 -0.9633 -0.9633 -0.9500 -0.9500 -0.8320 -0.8320 -0.1235 -0.1235 -0.0070 -0.0070 0.0167 0.0167 0.1685 0.1685 2.3632 2.3632 2.7246 2.7246 2.8070 2.8070 3.0832 3.0832 3.2012 3.2012 3.5054 3.5054 3.8158 3.8158 4.3867 4.3867 4.4957 4.4957 4.7544 4.7544 5.0277 5.0277 5.1306 5.1306 5.4952 5.4952 5.6467 5.6467 5.7412 5.7412 5.8569 5.8569 5.8979 5.8979 6.2430 6.2430 6.2926 6.2926 6.3615 6.3615 8.2126 8.2126 8.3504 8.3504 8.4861 8.4861 8.6146 8.6146 8.9824 8.9824 9.0816 9.0816 9.3433 9.3433 9.4144 9.4144 9.7846 9.7846 10.1259 10.1259 10.4065 10.4065 10.6210 10.6210 10.7210 10.7210 10.9930 10.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 12152 PWs) bands (ev): -3.6665 -3.6665 -3.2080 -3.2080 -3.1512 -3.1512 -3.1127 -3.1127 -2.3839 -2.3839 -2.2873 -2.2873 -2.2249 -2.2249 -2.0818 -2.0818 -1.9604 -1.9604 -1.9467 -1.9467 -1.9202 -1.9202 -1.9100 -1.9100 -1.9030 -1.9030 -1.8944 -1.8944 -1.8738 -1.8738 -1.8568 -1.8568 -1.8534 -1.8534 -1.8474 -1.8474 -1.7574 -1.7574 -1.7167 -1.7167 -1.5840 -1.5840 -1.4379 -1.4379 -1.4079 -1.4079 -1.3357 -1.3357 -1.3103 -1.3103 -1.2951 -1.2951 -1.2508 -1.2508 -1.2285 -1.2285 -1.2218 -1.2218 -1.2047 -1.2047 -1.1908 -1.1908 -1.1468 -1.1468 -1.1360 -1.1360 -1.1145 -1.1145 -1.1109 -1.1109 -1.0907 -1.0907 -1.0677 -1.0677 -1.0555 -1.0555 -1.0466 -1.0466 -1.0079 -1.0079 -1.0016 -1.0016 -0.8691 -0.8691 -0.8060 -0.8060 -0.7946 -0.7946 -0.4547 -0.4547 -0.2214 -0.2214 -0.1127 -0.1127 0.0461 0.0461 2.1642 2.1642 2.3190 2.3190 2.4642 2.4642 2.7919 2.7919 3.3131 3.3131 3.7106 3.7106 3.7555 3.7555 3.9489 3.9489 4.3941 4.3941 4.9550 4.9550 5.1744 5.1744 5.4054 5.4054 5.6186 5.6186 5.7326 5.7326 5.8690 5.8690 6.2943 6.2943 6.4828 6.4828 6.8210 6.8210 7.0454 7.0454 7.2234 7.2234 7.7905 7.7905 8.2802 8.2802 8.6783 8.6783 8.8606 8.8606 9.0026 9.0026 9.1010 9.1010 9.5827 9.5827 10.2794 10.2794 10.2891 10.2891 10.3948 10.3948 10.4901 10.4901 10.5271 10.5271 10.5846 10.5846 10.6175 10.6175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2530 ( 12166 PWs) bands (ev): -3.5449 -3.5449 -3.2724 -3.2724 -3.1836 -3.1836 -3.1540 -3.1540 -2.3286 -2.3286 -2.2782 -2.2782 -2.2561 -2.2561 -2.1596 -2.1596 -1.9500 -1.9500 -1.9399 -1.9399 -1.9324 -1.9324 -1.9146 -1.9146 -1.8941 -1.8941 -1.8901 -1.8901 -1.8708 -1.8708 -1.8550 -1.8550 -1.8471 -1.8471 -1.8314 -1.8314 -1.7523 -1.7523 -1.6964 -1.6964 -1.5759 -1.5759 -1.4432 -1.4432 -1.4027 -1.4027 -1.3898 -1.3898 -1.3077 -1.3077 -1.2953 -1.2953 -1.2684 -1.2684 -1.2488 -1.2488 -1.2173 -1.2173 -1.1971 -1.1971 -1.1706 -1.1706 -1.1542 -1.1542 -1.1434 -1.1434 -1.1193 -1.1193 -1.1007 -1.1007 -1.0940 -1.0940 -1.0597 -1.0597 -1.0478 -1.0478 -1.0285 -1.0285 -1.0148 -1.0148 -0.9995 -0.9995 -0.9574 -0.9574 -0.8328 -0.8328 -0.7516 -0.7516 -0.3906 -0.3906 -0.3313 -0.3313 -0.0174 -0.0174 0.0028 0.0028 2.1276 2.1276 2.1520 2.1520 2.7136 2.7136 3.0933 3.0933 3.3782 3.3782 3.6412 3.6412 4.1615 4.1615 4.2156 4.2156 4.6431 4.6431 4.7518 4.7518 5.0581 5.0581 5.2730 5.2730 5.3645 5.3645 5.4821 5.4821 5.9517 5.9517 6.0617 6.0617 6.3576 6.3576 6.4923 6.4923 6.6720 6.6720 6.8941 6.8941 8.1069 8.1069 8.2384 8.2384 8.7341 8.7341 8.8322 8.8322 9.0138 9.0138 9.1981 9.1981 9.5848 9.5848 9.7049 9.7049 9.9447 9.9447 10.1065 10.1065 10.6251 10.6251 10.6437 10.6437 10.9676 10.9676 11.0966 11.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614-0.0000 ( 12172 PWs) bands (ev): -3.5531 -3.5531 -3.3193 -3.3193 -3.1449 -3.1449 -3.1232 -3.1232 -2.3449 -2.3449 -2.2808 -2.2808 -2.2314 -2.2314 -2.1539 -2.1539 -1.9454 -1.9454 -1.9340 -1.9340 -1.9262 -1.9262 -1.9137 -1.9137 -1.8941 -1.8941 -1.8752 -1.8752 -1.8721 -1.8721 -1.8617 -1.8617 -1.8546 -1.8546 -1.8060 -1.8060 -1.7291 -1.7291 -1.6836 -1.6836 -1.6227 -1.6227 -1.4891 -1.4891 -1.4213 -1.4213 -1.3640 -1.3640 -1.3019 -1.3019 -1.2842 -1.2842 -1.2687 -1.2687 -1.2394 -1.2394 -1.2024 -1.2024 -1.1951 -1.1951 -1.1789 -1.1789 -1.1688 -1.1688 -1.1515 -1.1515 -1.1332 -1.1332 -1.1083 -1.1083 -1.0884 -1.0884 -1.0745 -1.0745 -1.0575 -1.0575 -1.0398 -1.0398 -1.0216 -1.0216 -0.9920 -0.9920 -0.9649 -0.9649 -0.8119 -0.8119 -0.7596 -0.7596 -0.3677 -0.3677 -0.2031 -0.2031 -0.1675 -0.1675 -0.0941 -0.0941 2.2775 2.2775 2.4953 2.4953 2.6253 2.6253 2.7343 2.7343 3.1373 3.1373 3.8861 3.8861 4.1153 4.1153 4.1239 4.1239 4.6633 4.6633 4.8642 4.8642 4.9958 4.9958 5.4858 5.4858 5.6552 5.6552 5.8910 5.8910 5.9343 5.9343 6.0643 6.0643 6.2076 6.2076 6.3114 6.3114 6.6957 6.6957 6.7820 6.7820 7.8699 7.8699 7.9652 7.9652 8.5808 8.5808 8.7884 8.7884 9.1885 9.1885 9.3518 9.3518 9.4553 9.4553 9.7435 9.7435 9.8856 9.8856 10.2610 10.2610 10.5414 10.5414 10.6289 10.6289 10.7544 10.7544 10.7866 10.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614 0.2530 ( 12156 PWs) bands (ev): -3.4502 -3.4502 -3.2670 -3.2670 -3.2335 -3.2335 -3.1765 -3.1765 -2.3227 -2.3227 -2.2852 -2.2852 -2.2614 -2.2614 -2.1906 -2.1906 -1.9402 -1.9402 -1.9342 -1.9342 -1.9204 -1.9204 -1.9145 -1.9145 -1.8964 -1.8964 -1.8810 -1.8810 -1.8702 -1.8702 -1.8552 -1.8552 -1.8278 -1.8278 -1.7889 -1.7889 -1.7413 -1.7413 -1.6871 -1.6871 -1.6099 -1.6099 -1.4846 -1.4846 -1.4533 -1.4533 -1.3950 -1.3950 -1.2946 -1.2946 -1.2795 -1.2795 -1.2547 -1.2547 -1.2425 -1.2425 -1.2170 -1.2170 -1.1993 -1.1993 -1.1834 -1.1834 -1.1660 -1.1660 -1.1380 -1.1380 -1.1237 -1.1237 -1.1028 -1.1028 -1.0906 -1.0906 -1.0692 -1.0692 -1.0524 -1.0524 -1.0351 -1.0351 -1.0218 -1.0218 -0.9966 -0.9966 -0.9442 -0.9442 -0.9242 -0.9242 -0.8137 -0.8137 -0.3720 -0.3720 -0.2828 -0.2828 -0.1305 -0.1305 -0.0462 -0.0462 2.4009 2.4009 2.5700 2.5700 2.7878 2.7878 2.8930 2.8930 3.3956 3.3956 3.8166 3.8166 4.2693 4.2693 4.4053 4.4053 4.7128 4.7128 4.8012 4.8012 5.1548 5.1548 5.2433 5.2433 5.2905 5.2905 5.4944 5.4944 5.6054 5.6054 5.7981 5.7981 6.0611 6.0611 6.1695 6.1695 6.4319 6.4319 6.5629 6.5629 8.0837 8.0837 8.4451 8.4451 8.5319 8.5319 9.0555 9.0555 9.1669 9.1669 9.3313 9.3313 9.5712 9.5712 9.7317 9.7317 9.8598 9.8598 10.1368 10.1368 10.4498 10.4498 10.6169 10.6169 10.7511 10.7511 10.9405 10.9405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12176 PWs) bands (ev): -3.3747 -3.3747 -3.3746 -3.3746 -3.1366 -3.1366 -3.1366 -3.1366 -2.3220 -2.3220 -2.3220 -2.3220 -2.1569 -2.1569 -2.1568 -2.1568 -1.9556 -1.9556 -1.9556 -1.9556 -1.9151 -1.9151 -1.9151 -1.9151 -1.8866 -1.8866 -1.8866 -1.8866 -1.8679 -1.8679 -1.8679 -1.8679 -1.8319 -1.8319 -1.8319 -1.8319 -1.7734 -1.7734 -1.7733 -1.7733 -1.5481 -1.5481 -1.5481 -1.5481 -1.3464 -1.3464 -1.3464 -1.3464 -1.2927 -1.2927 -1.2926 -1.2926 -1.2790 -1.2790 -1.2790 -1.2790 -1.2039 -1.2039 -1.2039 -1.2039 -1.1760 -1.1760 -1.1760 -1.1760 -1.1368 -1.1368 -1.1368 -1.1368 -1.1024 -1.1024 -1.1023 -1.1023 -1.0606 -1.0606 -1.0606 -1.0606 -1.0295 -1.0295 -1.0294 -1.0294 -0.9888 -0.9888 -0.9887 -0.9887 -0.7623 -0.7623 -0.7623 -0.7623 -0.3235 -0.3235 -0.3235 -0.3235 -0.0905 -0.0905 -0.0905 -0.0905 1.9447 1.9447 1.9447 1.9447 2.7022 2.7022 2.7022 2.7022 3.1143 3.1143 3.1143 3.1143 3.7642 3.7642 3.7642 3.7642 5.0833 5.0833 5.0833 5.0833 5.5221 5.5221 5.5221 5.5221 6.2173 6.2173 6.2173 6.2173 6.3247 6.3247 6.3247 6.3247 6.9136 6.9136 6.9136 6.9136 7.3402 7.3402 7.3402 7.3402 7.7554 7.7554 7.7554 7.7554 8.5764 8.5764 8.5764 8.5764 9.3208 9.3208 9.3208 9.3208 9.6413 9.6413 9.6413 9.6413 10.1812 10.1812 10.1812 10.1812 10.2862 10.2862 10.2862 10.2862 10.9933 10.9933 10.9933 10.9933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2530 ( 12148 PWs) bands (ev): -3.3102 -3.3102 -3.3102 -3.3102 -3.1897 -3.1897 -3.1897 -3.1897 -2.2945 -2.2945 -2.2945 -2.2945 -2.2118 -2.2118 -2.2118 -2.2118 -1.9464 -1.9464 -1.9464 -1.9464 -1.9212 -1.9212 -1.9212 -1.9212 -1.8855 -1.8855 -1.8855 -1.8855 -1.8634 -1.8634 -1.8634 -1.8634 -1.8054 -1.8054 -1.8054 -1.8054 -1.7705 -1.7705 -1.7705 -1.7705 -1.5086 -1.5086 -1.5085 -1.5085 -1.4024 -1.4024 -1.4024 -1.4024 -1.2946 -1.2946 -1.2946 -1.2946 -1.2780 -1.2780 -1.2780 -1.2780 -1.2012 -1.2012 -1.2012 -1.2012 -1.1604 -1.1604 -1.1603 -1.1603 -1.1335 -1.1335 -1.1334 -1.1334 -1.1046 -1.1046 -1.1045 -1.1045 -1.0471 -1.0471 -1.0471 -1.0471 -1.0225 -1.0225 -1.0225 -1.0225 -0.9650 -0.9650 -0.9650 -0.9650 -0.8463 -0.8463 -0.8462 -0.8462 -0.3608 -0.3608 -0.3608 -0.3608 -0.2159 -0.2159 -0.2159 -0.2159 2.3400 2.3400 2.3400 2.3400 2.4933 2.4933 2.4933 2.4933 3.6215 3.6215 3.6215 3.6215 3.9692 3.9692 3.9692 3.9692 4.6925 4.6925 4.6925 4.6925 5.4429 5.4429 5.4429 5.4429 5.8276 5.8276 5.8276 5.8276 6.2682 6.2682 6.2682 6.2682 6.5627 6.5627 6.5627 6.5627 6.7712 6.7712 6.7712 6.7712 8.3930 8.3930 8.3930 8.3930 8.7966 8.7966 8.7966 8.7966 9.5134 9.5134 9.5134 9.5134 9.6243 9.6243 9.6243 9.6243 9.9830 9.9830 9.9830 9.9830 10.3212 10.3212 10.3212 10.3212 10.6375 10.6375 10.6375 10.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2614 0.0000 ( 12186 PWs) bands (ev): -3.3161 -3.3161 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6.5385 6.9946 6.9946 7.0104 7.0104 8.2013 8.2013 8.2192 8.2192 8.5751 8.5751 8.6298 8.6298 9.2209 9.2209 9.2388 9.2388 9.3470 9.3470 9.4070 9.4070 9.5599 9.5599 9.5874 9.5874 10.1413 10.1413 10.1852 10.1852 11.0063 11.0063 11.0123 11.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2614 0.2530 ( 12148 PWs) bands (ev): -3.2758 -3.2758 -3.2662 -3.2662 -3.2158 -3.2158 -3.2034 -3.2034 -2.3096 -2.3096 -2.2830 -2.2830 -2.2666 -2.2666 -2.1950 -2.1950 -1.9327 -1.9327 -1.9319 -1.9319 -1.9134 -1.9134 -1.9099 -1.9099 -1.8981 -1.8981 -1.8869 -1.8869 -1.8735 -1.8735 -1.8699 -1.8699 -1.7676 -1.7676 -1.7578 -1.7578 -1.7358 -1.7358 -1.6864 -1.6864 -1.5968 -1.5968 -1.5172 -1.5172 -1.4701 -1.4701 -1.4345 -1.4345 -1.2836 -1.2836 -1.2615 -1.2615 -1.2587 -1.2587 -1.2388 -1.2388 -1.2188 -1.2188 -1.1964 -1.1964 -1.1783 -1.1783 -1.1747 -1.1747 -1.1356 -1.1356 -1.1099 -1.1099 -1.0935 -1.0935 -1.0751 -1.0751 -1.0740 -1.0740 -1.0529 -1.0529 -1.0343 -1.0343 -1.0157 -1.0157 -0.9722 -0.9722 -0.9234 -0.9234 -0.8613 -0.8613 -0.8603 -0.8603 -0.5145 -0.5145 -0.4476 -0.4476 -0.3681 -0.3681 -0.3334 -0.3334 2.5174 2.5174 2.5357 2.5357 2.7591 2.7591 2.7940 2.7940 3.7763 3.7763 3.8954 3.8954 4.0623 4.0623 4.1087 4.1087 4.7561 4.7561 4.7592 4.7592 5.1875 5.1875 5.2595 5.2595 5.5835 5.5835 5.6099 5.6099 5.9124 5.9124 5.9273 5.9273 6.4188 6.4188 6.4201 6.4201 6.6387 6.6387 6.7277 6.7277 8.2588 8.2588 8.2671 8.2671 8.5266 8.5266 8.5411 8.5411 9.3286 9.3286 9.3315 9.3315 9.5316 9.5316 9.5801 9.5801 9.9498 9.9498 10.0529 10.0529 10.3841 10.3841 10.4439 10.4439 11.1933 11.1933 11.2184 11.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614-0.2530 ( 12127 PWs) bands (ev): -3.5436 -3.5436 -3.3113 -3.3113 -3.2653 -3.2653 -3.1633 -3.1633 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8.3504 8.4861 8.4861 8.6146 8.6146 8.9824 8.9824 9.0816 9.0816 9.3433 9.3433 9.4144 9.4144 9.7846 9.7846 10.1258 10.1258 10.4065 10.4065 10.6210 10.6210 10.7210 10.7210 10.9930 10.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.2530 ( 12166 PWs) bands (ev): -3.5449 -3.5449 -3.2724 -3.2724 -3.1836 -3.1836 -3.1540 -3.1540 -2.3286 -2.3286 -2.2782 -2.2782 -2.2561 -2.2561 -2.1596 -2.1596 -1.9500 -1.9500 -1.9399 -1.9399 -1.9324 -1.9324 -1.9146 -1.9146 -1.8941 -1.8941 -1.8901 -1.8901 -1.8708 -1.8708 -1.8550 -1.8550 -1.8471 -1.8471 -1.8314 -1.8314 -1.7523 -1.7523 -1.6964 -1.6964 -1.5759 -1.5759 -1.4432 -1.4432 -1.4027 -1.4027 -1.3898 -1.3898 -1.3077 -1.3077 -1.2953 -1.2953 -1.2684 -1.2684 -1.2488 -1.2488 -1.2174 -1.2174 -1.1971 -1.1971 -1.1706 -1.1706 -1.1542 -1.1542 -1.1434 -1.1434 -1.1193 -1.1193 -1.1007 -1.1007 -1.0940 -1.0940 -1.0597 -1.0597 -1.0478 -1.0478 -1.0285 -1.0285 -1.0148 -1.0148 -0.9995 -0.9995 -0.9574 -0.9574 -0.8328 -0.8328 -0.7516 -0.7516 -0.3906 -0.3906 -0.3313 -0.3313 -0.0174 -0.0174 0.0028 0.0028 2.1276 2.1276 2.1520 2.1520 2.7136 2.7136 3.0933 3.0933 3.3782 3.3782 3.6412 3.6412 4.1614 4.1614 4.2156 4.2156 4.6430 4.6430 4.7517 4.7517 5.0581 5.0581 5.2731 5.2731 5.3645 5.3645 5.4821 5.4821 5.9517 5.9517 6.0617 6.0617 6.3576 6.3576 6.4923 6.4923 6.6720 6.6720 6.8941 6.8941 8.1069 8.1069 8.2384 8.2384 8.7341 8.7341 8.8322 8.8322 9.0138 9.0138 9.1981 9.1981 9.5848 9.5848 9.7049 9.7049 9.9447 9.9447 10.1065 10.1065 10.6251 10.6251 10.6437 10.6437 10.9676 10.9676 11.0966 11.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614-0.0000 ( 12172 PWs) bands (ev): -3.5531 -3.5531 -3.3193 -3.3193 -3.1448 -3.1448 -3.1232 -3.1232 -2.3449 -2.3449 -2.2808 -2.2808 -2.2314 -2.2314 -2.1539 -2.1539 -1.9454 -1.9454 -1.9340 -1.9340 -1.9262 -1.9262 -1.9137 -1.9137 -1.8941 -1.8941 -1.8752 -1.8752 -1.8721 -1.8721 -1.8617 -1.8617 -1.8546 -1.8546 -1.8060 -1.8060 -1.7291 -1.7291 -1.6836 -1.6836 -1.6227 -1.6227 -1.4891 -1.4891 -1.4213 -1.4213 -1.3640 -1.3640 -1.3019 -1.3019 -1.2842 -1.2842 -1.2688 -1.2688 -1.2393 -1.2393 -1.2024 -1.2024 -1.1951 -1.1951 -1.1789 -1.1789 -1.1688 -1.1688 -1.1515 -1.1515 -1.1332 -1.1332 -1.1082 -1.1082 -1.0884 -1.0884 -1.0746 -1.0746 -1.0575 -1.0575 -1.0398 -1.0398 -1.0215 -1.0215 -0.9920 -0.9920 -0.9649 -0.9649 -0.8119 -0.8119 -0.7595 -0.7595 -0.3677 -0.3677 -0.2031 -0.2031 -0.1675 -0.1675 -0.0941 -0.0941 2.2775 2.2775 2.4954 2.4954 2.6253 2.6253 2.7342 2.7342 3.1373 3.1373 3.8861 3.8861 4.1153 4.1153 4.1239 4.1239 4.6633 4.6633 4.8642 4.8642 4.9958 4.9958 5.4858 5.4858 5.6552 5.6552 5.8910 5.8910 5.9343 5.9343 6.0643 6.0643 6.2075 6.2075 6.3114 6.3114 6.6957 6.6957 6.7819 6.7819 7.8699 7.8699 7.9652 7.9652 8.5808 8.5808 8.7884 8.7884 9.1885 9.1885 9.3518 9.3518 9.4553 9.4553 9.7435 9.7435 9.8856 9.8856 10.2610 10.2610 10.5414 10.5414 10.6289 10.6289 10.7544 10.7544 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2614-0.2530 ( 12156 PWs) bands (ev): -3.4502 -3.4502 -3.2670 -3.2670 -3.2335 -3.2335 -3.1765 -3.1765 -2.3226 -2.3226 -2.2852 -2.2852 -2.2614 -2.2614 -2.1906 -2.1906 -1.9402 -1.9402 -1.9342 -1.9342 -1.9204 -1.9204 -1.9145 -1.9145 -1.8964 -1.8964 -1.8810 -1.8810 -1.8702 -1.8702 -1.8552 -1.8552 -1.8278 -1.8278 -1.7889 -1.7889 -1.7413 -1.7413 -1.6871 -1.6871 -1.6099 -1.6099 -1.4846 -1.4846 -1.4533 -1.4533 -1.3950 -1.3950 -1.2946 -1.2946 -1.2795 -1.2795 -1.2547 -1.2547 -1.2425 -1.2425 -1.2170 -1.2170 -1.1993 -1.1993 -1.1834 -1.1834 -1.1660 -1.1660 -1.1380 -1.1380 -1.1237 -1.1237 -1.1028 -1.1028 -1.0906 -1.0906 -1.0692 -1.0692 -1.0524 -1.0524 -1.0351 -1.0351 -1.0218 -1.0218 -0.9966 -0.9966 -0.9442 -0.9442 -0.9242 -0.9242 -0.8137 -0.8137 -0.3720 -0.3720 -0.2827 -0.2827 -0.1305 -0.1305 -0.0462 -0.0462 2.4009 2.4009 2.5700 2.5700 2.7878 2.7878 2.8930 2.8930 3.3956 3.3956 3.8166 3.8166 4.2693 4.2693 4.4053 4.4053 4.7128 4.7128 4.8012 4.8012 5.1548 5.1548 5.2433 5.2433 5.2905 5.2905 5.4944 5.4944 5.6054 5.6054 5.7981 5.7981 6.0611 6.0611 6.1695 6.1695 6.4319 6.4319 6.5629 6.5629 8.0837 8.0837 8.4451 8.4451 8.5319 8.5319 9.0555 9.0555 9.1669 9.1669 9.3313 9.3313 9.5712 9.5712 9.7317 9.7317 9.8598 9.8598 10.1368 10.1368 10.4498 10.4498 10.6169 10.6169 10.7511 10.7511 10.9405 10.9405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2614-0.2530 ( 12156 PWs) bands (ev): -3.4502 -3.4502 -3.2670 -3.2670 -3.2335 -3.2335 -3.1765 -3.1765 -2.3227 -2.3227 -2.2852 -2.2852 -2.2614 -2.2614 -2.1906 -2.1906 -1.9402 -1.9402 -1.9342 -1.9342 -1.9204 -1.9204 -1.9145 -1.9145 -1.8964 -1.8964 -1.8810 -1.8810 -1.8702 -1.8702 -1.8552 -1.8552 -1.8278 -1.8278 -1.7889 -1.7889 -1.7413 -1.7413 -1.6871 -1.6871 -1.6099 -1.6099 -1.4846 -1.4846 -1.4533 -1.4533 -1.3950 -1.3950 -1.2946 -1.2946 -1.2795 -1.2795 -1.2547 -1.2547 -1.2425 -1.2425 -1.2170 -1.2170 -1.1993 -1.1993 -1.1834 -1.1834 -1.1660 -1.1660 -1.1380 -1.1380 -1.1237 -1.1237 -1.1028 -1.1028 -1.0906 -1.0906 -1.0692 -1.0692 -1.0524 -1.0524 -1.0351 -1.0351 -1.0218 -1.0218 -0.9966 -0.9966 -0.9442 -0.9442 -0.9242 -0.9242 -0.8137 -0.8137 -0.3720 -0.3720 -0.2827 -0.2827 -0.1305 -0.1305 -0.0462 -0.0462 2.4009 2.4009 2.5700 2.5700 2.7878 2.7878 2.8930 2.8930 3.3956 3.3956 3.8166 3.8166 4.2693 4.2693 4.4053 4.4053 4.7128 4.7128 4.8012 4.8012 5.1548 5.1548 5.2433 5.2433 5.2905 5.2905 5.4944 5.4944 5.6054 5.6054 5.7981 5.7981 6.0611 6.0611 6.1695 6.1695 6.4319 6.4319 6.5629 6.5629 8.0837 8.0837 8.4451 8.4451 8.5319 8.5319 9.0555 9.0555 9.1669 9.1669 9.3313 9.3313 9.5712 9.5712 9.7317 9.7317 9.8598 9.8598 10.1368 10.1368 10.4498 10.4498 10.6169 10.6169 10.7511 10.7511 10.9405 10.9405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.2614 0.2530 ( 12156 PWs) bands (ev): -3.4502 -3.4502 -3.2670 -3.2670 -3.2335 -3.2335 -3.1765 -3.1765 -2.3227 -2.3227 -2.2852 -2.2852 -2.2614 -2.2614 -2.1906 -2.1906 -1.9402 -1.9402 -1.9342 -1.9342 -1.9204 -1.9204 -1.9145 -1.9145 -1.8964 -1.8964 -1.8810 -1.8810 -1.8702 -1.8702 -1.8553 -1.8553 -1.8278 -1.8278 -1.7889 -1.7889 -1.7413 -1.7413 -1.6871 -1.6871 -1.6099 -1.6099 -1.4846 -1.4846 -1.4533 -1.4533 -1.3950 -1.3950 -1.2946 -1.2946 -1.2795 -1.2795 -1.2547 -1.2547 -1.2425 -1.2425 -1.2170 -1.2170 -1.1993 -1.1993 -1.1834 -1.1834 -1.1660 -1.1660 -1.1380 -1.1380 -1.1237 -1.1237 -1.1028 -1.1028 -1.0906 -1.0906 -1.0692 -1.0692 -1.0524 -1.0524 -1.0351 -1.0351 -1.0219 -1.0219 -0.9966 -0.9966 -0.9442 -0.9442 -0.9242 -0.9242 -0.8137 -0.8137 -0.3720 -0.3720 -0.2828 -0.2828 -0.1305 -0.1305 -0.0462 -0.0462 2.4009 2.4009 2.5700 2.5700 2.7878 2.7878 2.8930 2.8930 3.3956 3.3956 3.8166 3.8166 4.2693 4.2693 4.4053 4.4053 4.7128 4.7128 4.8012 4.8012 5.1548 5.1548 5.2433 5.2433 5.2905 5.2905 5.4944 5.4944 5.6054 5.6054 5.7981 5.7981 6.0611 6.0611 6.1695 6.1695 6.4319 6.4319 6.5629 6.5629 8.0837 8.0837 8.4451 8.4451 8.5319 8.5319 9.0555 9.0555 9.1669 9.1669 9.3313 9.3313 9.5712 9.5712 9.7317 9.7317 9.8598 9.8598 10.1368 10.1368 10.4498 10.4498 10.6169 10.6169 10.7511 10.7511 10.9405 10.9405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2614-0.2530 ( 12148 PWs) bands (ev): -3.2758 -3.2758 -3.2662 -3.2662 -3.2158 -3.2158 -3.2034 -3.2034 -2.3096 -2.3096 -2.2830 -2.2830 -2.2666 -2.2666 -2.1950 -2.1950 -1.9327 -1.9327 -1.9319 -1.9319 -1.9134 -1.9134 -1.9099 -1.9099 -1.8980 -1.8980 -1.8869 -1.8869 -1.8735 -1.8735 -1.8699 -1.8699 -1.7676 -1.7676 -1.7578 -1.7578 -1.7358 -1.7358 -1.6864 -1.6864 -1.5968 -1.5968 -1.5172 -1.5172 -1.4701 -1.4701 -1.4345 -1.4345 -1.2836 -1.2836 -1.2615 -1.2615 -1.2587 -1.2587 -1.2388 -1.2388 -1.2188 -1.2188 -1.1964 -1.1964 -1.1783 -1.1783 -1.1747 -1.1747 -1.1356 -1.1356 -1.1099 -1.1099 -1.0935 -1.0935 -1.0751 -1.0751 -1.0740 -1.0740 -1.0529 -1.0529 -1.0343 -1.0343 -1.0157 -1.0157 -0.9722 -0.9722 -0.9234 -0.9234 -0.8613 -0.8613 -0.8603 -0.8603 -0.5145 -0.5145 -0.4476 -0.4476 -0.3681 -0.3681 -0.3334 -0.3334 2.5174 2.5174 2.5357 2.5357 2.7591 2.7591 2.7940 2.7940 3.7763 3.7763 3.8954 3.8954 4.0623 4.0623 4.1088 4.1088 4.7562 4.7562 4.7592 4.7592 5.1875 5.1875 5.2594 5.2594 5.5835 5.5835 5.6099 5.6099 5.9124 5.9124 5.9273 5.9273 6.4188 6.4188 6.4201 6.4201 6.6387 6.6387 6.7277 6.7277 8.2588 8.2588 8.2671 8.2671 8.5266 8.5266 8.5411 8.5411 9.3286 9.3286 9.3315 9.3315 9.5316 9.5316 9.5801 9.5801 9.9499 9.9499 10.0529 10.0529 10.3841 10.3841 10.4439 10.4439 11.1933 11.1933 11.2184 11.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4470 ev ! total energy = -962.20680835 Ry Harris-Foulkes estimate = -962.20680835 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.92935734 Ry hartree contribution = 260.71599207 Ry xc contribution = -281.11851235 Ry ewald contribution = -613.87492995 Ry smearing contrib. (-TS) = -0.00000077 Ry convergence has been achieved in 11 iterations Writing output data file CdSb.save init_run : 7.75s CPU 8.10s WALL ( 1 calls) electrons : 275.90s CPU 282.67s WALL ( 1 calls) Called by init_run: wfcinit : 6.47s CPU 6.55s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 237.80s CPU 239.61s WALL ( 12 calls) sum_band : 33.04s CPU 35.61s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.38s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.33s CPU 0.34s WALL ( 12 calls) newd : 4.58s CPU 7.17s WALL ( 12 calls) mix_rho : 0.21s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.33s WALL ( 475 calls) cegterg : 231.13s CPU 232.77s WALL ( 228 calls) Called by sum_band: sum_band:bec : 4.59s CPU 4.59s WALL ( 228 calls) addusdens : 3.52s CPU 5.84s WALL ( 12 calls) Called by *egterg: h_psi : 125.90s CPU 127.44s WALL ( 1048 calls) s_psi : 21.88s CPU 21.82s WALL ( 1048 calls) g_psi : 0.17s CPU 0.17s WALL ( 801 calls) cdiaghg : 63.03s CPU 63.26s WALL ( 1010 calls) cegterg:over : 11.10s CPU 11.11s WALL ( 801 calls) cegterg:upda : 6.68s CPU 6.62s WALL ( 801 calls) cegterg:last : 2.42s CPU 2.35s WALL ( 228 calls) cdiaghg:chol : 2.85s CPU 2.97s WALL ( 1010 calls) cdiaghg:inve : 2.70s CPU 2.63s WALL ( 1010 calls) cdiaghg:para : 4.97s CPU 5.15s WALL ( 2020 calls) Called by h_psi: h_psi:vloc : 93.38s CPU 94.95s WALL ( 1048 calls) h_psi:vnl : 32.34s CPU 32.29s WALL ( 1048 calls) add_vuspsi : 16.41s CPU 16.49s WALL ( 1048 calls) General routines calbec : 21.17s CPU 21.09s WALL ( 1276 calls) fft : 1.03s CPU 1.06s WALL ( 366 calls) ffts : 0.05s CPU 0.06s WALL ( 96 calls) fftw : 102.62s CPU 104.20s WALL ( 525260 calls) interpolate : 0.28s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 77.21s CPU 78.72s WALL ( 525722 calls) PWSCF : 4m55.27s CPU 5m 5.78s WALL This run was terminated on: 6:10:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=