Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:17:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 band group 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 107 27 7 10729 1381 201 Max 108 28 8 10742 1410 212 Sum 7773 1995 559 772993 100493 14903 bravais-lattice index = 14 lattice parameter (alat) = 9.5178 a.u. unit-cell volume = 2834.0056 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 41.0000 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)= 9.517794 celldm(2)= 1.686137 celldm(3)= 1.949390 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 1.686137 0.000000 ) a(3) = ( 0.000000 0.000000 1.949390 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.593071 -0.000000 ) b(3) = ( 0.000000 0.000000 0.512981 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cd 12.00 112.41100 Cd( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 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 inv. 180 deg rotation - cart. axis [1,0,0] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1709936), wk = 0.0370370 k( 3) = ( 0.0000000 0.1976905 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1976905 0.1709936), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1709936), wk = 0.0740741 k( 7) = ( 0.1666667 0.1976905 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1976905 0.1709936), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1709936), wk = 0.0740741 k( 11) = ( 0.3333333 0.1976905 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1976905 0.1709936), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1709936), wk = 0.0370370 k( 15) = ( -0.5000000 0.1976905 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1976905 0.1709936), wk = 0.0370370 k( 17) = ( 0.0000000 0.1976905 -0.1709936), wk = 0.0370370 k( 18) = ( -0.1666667 0.1976905 -0.1709936), wk = 0.0740741 k( 19) = ( -0.3333333 0.1976905 -0.1709936), wk = 0.0740741 k( 20) = ( 0.5000000 0.1976905 -0.1709936), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 772993 G-vectors FFT dimensions: ( 80, 135, 150) Smooth grid: 100493 G-vectors FFT dimensions: ( 40, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 354, 120) NL pseudopotentials 1.11 Mb ( 177, 410) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.08 Mb ( 10736) G-vector shells 0.04 Mb ( 5307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 354, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.50 Mb ( 410, 2, 120) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 99.88052, renormalised to 100.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 3.5 total cpu time spent up to now is 56.4 secs total energy = -641.43522666 Ry Harris-Foulkes estimate = -641.69832175 Ry estimated scf accuracy < 0.40400678 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 5.8 total cpu time spent up to now is 81.8 secs total energy = -641.35370694 Ry Harris-Foulkes estimate = -641.79759803 Ry estimated scf accuracy < 1.11477694 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 5.7 total cpu time spent up to now is 104.4 secs total energy = -641.58416468 Ry Harris-Foulkes estimate = -641.62758720 Ry estimated scf accuracy < 0.12414623 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.0 total cpu time spent up to now is 122.9 secs total energy = -641.60473562 Ry Harris-Foulkes estimate = -641.60641839 Ry estimated scf accuracy < 0.00520121 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 8.2 total cpu time spent up to now is 154.7 secs total energy = -641.60612655 Ry Harris-Foulkes estimate = -641.60645037 Ry estimated scf accuracy < 0.00078978 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 174.6 secs total energy = -641.60628575 Ry Harris-Foulkes estimate = -641.60633097 Ry estimated scf accuracy < 0.00012175 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 196.9 secs total energy = -641.60631669 Ry Harris-Foulkes estimate = -641.60631884 Ry estimated scf accuracy < 0.00000652 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 3.7 total cpu time spent up to now is 222.9 secs total energy = -641.60631937 Ry Harris-Foulkes estimate = -641.60631974 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 245.3 secs total energy = -641.60631964 Ry Harris-Foulkes estimate = -641.60631967 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 3.6 total cpu time spent up to now is 269.4 secs total energy = -641.60631968 Ry Harris-Foulkes estimate = -641.60631971 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 290.7 secs total energy = -641.60631970 Ry Harris-Foulkes estimate = -641.60631970 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 314.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12571 PWs) bands (ev): -25.1775 -25.1775 -25.1742 -25.1742 -24.6320 -24.6320 -24.6313 -24.6313 -21.5221 -21.5221 -21.5013 -21.5013 -8.8864 -8.8864 -8.8716 -8.8716 -8.6523 -8.6523 -8.6184 -8.6184 -8.5941 -8.5941 -8.5625 -8.5625 -8.3658 -8.3658 -8.3457 -8.3457 -8.2785 -8.2785 -8.1965 -8.1965 -8.1144 -8.1144 -8.0873 -8.0873 -8.0791 -8.0791 -8.0438 -8.0438 -6.3957 -6.3957 -6.2623 -6.2623 -6.1821 -6.1821 -6.0981 -6.0981 -2.9294 -2.9294 -2.8387 -2.8387 -2.7786 -2.7786 -2.7148 -2.7148 -2.6041 -2.6041 -2.3455 -2.3455 -2.3204 -2.3204 -2.1716 -2.1716 -2.0287 -2.0287 -2.0102 -2.0102 -2.0073 -2.0073 -1.6476 -1.6476 -1.4408 -1.4408 -1.2993 -1.2993 2.4922 2.4922 3.1485 3.1485 4.0099 4.0099 4.3080 4.3080 4.7571 4.7571 4.9893 4.9893 5.0596 5.0596 5.1476 5.1476 5.4228 5.4228 5.5621 5.5621 6.0398 6.0398 6.1805 6.1805 6.3158 6.3158 7.2272 7.2272 7.4600 7.4600 7.9569 7.9569 8.1154 8.1154 8.3280 8.3280 8.6022 8.6022 8.6712 8.6712 8.7720 8.7720 8.8289 8.8289 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 0.9940 0.9940 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1710 ( 12564 PWs) bands (ev): -25.1775 -25.1775 -25.1742 -25.1742 -24.6320 -24.6320 -24.6313 -24.6313 -21.5221 -21.5221 -21.5013 -21.5013 -8.8867 -8.8864 -8.8716 -8.8716 -8.6530 -8.6522 -8.6189 -8.6188 -8.5939 -8.5934 -8.5628 -8.5626 -8.3706 -8.3642 -8.3423 -8.3377 -8.2813 -8.2768 -8.1986 -8.1983 -8.1092 -8.1090 -8.0905 -8.0898 -8.0799 -8.0716 -8.0526 -8.0479 -6.3959 -6.3949 -6.2648 -6.2646 -6.1824 -6.1822 -6.0985 -6.0982 -2.9212 -2.9187 -2.8520 -2.8510 -2.7771 -2.7770 -2.7144 -2.7129 -2.5549 -2.5449 -2.3515 -2.3507 -2.3420 -2.3388 -2.1717 -2.1685 -2.0297 -2.0297 -2.0107 -2.0105 -2.0078 -2.0078 -1.7006 -1.7000 -1.4394 -1.4247 -1.3039 -1.2900 2.5279 2.5299 3.3524 3.3559 4.0027 4.0208 4.1704 4.2025 4.8342 4.8639 4.9271 4.9344 4.9686 4.9798 5.0996 5.1389 5.1765 5.2194 5.3518 5.3555 5.7484 5.8020 6.1488 6.1593 6.7423 6.7662 7.4360 7.4584 7.7198 7.7459 8.0335 8.0364 8.2364 8.2388 8.3804 8.3982 8.6383 8.6398 8.8021 8.8234 8.8339 8.8433 9.0023 9.0092 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 0.9994 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1977-0.0000 ( 12545 PWs) bands (ev): -25.1766 -25.1766 -25.1750 -25.1750 -24.6318 -24.6318 -24.6315 -24.6315 -21.5169 -21.5169 -21.5065 -21.5065 -8.8818 -8.8818 -8.8744 -8.8744 -8.6433 -8.6433 -8.6263 -8.6263 -8.5879 -8.5879 -8.5721 -8.5721 -8.3604 -8.3604 -8.3504 -8.3504 -8.2579 -8.2579 -8.2173 -8.2173 -8.1081 -8.1081 -8.0927 -8.0927 -8.0698 -8.0698 -8.0517 -8.0517 -6.3446 -6.3446 -6.2585 -6.2584 -6.2004 -6.2004 -6.1517 -6.1516 -2.9097 -2.9097 -2.8661 -2.8661 -2.7652 -2.7652 -2.7427 -2.7427 -2.4747 -2.4747 -2.3716 -2.3715 -2.2746 -2.2746 -2.1876 -2.1876 -2.0251 -2.0251 -2.0185 -2.0185 -1.9569 -1.9569 -1.7543 -1.7543 -1.4373 -1.4373 -1.3863 -1.3862 2.6591 2.6591 2.9312 2.9312 4.1497 4.1497 4.5290 4.5290 4.8377 4.8377 5.0040 5.0040 5.0810 5.0810 5.1742 5.1742 5.3218 5.3218 5.5088 5.5088 5.6423 5.6423 5.9116 5.9116 6.8583 6.8583 7.0120 7.0121 7.4943 7.4943 7.8040 7.8040 8.4282 8.4282 8.4634 8.4634 8.7365 8.7365 8.8063 8.8063 8.9815 8.9815 8.9952 8.9952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1977 0.1710 ( 12578 PWs) bands (ev): -25.1766 -25.1766 -25.1750 -25.1750 -24.6318 -24.6318 -24.6315 -24.6315 -21.5169 -21.5169 -21.5065 -21.5065 -8.8820 -8.8818 -8.8745 -8.8745 -8.6439 -8.6433 -8.6268 -8.6266 -8.5877 -8.5873 -8.5720 -8.5720 -8.3622 -8.3584 -8.3471 -8.3460 -8.2598 -8.2561 -8.2176 -8.2169 -8.1106 -8.1085 -8.0998 -8.0969 -8.0694 -8.0613 -8.0525 -8.0523 -6.3452 -6.3443 -6.2605 -6.2600 -6.2008 -6.2005 -6.1514 -6.1513 -2.9074 -2.9058 -2.8738 -2.8724 -2.7644 -2.7641 -2.7405 -2.7391 -2.4533 -2.4373 -2.3771 -2.3743 -2.2813 -2.2717 -2.1877 -2.1835 -2.0256 -2.0256 -2.0180 -2.0180 -1.9518 -1.9495 -1.7584 -1.7550 -1.4672 -1.4513 -1.4197 -1.3989 2.7061 2.7066 3.0617 3.0634 4.1548 4.1601 4.4211 4.4403 4.6375 4.6415 4.9092 4.9098 5.0141 5.0218 5.1852 5.1889 5.3543 5.3551 5.4535 5.4814 5.6742 5.7041 5.9231 5.9310 7.0641 7.0759 7.1589 7.2008 7.5222 7.5293 7.8812 7.8846 8.3095 8.3181 8.3839 8.4226 8.7068 8.7367 8.7484 8.7516 8.9597 8.9618 9.0494 9.0716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 12545 PWs) bands (ev): -25.1771 -25.1771 -25.1740 -25.1740 -24.6318 -24.6318 -24.6314 -24.6314 -21.5211 -21.5211 -21.5003 -21.5003 -8.8897 -8.8885 -8.8739 -8.8701 -8.6610 -8.6510 -8.6269 -8.6264 -8.5965 -8.5934 -8.5697 -8.5658 -8.3594 -8.3546 -8.3541 -8.3417 -8.2788 -8.2777 -8.2086 -8.2065 -8.1158 -8.1094 -8.0938 -8.0932 -8.0768 -8.0768 -8.0464 -8.0438 -6.3842 -6.3839 -6.2865 -6.2859 -6.2004 -6.1997 -6.1105 -6.1104 -2.9552 -2.9325 -2.8404 -2.8261 -2.7587 -2.7558 -2.7226 -2.7082 -2.5710 -2.4876 -2.4234 -2.3575 -2.2351 -2.1931 -2.1776 -2.1712 -2.0383 -2.0215 -2.0072 -2.0030 -1.9996 -1.9935 -1.6070 -1.5697 -1.4207 -1.4097 -1.3372 -1.3261 2.3775 2.3781 3.1775 3.1949 3.9573 4.0493 4.0559 4.1018 4.5573 4.6949 4.7755 4.8412 4.8661 4.9879 5.0190 5.0957 5.1157 5.2190 5.3466 5.4184 5.6074 5.6880 5.9508 5.9927 7.0061 7.0632 7.6335 7.6428 7.9130 7.9376 8.1470 8.1755 8.2319 8.2699 8.3777 8.4111 8.5887 8.7058 8.7751 8.7807 8.9372 8.9636 9.0188 9.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1710 ( 12584 PWs) bands (ev): -25.1771 -25.1771 -25.1740 -25.1740 -24.6318 -24.6318 -24.6314 -24.6314 -21.5211 -21.5211 -21.5003 -21.5003 -8.8898 -8.8886 -8.8740 -8.8701 -8.6614 -8.6508 -8.6271 -8.6268 -8.5958 -8.5929 -8.5698 -8.5659 -8.3611 -8.3553 -8.3503 -8.3399 -8.2814 -8.2762 -8.2092 -8.2054 -8.1090 -8.1071 -8.0987 -8.0948 -8.0763 -8.0716 -8.0516 -8.0489 -6.3841 -6.3832 -6.2882 -6.2876 -6.2007 -6.2000 -6.1111 -6.1107 -2.9511 -2.9340 -2.8388 -2.8320 -2.7605 -2.7543 -2.7219 -2.7081 -2.5448 -2.4749 -2.4011 -2.3468 -2.2412 -2.1981 -2.1839 -2.1693 -2.0376 -2.0216 -2.0077 -2.0030 -1.9989 -1.9929 -1.6518 -1.6215 -1.4197 -1.4007 -1.3375 -1.3203 2.4136 2.4145 3.2821 3.3080 3.9457 4.0182 4.0681 4.1892 4.4244 4.5926 4.7021 4.7350 4.9215 4.9418 5.0504 5.0807 5.1741 5.2488 5.2999 5.3296 5.4746 5.6082 5.7611 5.9442 7.1442 7.1984 7.6140 7.6313 8.1104 8.1352 8.1831 8.2040 8.2734 8.3132 8.4179 8.4830 8.6685 8.6796 8.9303 8.9604 9.0297 9.0536 9.1319 9.1544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1977-0.0000 ( 12575 PWs) bands (ev): -25.1763 -25.1763 -25.1748 -25.1748 -24.6317 -24.6317 -24.6315 -24.6315 -21.5159 -21.5159 -21.5055 -21.5055 -8.8853 -8.8850 -8.8760 -8.8732 -8.6538 -8.6459 -8.6360 -8.6328 -8.5892 -8.5876 -8.5749 -8.5727 -8.3617 -8.3579 -8.3478 -8.3429 -8.2606 -8.2592 -8.2245 -8.2244 -8.1115 -8.1068 -8.0977 -8.0974 -8.0697 -8.0659 -8.0540 -8.0501 -6.3391 -6.3383 -6.2667 -6.2640 -6.2273 -6.2232 -6.1670 -6.1656 -2.9477 -2.9350 -2.8401 -2.8310 -2.7662 -2.7627 -2.7198 -2.7144 -2.5416 -2.4982 -2.3261 -2.2967 -2.2294 -2.2015 -2.1845 -2.1763 -2.0359 -2.0322 -2.0001 -2.0000 -1.9338 -1.9266 -1.7166 -1.6939 -1.4368 -1.4142 -1.3719 -1.3555 2.5521 2.5604 2.8991 2.9217 4.1366 4.1821 4.2327 4.2875 4.5256 4.5851 4.6496 4.7058 5.0107 5.0561 5.0834 5.0862 5.1941 5.2018 5.3903 5.4494 5.5023 5.5359 5.7189 5.7476 7.4591 7.5237 7.6496 7.6997 7.8399 7.8625 7.9571 7.9625 8.3312 8.3575 8.3991 8.4172 8.4575 8.4772 8.7756 8.8070 9.0979 9.1132 9.1392 9.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1977 0.1710 ( 12563 PWs) bands (ev): -25.1763 -25.1763 -25.1748 -25.1748 -24.6317 -24.6317 -24.6315 -24.6315 -21.5159 -21.5159 -21.5055 -21.5055 -8.8853 -8.8851 -8.8761 -8.8733 -8.6540 -8.6458 -8.6360 -8.6329 -8.5886 -8.5873 -8.5748 -8.5726 -8.3616 -8.3568 -8.3480 -8.3416 -8.2631 -8.2571 -8.2253 -8.2205 -8.1104 -8.1082 -8.1042 -8.0996 -8.0681 -8.0614 -8.0554 -8.0509 -6.3394 -6.3383 -6.2678 -6.2651 -6.2277 -6.2235 -6.1669 -6.1655 -2.9470 -2.9375 -2.8387 -2.8341 -2.7646 -2.7624 -2.7199 -2.7140 -2.5304 -2.4975 -2.3024 -2.2869 -2.2327 -2.2047 -2.1844 -2.1754 -2.0359 -2.0321 -2.0003 -1.9998 -1.9245 -1.9160 -1.7159 -1.6982 -1.4590 -1.4314 -1.3944 -1.3711 2.5869 2.5965 2.9643 2.9908 4.0862 4.1182 4.2479 4.2948 4.4717 4.4807 4.7612 4.7941 4.8161 4.8628 5.0397 5.1296 5.2019 5.2449 5.3833 5.4439 5.5367 5.5884 5.7135 5.7741 7.4680 7.5279 7.7367 7.7833 7.8405 7.8631 7.9813 8.0010 8.2183 8.2622 8.3426 8.3661 8.5698 8.6118 8.7914 8.8203 9.0025 9.0405 9.2390 9.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 12568 PWs) bands (ev): -25.1764 -25.1764 -25.1737 -25.1737 -24.6316 -24.6316 -24.6314 -24.6314 -21.5190 -21.5190 -21.4985 -21.4985 -8.8970 -8.8957 -8.8736 -8.8699 -8.6783 -8.6716 -8.6336 -8.6310 -8.5952 -8.5904 -8.5768 -8.5741 -8.3704 -8.3591 -8.3363 -8.3289 -8.2778 -8.2775 -8.2310 -8.2294 -8.1115 -8.1073 -8.1061 -8.1040 -8.0756 -8.0738 -8.0465 -8.0444 -6.3650 -6.3614 -6.3413 -6.3393 -6.2348 -6.2346 -6.1178 -6.1175 -2.9393 -2.9351 -2.8776 -2.8548 -2.7959 -2.7505 -2.6976 -2.6920 -2.5099 -2.4485 -2.3311 -2.2595 -2.1947 -2.1932 -2.1288 -2.1173 -2.0126 -2.0049 -1.9958 -1.9921 -1.8770 -1.8496 -1.4653 -1.4636 -1.4513 -1.4219 -1.3376 -1.3262 1.9969 2.0048 2.7811 2.8087 3.9105 3.9128 4.1173 4.2604 4.3835 4.4480 4.6654 4.7217 4.8242 4.8471 4.9157 5.0021 5.0650 5.0656 5.2583 5.2712 5.3877 5.4330 5.6788 5.6933 7.3973 7.4377 7.6586 7.6635 8.0650 8.0901 8.2280 8.2373 8.3619 8.3630 8.5611 8.5674 8.6478 8.6614 8.7989 8.8339 8.8595 8.8751 9.2284 9.2335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1710 ( 12581 PWs) bands (ev): -25.1764 -25.1764 -25.1737 -25.1737 -24.6316 -24.6316 -24.6315 -24.6315 -21.5190 -21.5190 -21.4985 -21.4985 -8.8970 -8.8957 -8.8737 -8.8698 -8.6784 -8.6714 -8.6336 -8.6307 -8.5944 -8.5901 -8.5769 -8.5740 -8.3686 -8.3556 -8.3414 -8.3344 -8.2810 -8.2756 -8.2267 -8.2229 -8.1183 -8.1145 -8.1019 -8.0971 -8.0774 -8.0650 -8.0554 -8.0451 -6.3648 -6.3609 -6.3421 -6.3400 -6.2352 -6.2350 -6.1185 -6.1179 -2.9401 -2.9369 -2.8743 -2.8558 -2.7941 -2.7494 -2.6978 -2.6925 -2.5104 -2.4508 -2.3180 -2.2532 -2.1937 -2.1907 -2.1295 -2.1171 -2.0129 -2.0056 -1.9962 -1.9922 -1.8657 -1.8356 -1.4957 -1.4844 -1.4503 -1.4173 -1.3423 -1.3290 1.9846 1.9922 2.8156 2.8462 3.9264 3.9372 4.0587 4.1479 4.4318 4.5365 4.6590 4.7186 4.8952 4.9202 4.9644 4.9838 5.0861 5.1655 5.1905 5.2458 5.3674 5.4254 5.5557 5.6407 7.3028 7.3611 7.4262 7.4924 7.8335 7.8671 8.2800 8.3060 8.3845 8.3995 8.4226 8.4497 8.7444 8.7941 8.9408 9.0007 9.2749 9.2884 9.4836 9.5192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1977-0.0000 ( 12548 PWs) bands (ev): -25.1757 -25.1757 -25.1744 -25.1744 -24.6316 -24.6316 -24.6315 -24.6315 -21.5139 -21.5139 -21.5037 -21.5037 -8.8908 -8.8905 -8.8783 -8.8753 -8.6696 -8.6666 -8.6470 -8.6442 -8.5868 -8.5866 -8.5795 -8.5771 -8.3617 -8.3548 -8.3386 -8.3362 -8.2639 -8.2636 -8.2396 -8.2388 -8.1134 -8.1111 -8.1059 -8.1042 -8.0670 -8.0653 -8.0525 -8.0505 -6.3430 -6.3420 -6.2917 -6.2874 -6.2649 -6.2595 -6.1748 -6.1739 -2.9405 -2.9387 -2.8636 -2.8492 -2.7837 -2.7461 -2.7230 -2.7093 -2.4869 -2.4566 -2.3116 -2.2781 -2.1789 -2.1766 -2.1439 -2.1416 -2.0122 -2.0085 -1.9944 -1.9921 -1.7717 -1.7709 -1.5804 -1.5741 -1.4300 -1.4149 -1.3303 -1.3229 2.1820 2.1924 2.5625 2.5825 4.0447 4.0554 4.1484 4.2651 4.3616 4.4092 4.5581 4.6152 4.8924 4.8996 4.9519 4.9971 5.1000 5.1046 5.2426 5.2631 5.3492 5.3670 5.4966 5.4996 7.4636 7.4800 7.8928 7.9043 8.2161 8.2260 8.2651 8.2665 8.3812 8.3927 8.5418 8.5624 8.6008 8.6070 8.7710 8.8026 9.2007 9.2092 9.3308 9.3465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1977 0.1710 ( 12543 PWs) bands (ev): -25.1757 -25.1757 -25.1744 -25.1744 -24.6315 -24.6315 -24.6315 -24.6315 -21.5139 -21.5139 -21.5037 -21.5037 -8.8907 -8.8904 -8.8783 -8.8753 -8.6695 -8.6663 -8.6467 -8.6439 -8.5863 -8.5862 -8.5793 -8.5769 -8.3617 -8.3549 -8.3422 -8.3385 -8.2671 -8.2608 -8.2378 -8.2327 -8.1154 -8.1119 -8.1064 -8.1035 -8.0668 -8.0612 -8.0572 -8.0509 -6.3435 -6.3424 -6.2914 -6.2872 -6.2656 -6.2603 -6.1751 -6.1740 -2.9410 -2.9399 -2.8614 -2.8495 -2.7827 -2.7456 -2.7237 -2.7093 -2.4863 -2.4573 -2.3047 -2.2742 -2.1774 -2.1753 -2.1449 -2.1432 -2.0121 -2.0083 -1.9948 -1.9922 -1.7607 -1.7564 -1.5791 -1.5732 -1.4448 -1.4224 -1.3425 -1.3311 2.1698 2.1800 2.5682 2.5888 3.9861 4.0314 4.0840 4.1724 4.4270 4.5015 4.6668 4.7211 4.8301 4.8779 4.9321 5.0061 5.1246 5.1818 5.2515 5.2916 5.3997 5.4531 5.5245 5.5501 7.3240 7.3400 7.5220 7.5533 7.9224 7.9426 8.2409 8.2484 8.3139 8.3206 8.4877 8.5086 8.7197 8.7582 8.8374 8.9041 9.2082 9.2216 9.5350 9.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12564 PWs) bands (ev): -25.1761 -25.1761 -25.1736 -25.1736 -24.6317 -24.6317 -24.6312 -24.6312 -21.5180 -21.5180 -21.4976 -21.4976 -8.9004 -8.9004 -8.8714 -8.8714 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-2.3985 -2.3985 -2.3302 -2.3301 -2.1741 -2.1741 -2.1294 -2.1293 -1.9989 -1.9988 -1.9937 -1.9937 -1.5977 -1.5977 -1.5252 -1.5252 -1.4170 -1.4170 -1.3387 -1.3387 1.9495 1.9495 2.3018 2.3018 4.1507 4.1507 4.3740 4.3740 4.4940 4.4940 4.5967 4.5967 4.6584 4.6584 4.8580 4.8580 4.9821 4.9821 5.0932 5.0932 5.3524 5.3524 5.4259 5.4259 7.4357 7.4357 7.9531 7.9531 8.2268 8.2268 8.2749 8.2749 8.3408 8.3408 8.4295 8.4295 8.8911 8.8911 8.9860 8.9860 9.1087 9.1087 9.3293 9.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.9125 1.9127 2.3142 2.3160 3.9646 3.9723 4.3337 4.3556 4.4640 4.4991 4.6280 4.6502 4.8421 4.8785 4.9540 4.9544 5.0666 5.0801 5.1460 5.1606 5.3297 5.3919 5.4639 5.5046 7.2040 7.2143 7.4590 7.4600 7.9724 7.9948 8.1049 8.1202 8.3169 8.3193 8.4057 8.4190 8.7961 8.8079 9.0693 9.0783 9.1500 9.1515 9.7626 9.7638 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 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5.9310 7.0641 7.0759 7.1589 7.2008 7.5222 7.5293 7.8812 7.8846 8.3095 8.3181 8.3839 8.4226 8.7068 8.7367 8.7484 8.7516 8.9597 8.9618 9.0494 9.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1977-0.1710 ( 12563 PWs) bands (ev): -25.1763 -25.1763 -25.1748 -25.1748 -24.6317 -24.6317 -24.6315 -24.6315 -21.5159 -21.5159 -21.5055 -21.5055 -8.8853 -8.8851 -8.8761 -8.8733 -8.6540 -8.6458 -8.6360 -8.6329 -8.5886 -8.5873 -8.5748 -8.5726 -8.3616 -8.3568 -8.3480 -8.3416 -8.2631 -8.2571 -8.2253 -8.2205 -8.1103 -8.1082 -8.1042 -8.0996 -8.0680 -8.0614 -8.0554 -8.0509 -6.3394 -6.3383 -6.2679 -6.2651 -6.2277 -6.2235 -6.1669 -6.1655 -2.9470 -2.9375 -2.8387 -2.8341 -2.7646 -2.7624 -2.7199 -2.7140 -2.5304 -2.4975 -2.3024 -2.2869 -2.2327 -2.2047 -2.1844 -2.1753 -2.0359 -2.0321 -2.0003 -1.9998 -1.9245 -1.9160 -1.7159 -1.6982 -1.4590 -1.4314 -1.3944 -1.3711 2.5869 2.5965 2.9643 2.9908 4.0862 4.1182 4.2479 4.2948 4.4717 4.4807 4.7612 4.7941 4.8161 4.8628 5.0397 5.1296 5.2019 5.2449 5.3833 5.4439 5.5367 5.5884 5.7135 5.7741 7.4680 7.5279 7.7367 7.7833 7.8405 7.8631 7.9813 8.0009 8.2183 8.2622 8.3426 8.3661 8.5698 8.6118 8.7914 8.8203 9.0025 9.0405 9.2389 9.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1977-0.1710 ( 12543 PWs) bands (ev): -25.1757 -25.1757 -25.1744 -25.1744 -24.6315 -24.6315 -24.6315 -24.6315 -21.5139 -21.5139 -21.5037 -21.5037 -8.8907 -8.8904 -8.8783 -8.8753 -8.6695 -8.6663 -8.6467 -8.6439 -8.5863 -8.5862 -8.5793 -8.5769 -8.3617 -8.3549 -8.3422 -8.3385 -8.2671 -8.2608 -8.2378 -8.2327 -8.1154 -8.1119 -8.1064 -8.1035 -8.0668 -8.0612 -8.0572 -8.0509 -6.3435 -6.3424 -6.2914 -6.2872 -6.2656 -6.2603 -6.1751 -6.1740 -2.9411 -2.9399 -2.8614 -2.8495 -2.7827 -2.7456 -2.7237 -2.7093 -2.4863 -2.4573 -2.3047 -2.2742 -2.1774 -2.1753 -2.1449 -2.1432 -2.0121 -2.0083 -1.9948 -1.9922 -1.7607 -1.7564 -1.5791 -1.5732 -1.4448 -1.4224 -1.3425 -1.3311 2.1698 2.1800 2.5682 2.5888 3.9861 4.0314 4.0839 4.1724 4.4270 4.5015 4.6668 4.7211 4.8301 4.8779 4.9321 5.0061 5.1246 5.1818 5.2515 5.2916 5.3997 5.4531 5.5245 5.5501 7.3240 7.3400 7.5220 7.5533 7.9223 7.9426 8.2409 8.2484 8.3139 8.3206 8.4877 8.5086 8.7197 8.7582 8.8374 8.9041 9.2082 9.2216 9.5350 9.5578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1977-0.1710 ( 12564 PWs) bands (ev): -25.1755 -25.1755 -25.1742 -25.1742 -24.6316 -24.6316 -24.6314 -24.6314 -21.5130 -21.5130 -21.5027 -21.5027 -8.8930 -8.8930 -8.8784 -8.8784 -8.6768 -8.6766 -8.6515 -8.6511 -8.5852 -8.5852 -8.5798 -8.5797 -8.3589 -8.3563 -8.3385 -8.3383 -8.2656 -8.2643 -8.2432 -8.2420 -8.1187 -8.1174 -8.1052 -8.1042 -8.0684 -8.0603 -8.0572 -8.0503 -6.3560 -6.3560 -6.3089 -6.3087 -6.2657 -6.2650 -6.1724 -6.1719 -2.9110 -2.9109 -2.8913 -2.8905 -2.7813 -2.7811 -2.7201 -2.7197 -2.3983 -2.3968 -2.3308 -2.3276 -2.1745 -2.1740 -2.1298 -2.1287 -1.9990 -1.9990 -1.9937 -1.9937 -1.5984 -1.5976 -1.5258 -1.5253 -1.4075 -1.4067 -1.3466 -1.3461 1.9125 1.9127 2.3142 2.3160 3.9646 3.9723 4.3336 4.3556 4.4640 4.4991 4.6280 4.6502 4.8421 4.8785 4.9540 4.9544 5.0666 5.0801 5.1460 5.1606 5.3297 5.3919 5.4639 5.5046 7.2040 7.2143 7.4590 7.4600 7.9724 7.9948 8.1049 8.1202 8.3169 8.3193 8.4057 8.4190 8.7961 8.8079 9.0693 9.0783 9.1500 9.1515 9.7626 9.7649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2500 ev ! total energy = -641.60631970 Ry Harris-Foulkes estimate = -641.60631970 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.67729323 Ry hartree contribution = 145.53565536 Ry xc contribution = -180.64530981 Ry ewald contribution = -401.81936841 Ry smearing contrib. (-TS) = -0.00000361 Ry convergence has been achieved in 12 iterations Writing output data file K2BaCdSb2.save init_run : 17.42s CPU 10.31s WALL ( 1 calls) electrons : 432.61s CPU 299.94s WALL ( 1 calls) Called by init_run: wfcinit : 12.82s CPU 7.15s WALL ( 1 calls) potinit : 0.54s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 317.84s CPU 236.07s WALL ( 13 calls) sum_band : 92.52s CPU 50.36s WALL ( 13 calls) v_of_rho : 2.17s CPU 1.23s WALL ( 13 calls) v_h : 0.15s CPU 0.08s WALL ( 13 calls) v_xc : 2.02s CPU 1.15s WALL ( 13 calls) newd : 19.64s CPU 11.96s WALL ( 13 calls) mix_rho : 1.14s CPU 0.58s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.41s WALL ( 540 calls) cegterg : 305.52s CPU 229.47s WALL ( 260 calls) Called by sum_band: sum_band:bec : 12.54s CPU 6.36s WALL ( 260 calls) addusdens : 16.44s CPU 11.04s WALL ( 13 calls) Called by *egterg: h_psi : 210.30s CPU 139.99s WALL ( 1410 calls) s_psi : 14.97s CPU 10.86s WALL ( 1410 calls) g_psi : 0.13s CPU 0.12s WALL ( 1130 calls) cdiaghg : 66.68s CPU 63.88s WALL ( 1370 calls) cegterg:over : 7.98s CPU 7.79s WALL ( 1130 calls) cegterg:upda : 6.80s CPU 5.66s WALL ( 1130 calls) cegterg:last : 1.64s CPU 1.65s WALL ( 260 calls) cdiaghg:chol : 2.20s CPU 2.32s WALL ( 1370 calls) cdiaghg:inve : 1.64s CPU 1.70s WALL ( 1370 calls) cdiaghg:para : 4.52s CPU 4.57s WALL ( 2740 calls) Called by h_psi: h_psi:vloc : 178.86s CPU 117.81s WALL ( 1410 calls) h_psi:vnl : 31.15s CPU 21.97s WALL ( 1410 calls) add_vuspsi : 17.36s CPU 12.05s WALL ( 1410 calls) General routines calbec : 21.67s CPU 13.94s WALL ( 1670 calls) fft : 5.06s CPU 2.64s WALL ( 397 calls) ffts : 0.24s CPU 0.12s WALL ( 104 calls) fftw : 210.86s CPU 132.29s WALL ( 410976 calls) interpolate : 1.09s CPU 0.57s WALL ( 104 calls) Parallel routines fft_scatter : 158.03s CPU 103.42s WALL ( 411477 calls) PWSCF : 7m43.96s CPU 5m28.90s WALL This run was terminated on: 20:22:56 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=