Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 43 12 2501 1117 172 Max 74 44 13 2505 1138 177 Sum 2653 1555 439 90129 40533 6231 bravais-lattice index = 14 lattice parameter (alat) = 8.3983 a.u. unit-cell volume = 418.8441 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 8.398256 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 40533 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 292, 46) NL pseudopotentials 0.23 Mb ( 146, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2505) G-vector shells 0.00 Mb ( 574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 292, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.14 Mb ( 102, 2, 46) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 37.99851, renormalised to 38.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 12.5 secs total energy = -483.40168698 Ry Harris-Foulkes estimate = -484.36856208 Ry estimated scf accuracy < 1.14284591 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -481.84973292 Ry Harris-Foulkes estimate = -488.49583397 Ry estimated scf accuracy < 35.21812547 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.5 secs total energy = -484.16866142 Ry Harris-Foulkes estimate = -484.20528924 Ry estimated scf accuracy < 0.09283051 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.7 secs total energy = -484.17083010 Ry Harris-Foulkes estimate = -484.20359896 Ry estimated scf accuracy < 0.17486888 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.4 secs total energy = -484.18703968 Ry Harris-Foulkes estimate = -484.18928937 Ry estimated scf accuracy < 0.00779563 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 2.0 total cpu time spent up to now is 46.4 secs total energy = -484.18831406 Ry Harris-Foulkes estimate = -484.18883772 Ry estimated scf accuracy < 0.00192084 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 51.9 secs total energy = -484.18856692 Ry Harris-Foulkes estimate = -484.18857178 Ry estimated scf accuracy < 0.00002162 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 3.4 total cpu time spent up to now is 59.7 secs total energy = -484.18857404 Ry Harris-Foulkes estimate = -484.18857723 Ry estimated scf accuracy < 0.00000942 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.8 secs total energy = -484.18857551 Ry Harris-Foulkes estimate = -484.18857594 Ry estimated scf accuracy < 0.00000142 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.5 secs total energy = -484.18857564 Ry Harris-Foulkes estimate = -484.18857569 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 1.9 total cpu time spent up to now is 77.2 secs total energy = -484.18857567 Ry Harris-Foulkes estimate = -484.18857567 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.1 total cpu time spent up to now is 83.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -73.3023 -73.3023 -67.4064 -67.4064 -42.1188 -42.1188 -37.6491 -37.6491 -37.6491 -37.6491 -37.1849 -37.1849 -35.9802 -35.9802 -35.9802 -35.9802 0.5529 0.5529 7.8328 7.8328 7.8328 7.8328 8.1283 8.1283 8.1797 8.1797 8.1797 8.1797 8.7605 8.7605 9.0066 9.0066 9.0066 9.0066 11.1230 11.1230 11.1230 11.1230 12.5259 12.5259 13.4244 13.4244 13.8668 13.8668 13.8668 13.8668 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 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 0.1750 ( 5041 PWs) bands (ev): -73.3022 -73.3022 -67.4070 -67.4070 -42.1188 -42.1188 -37.6500 -37.6500 -37.6492 -37.6492 -37.1839 -37.1839 -35.9807 -35.9807 -35.9801 -35.9801 0.7298 0.7298 7.6273 7.6798 7.6798 7.7493 7.8910 7.8910 8.0664 8.2322 8.2322 8.2634 8.4182 8.4182 9.1466 9.1466 9.2379 9.3084 11.0582 11.0702 11.0702 11.0819 12.3627 12.3627 13.4561 13.4561 13.7622 13.7854 14.1046 14.1046 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 0.0001 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 0.3499 ( 5039 PWs) bands (ev): -73.3022 -73.3022 -67.4063 -67.4063 -42.1189 -42.1189 -37.6520 -37.6520 -37.6495 -37.6495 -37.1817 -37.1817 -35.9818 -35.9818 -35.9798 -35.9798 1.1973 1.1973 6.8511 6.8511 7.3916 7.4072 7.4072 7.4609 8.1295 8.1638 8.1638 8.2597 8.3837 8.3837 9.6908 9.6908 9.7671 9.8237 10.9383 10.9532 10.9532 10.9739 11.7253 11.7253 13.2970 13.2970 13.5249 13.5665 14.1184 14.1184 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 0.3185 0.1355 0.1355 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4076 -67.4076 -42.1189 -42.1189 -37.6536 -37.6536 -37.6498 -37.6498 -37.1800 -37.1800 -35.9827 -35.9827 -35.9797 -35.9797 1.6921 1.6921 5.8871 5.8871 7.2436 7.2436 7.2593 7.2812 8.1933 8.2100 8.2100 8.2382 8.5101 8.5101 10.1894 10.1894 10.2427 10.2623 10.7828 10.7828 10.8000 10.8216 11.0322 11.0322 13.0748 13.0748 13.2973 13.3223 13.9544 13.9544 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 0.9999 0.9996 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5041 PWs) bands (ev): -73.3022 -73.3022 -67.4070 -67.4070 -42.1188 -42.1188 -37.6500 -37.6500 -37.6492 -37.6492 -37.1839 -37.1839 -35.9807 -35.9807 -35.9801 -35.9801 0.7298 0.7298 7.6273 7.6798 7.6798 7.7493 7.8910 7.8910 8.0664 8.2322 8.2322 8.2634 8.4182 8.4182 9.1466 9.1466 9.2379 9.3084 11.0582 11.0702 11.0702 11.0819 12.3627 12.3627 13.4561 13.4561 13.7622 13.7854 14.1046 14.1046 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 0.0001 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 0.1650 0.1166 ( 5049 PWs) bands (ev): -73.3022 -73.3022 -67.4076 -67.4076 -42.1188 -42.1188 -37.6505 -37.6505 -37.6491 -37.6491 -37.1836 -37.1836 -35.9806 -35.9806 -35.9804 -35.9804 0.7849 0.7849 7.2928 7.2928 7.8625 7.8625 8.0000 8.0000 8.2165 8.2165 8.2453 8.2453 8.7790 8.7790 8.9576 8.9576 9.0521 9.0521 11.0171 11.0171 11.0450 11.0450 12.4242 12.4242 13.1193 13.1193 13.3579 13.3579 14.6489 14.6489 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 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1189 -42.1188 -37.6529 -37.6516 -37.6494 -37.6490 -37.1826 -37.1810 -35.9816 -35.9814 -35.9803 -35.9801 1.1447 1.1455 6.8183 6.8259 7.6547 7.6655 7.7908 7.8019 8.0953 8.1475 8.2770 8.3056 8.4061 8.5085 9.2328 9.2540 9.5649 9.6305 10.8672 10.8765 10.9355 10.9413 11.9741 11.9764 12.7291 12.7351 12.8503 12.8977 14.7755 14.8119 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 0.9887 0.9777 0.3653 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5067 PWs) bands (ev): -73.3022 -73.3022 -67.4089 -67.4089 -42.1191 -42.1189 -37.6556 -37.6525 -37.6498 -37.6492 -37.1817 -37.1781 -35.9826 -35.9824 -35.9800 -35.9799 1.6288 1.6313 6.2003 6.2205 7.2399 7.2674 7.4743 7.4803 8.1548 8.1906 8.2624 8.2685 8.4528 8.5354 9.8964 9.9028 10.0203 10.0585 10.6712 10.7090 10.7862 10.7880 11.1456 11.1498 12.3885 12.3933 12.5427 12.5643 14.6184 14.6583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5056 PWs) bands (ev): -73.3022 -73.3022 -67.4078 -67.4078 -42.1191 -42.1188 -37.6566 -37.6524 -37.6498 -37.6494 -37.1816 -37.1771 -35.9828 -35.9827 -35.9799 -35.9798 1.8188 1.8225 5.9202 5.9476 7.2117 7.2395 7.2914 7.3024 8.1907 8.2237 8.2530 8.2931 8.5210 8.5797 10.0052 10.0079 10.3165 10.3310 10.5935 10.6368 10.6949 10.7052 10.8995 10.9062 12.1021 12.1208 12.7224 12.7449 14.5429 14.5933 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 0.8905 0.8322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1190 -42.1188 -37.6551 -37.6516 -37.6496 -37.6494 -37.1823 -37.1787 -35.9823 -35.9822 -35.9800 -35.9799 1.4786 1.4808 6.4294 6.4487 7.2384 7.2753 7.4895 7.5057 8.1370 8.2406 8.2408 8.2995 8.4848 8.5220 9.4531 9.4546 10.0845 10.1220 10.8269 10.8303 10.8457 10.8751 11.4202 11.4338 12.1609 12.1695 13.3069 13.3451 14.7344 14.7905 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 0.9994 0.9992 0.9976 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5042 PWs) bands (ev): -73.3022 -73.3022 -67.4067 -67.4067 -42.1189 -42.1188 -37.6522 -37.6505 -37.6493 -37.6493 -37.1833 -37.1817 -35.9813 -35.9813 -35.9801 -35.9801 1.0006 1.0013 7.2089 7.2097 7.3747 7.4306 7.7902 7.8703 8.0828 8.2251 8.2335 8.2811 8.5823 8.6012 8.9121 8.9503 9.6652 9.7123 10.9716 10.9935 10.9935 11.0155 12.1750 12.1785 12.6426 12.6576 13.7059 13.7441 14.7791 14.7988 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 0.0389 0.0080 0.0080 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5039 PWs) bands (ev): -73.3022 -73.3022 -67.4063 -67.4063 -42.1189 -42.1189 -37.6520 -37.6520 -37.6495 -37.6495 -37.1817 -37.1817 -35.9818 -35.9818 -35.9798 -35.9798 1.1973 1.1973 6.8511 6.8511 7.3916 7.4072 7.4072 7.4609 8.1296 8.1638 8.1638 8.2597 8.3837 8.3837 9.6908 9.6908 9.7671 9.8237 10.9383 10.9532 10.9532 10.9739 11.7253 11.7253 13.2970 13.2970 13.5249 13.5665 14.1184 14.1184 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 0.3185 0.1356 0.1356 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1189 -42.1188 -37.6529 -37.6516 -37.6494 -37.6490 -37.1826 -37.1810 -35.9816 -35.9814 -35.9803 -35.9801 1.1447 1.1455 6.8183 6.8259 7.6547 7.6655 7.7908 7.8019 8.0953 8.1475 8.2770 8.3056 8.4061 8.5085 9.2328 9.2540 9.5649 9.6305 10.8672 10.8765 10.9355 10.9413 11.9741 11.9764 12.7291 12.7351 12.8503 12.8977 14.7755 14.8119 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 0.9887 0.9777 0.3653 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5053 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1189 -42.1189 -37.6536 -37.6536 -37.6490 -37.6490 -37.1807 -37.1807 -35.9814 -35.9814 -35.9807 -35.9807 1.3493 1.3493 6.5368 6.5368 7.7520 7.7520 8.0957 8.0957 8.2594 8.2594 8.4243 8.4243 8.7471 8.7471 8.9814 8.9814 9.2678 9.2678 10.4973 10.4973 10.8463 10.8463 11.9560 11.9560 12.0954 12.0954 12.2266 12.2266 13.8070 13.8070 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5060 PWs) bands (ev): -73.3022 -73.3022 -67.4082 -67.4082 -42.1191 -42.1189 -37.6566 -37.6539 -37.6496 -37.6486 -37.1810 -37.1774 -35.9824 -35.9818 -35.9809 -35.9803 1.6916 1.6940 6.4032 6.4199 7.5154 7.5211 7.9207 7.9230 8.2113 8.2131 8.3631 8.4090 8.5530 8.5930 9.4116 9.4144 9.6902 9.7196 10.0351 10.0459 10.7140 10.7261 11.2394 11.2416 11.7324 11.7413 11.7837 11.8144 13.9179 13.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5071 PWs) bands (ev): -73.3022 -73.3022 -67.4093 -67.4093 -42.1192 -42.1189 -37.6585 -37.6534 -37.6498 -37.6484 -37.1817 -37.1753 -35.9829 -35.9824 -35.9806 -35.9801 1.9181 1.9235 6.3767 6.4551 7.1024 7.1785 7.5429 7.5656 8.2252 8.2715 8.3001 8.3845 8.5519 8.6198 9.3721 9.4236 10.1218 10.1277 10.1884 10.2319 10.5367 10.5807 10.8631 10.8877 11.4912 11.5445 11.8020 11.8364 14.3405 14.3561 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 0.9915 0.9508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5076 PWs) bands (ev): -73.3022 -73.3022 -67.4096 -67.4096 -42.1192 -42.1188 -37.6580 -37.6524 -37.6498 -37.6488 -37.1823 -37.1759 -35.9828 -35.9825 -35.9802 -35.9801 1.8122 1.8174 6.2915 6.3460 7.2388 7.2541 7.3171 7.3333 8.1819 8.2902 8.3326 8.3589 8.6714 8.7528 9.0656 9.2226 10.2938 10.3234 10.4819 10.5473 10.6297 10.6782 11.0219 11.0519 11.4690 11.5282 12.4714 12.5165 14.6763 14.6783 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 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1190 -42.1188 -37.6551 -37.6516 -37.6496 -37.6494 -37.1823 -37.1787 -35.9823 -35.9822 -35.9800 -35.9799 1.4786 1.4808 6.4294 6.4487 7.2384 7.2753 7.4895 7.5057 8.1370 8.2406 8.2408 8.2995 8.4848 8.5220 9.4531 9.4546 10.0845 10.1220 10.8269 10.8303 10.8457 10.8751 11.4202 11.4338 12.1609 12.1695 13.3069 13.3451 14.7344 14.7905 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 0.9994 0.9992 0.9976 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4076 -67.4076 -42.1189 -42.1189 -37.6536 -37.6536 -37.6498 -37.6498 -37.1800 -37.1800 -35.9827 -35.9827 -35.9797 -35.9797 1.6921 1.6921 5.8871 5.8871 7.2436 7.2436 7.2593 7.2812 8.1933 8.2100 8.2100 8.2382 8.5101 8.5101 10.1894 10.1894 10.2427 10.2623 10.7828 10.7828 10.8000 10.8216 11.0322 11.0322 13.0748 13.0748 13.2973 13.3223 13.9544 13.9544 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 0.9999 0.9996 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5067 PWs) bands (ev): -73.3022 -73.3022 -67.4089 -67.4089 -42.1191 -42.1189 -37.6556 -37.6525 -37.6498 -37.6492 -37.1817 -37.1781 -35.9826 -35.9824 -35.9800 -35.9799 1.6288 1.6313 6.2003 6.2205 7.2399 7.2674 7.4743 7.4803 8.1548 8.1906 8.2624 8.2685 8.4528 8.5354 9.8964 9.9028 10.0204 10.0585 10.6712 10.7090 10.7862 10.7880 11.1456 11.1498 12.3885 12.3933 12.5427 12.5643 14.6184 14.6583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5060 PWs) bands (ev): -73.3022 -73.3022 -67.4082 -67.4082 -42.1191 -42.1189 -37.6566 -37.6539 -37.6496 -37.6486 -37.1810 -37.1774 -35.9824 -35.9818 -35.9808 -35.9803 1.6916 1.6940 6.4032 6.4199 7.5154 7.5211 7.9207 7.9230 8.2113 8.2131 8.3631 8.4090 8.5530 8.5930 9.4116 9.4144 9.6902 9.7196 10.0351 10.0459 10.7140 10.7261 11.2394 11.2416 11.7324 11.7413 11.7837 11.8144 13.9179 13.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5053 PWs) bands (ev): -73.3022 -73.3022 -67.4075 -67.4075 -42.1190 -42.1190 -37.6562 -37.6562 -37.6490 -37.6490 -37.1784 -37.1784 -35.9821 -35.9821 -35.9809 -35.9809 1.8318 1.8318 6.4986 6.4986 7.6320 7.6320 8.1941 8.1941 8.3436 8.3436 8.5882 8.5882 8.8356 8.8356 9.1224 9.1224 9.1815 9.1815 9.5250 9.5250 10.6620 10.6620 11.2353 11.2353 11.2925 11.2925 11.4108 11.4108 13.3965 13.3965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5062 PWs) bands (ev): -73.3022 -73.3022 -67.4083 -67.4083 -42.1192 -42.1189 -37.6582 -37.6549 -37.6496 -37.6483 -37.1803 -37.1758 -35.9827 -35.9817 -35.9814 -35.9804 1.9288 1.9324 6.6025 6.6555 7.4148 7.4728 7.9800 8.0172 8.2572 8.2653 8.4538 8.5262 8.5864 8.5880 8.9512 8.9649 9.5564 9.5751 9.8724 9.8734 10.5642 10.6012 10.9492 10.9599 11.2443 11.2771 11.4108 11.4400 13.7513 13.7661 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 0.1730 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5071 PWs) bands (ev): -73.3022 -73.3022 -67.4093 -67.4093 -42.1192 -42.1189 -37.6585 -37.6534 -37.6498 -37.6484 -37.1817 -37.1753 -35.9829 -35.9824 -35.9806 -35.9801 1.9181 1.9235 6.3767 6.4551 7.1024 7.1785 7.5429 7.5656 8.2252 8.2715 8.3001 8.3845 8.5519 8.6198 9.3721 9.4236 10.1218 10.1277 10.1884 10.2319 10.5367 10.5807 10.8631 10.8877 11.4912 11.5445 11.8020 11.8364 14.3405 14.3561 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 0.9915 0.9508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5056 PWs) bands (ev): -73.3022 -73.3022 -67.4078 -67.4078 -42.1191 -42.1188 -37.6566 -37.6524 -37.6498 -37.6494 -37.1816 -37.1771 -35.9828 -35.9827 -35.9799 -35.9798 1.8188 1.8225 5.9202 5.9476 7.2117 7.2395 7.2914 7.3024 8.1907 8.2237 8.2530 8.2931 8.5210 8.5797 10.0052 10.0079 10.3165 10.3310 10.5935 10.6368 10.6949 10.7052 10.8994 10.9062 12.1021 12.1208 12.7224 12.7449 14.5429 14.5933 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 0.8905 0.8322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1189 -42.1188 -37.6529 -37.6516 -37.6494 -37.6490 -37.1826 -37.1810 -35.9816 -35.9814 -35.9803 -35.9801 1.1447 1.1455 6.8183 6.8259 7.6547 7.6655 7.7908 7.8019 8.0953 8.1475 8.2770 8.3056 8.4061 8.5085 9.2328 9.2540 9.5649 9.6305 10.8672 10.8765 10.9355 10.9413 11.9741 11.9764 12.7291 12.7351 12.8503 12.8977 14.7755 14.8119 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 0.9887 0.9777 0.3653 0.2735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5042 PWs) bands (ev): -73.3022 -73.3022 -67.4067 -67.4067 -42.1189 -42.1188 -37.6522 -37.6505 -37.6493 -37.6493 -37.1833 -37.1817 -35.9813 -35.9813 -35.9801 -35.9801 1.0006 1.0013 7.2089 7.2097 7.3747 7.4306 7.7902 7.8703 8.0828 8.2251 8.2335 8.2811 8.5823 8.6012 8.9121 8.9503 9.6652 9.7123 10.9716 10.9935 10.9935 11.0155 12.1750 12.1785 12.6426 12.6576 13.7059 13.7441 14.7791 14.7988 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 0.0389 0.0080 0.0080 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5063 PWs) bands (ev): -73.3022 -73.3022 -67.4085 -67.4085 -42.1191 -42.1189 -37.6557 -37.6524 -37.6496 -37.6488 -37.1822 -37.1782 -35.9822 -35.9819 -35.9804 -35.9802 1.5055 1.5080 6.4711 6.4846 7.4414 7.5067 7.5972 7.6536 8.1520 8.2339 8.3277 8.3514 8.6903 8.7265 9.0336 9.0572 9.9424 9.9807 10.6299 10.6527 10.7958 10.8077 11.5043 11.5260 11.8004 11.8306 12.4952 12.5677 14.8687 14.9084 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5074 PWs) bands (ev): -73.3022 -73.3022 -67.4095 -67.4095 -42.1192 -42.1189 -37.6580 -37.6530 -37.6498 -37.6485 -37.1820 -37.1758 -35.9829 -35.9825 -35.9803 -35.9801 1.8470 1.8520 6.2653 6.3151 7.1948 7.2544 7.4067 7.4495 8.2056 8.2256 8.3563 8.3852 8.5537 8.6360 9.5184 9.5531 10.0494 10.0620 10.4309 10.4669 10.5768 10.6226 10.9227 10.9543 11.5526 11.5960 12.0541 12.0954 15.3057 15.3579 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 0.5959 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5067 PWs) bands (ev): -73.3022 -73.3022 -67.4089 -67.4089 -42.1191 -42.1189 -37.6556 -37.6525 -37.6498 -37.6492 -37.1817 -37.1781 -35.9826 -35.9824 -35.9800 -35.9799 1.6288 1.6313 6.2003 6.2205 7.2399 7.2674 7.4743 7.4803 8.1548 8.1906 8.2624 8.2685 8.4528 8.5354 9.8964 9.9028 10.0203 10.0585 10.6712 10.7090 10.7862 10.7880 11.1456 11.1498 12.3885 12.3933 12.5427 12.5643 14.6184 14.6583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5054 PWs) bands (ev): -73.3022 -73.3022 -67.4077 -67.4077 -42.1190 -42.1188 -37.6551 -37.6516 -37.6496 -37.6494 -37.1823 -37.1787 -35.9823 -35.9822 -35.9800 -35.9799 1.4786 1.4808 6.4294 6.4487 7.2384 7.2753 7.4895 7.5057 8.1370 8.2406 8.2408 8.2995 8.4848 8.5220 9.4531 9.4546 10.0845 10.1220 10.8269 10.8303 10.8457 10.8751 11.4202 11.4338 12.1609 12.1695 13.3069 13.3451 14.7344 14.7905 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 0.9994 0.9992 0.9976 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5063 PWs) bands (ev): -73.3022 -73.3022 -67.4085 -67.4085 -42.1191 -42.1189 -37.6557 -37.6524 -37.6496 -37.6487 -37.1822 -37.1782 -35.9822 -35.9819 -35.9804 -35.9802 1.5055 1.5080 6.4711 6.4846 7.4414 7.5067 7.5972 7.6536 8.1520 8.2339 8.3277 8.3514 8.6903 8.7265 9.0336 9.0572 9.9424 9.9807 10.6299 10.6527 10.7958 10.8077 11.5043 11.5260 11.8004 11.8306 12.4952 12.5677 14.8687 14.9084 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5060 PWs) bands (ev): -73.3022 -73.3022 -67.4082 -67.4082 -42.1191 -42.1189 -37.6566 -37.6539 -37.6496 -37.6486 -37.1810 -37.1774 -35.9824 -35.9818 -35.9808 -35.9803 1.6916 1.6940 6.4032 6.4199 7.5154 7.5211 7.9207 7.9230 8.2113 8.2131 8.3631 8.4090 8.5530 8.5930 9.4116 9.4144 9.6902 9.7196 10.0351 10.0459 10.7140 10.7261 11.2394 11.2416 11.7324 11.7413 11.7837 11.8144 13.9179 13.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5061 PWs) bands (ev): -73.3022 -73.3022 -67.4083 -67.4083 -42.1192 -42.1189 -37.6583 -37.6543 -37.6498 -37.6481 -37.1812 -37.1755 -35.9828 -35.9819 -35.9810 -35.9803 1.8996 1.9040 6.5340 6.5843 7.3740 7.4332 7.6668 7.6773 8.2322 8.2768 8.4287 8.4867 8.8617 8.9163 9.0727 9.1250 9.3184 9.3291 10.1499 10.1663 10.5462 10.6020 10.9770 11.0062 11.2814 11.2957 11.6006 11.6329 14.3806 14.4018 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 0.0265 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5076 PWs) bands (ev): -73.3022 -73.3022 -67.4098 -67.4098 -42.1193 -42.1189 -37.6592 -37.6538 -37.6499 -37.6480 -37.1819 -37.1745 -35.9830 -35.9823 -35.9807 -35.9803 1.9687 1.9748 6.6075 6.7458 7.0539 7.1821 7.4555 7.4728 8.2516 8.2776 8.4916 8.5161 8.7016 8.7658 8.9678 9.1120 9.5590 9.5779 10.3197 10.3765 10.4528 10.5285 10.8728 10.9120 11.2754 11.3153 11.6102 11.6494 15.2515 15.2705 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 0.9829 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5074 PWs) bands (ev): -73.3022 -73.3022 -67.4095 -67.4095 -42.1192 -42.1189 -37.6580 -37.6530 -37.6498 -37.6485 -37.1820 -37.1758 -35.9829 -35.9825 -35.9803 -35.9801 1.8470 1.8520 6.2653 6.3151 7.1948 7.2544 7.4067 7.4495 8.2056 8.2256 8.3563 8.3852 8.5537 8.6360 9.5184 9.5531 10.0494 10.0620 10.4309 10.4669 10.5768 10.6226 10.9227 10.9543 11.5526 11.5960 12.0541 12.0954 15.3057 15.3579 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 0.5960 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5056 PWs) bands (ev): -73.3022 -73.3022 -67.4078 -67.4078 -42.1191 -42.1188 -37.6566 -37.6524 -37.6498 -37.6494 -37.1816 -37.1771 -35.9828 -35.9827 -35.9799 -35.9798 1.8188 1.8225 5.9202 5.9476 7.2117 7.2395 7.2914 7.3024 8.1907 8.2237 8.2530 8.2931 8.5210 8.5797 10.0052 10.0079 10.3165 10.3310 10.5935 10.6368 10.6949 10.7052 10.8995 10.9062 12.1021 12.1208 12.7224 12.7449 14.5429 14.5933 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 0.8905 0.8322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5074 PWs) bands (ev): -73.3022 -73.3022 -67.4095 -67.4095 -42.1192 -42.1189 -37.6580 -37.6530 -37.6498 -37.6485 -37.1820 -37.1758 -35.9829 -35.9825 -35.9803 -35.9801 1.8470 1.8520 6.2653 6.3151 7.1948 7.2544 7.4067 7.4495 8.2056 8.2256 8.3563 8.3852 8.5537 8.6360 9.5184 9.5531 10.0494 10.0620 10.4309 10.4669 10.5768 10.6226 10.9227 10.9543 11.5526 11.5960 12.0541 12.0954 15.3057 15.3579 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 0.5960 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5061 PWs) bands (ev): -73.3022 -73.3022 -67.4083 -67.4083 -42.1192 -42.1189 -37.6583 -37.6543 -37.6498 -37.6481 -37.1812 -37.1755 -35.9828 -35.9819 -35.9810 -35.9803 1.8996 1.9040 6.5340 6.5843 7.3740 7.4332 7.6668 7.6773 8.2322 8.2768 8.4287 8.4867 8.8617 8.9163 9.0727 9.1250 9.3184 9.3291 10.1499 10.1663 10.5462 10.6020 10.9770 11.0062 11.2814 11.2957 11.6006 11.6329 14.3806 14.4018 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 0.0265 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5062 PWs) bands (ev): -73.3022 -73.3022 -67.4083 -67.4083 -42.1192 -42.1189 -37.6582 -37.6549 -37.6496 -37.6483 -37.1803 -37.1758 -35.9827 -35.9817 -35.9814 -35.9804 1.9288 1.9324 6.6025 6.6555 7.4148 7.4728 7.9800 8.0172 8.2572 8.2653 8.4538 8.5262 8.5864 8.5880 8.9512 8.9649 9.5564 9.5751 9.8724 9.8734 10.5642 10.6012 10.9492 10.9599 11.2443 11.2771 11.4108 11.4400 13.7513 13.7661 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 0.1730 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5071 PWs) bands (ev): -73.3022 -73.3022 -67.4093 -67.4093 -42.1192 -42.1189 -37.6586 -37.6534 -37.6498 -37.6484 -37.1817 -37.1753 -35.9829 -35.9824 -35.9806 -35.9801 1.9181 1.9235 6.3767 6.4551 7.1024 7.1785 7.5429 7.5656 8.2252 8.2715 8.3001 8.3845 8.5519 8.6198 9.3721 9.4236 10.1218 10.1277 10.1884 10.2319 10.5367 10.5807 10.8631 10.8877 11.4912 11.5445 11.8020 11.8364 14.3406 14.3561 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 0.9915 0.9508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5074 PWs) bands (ev): -73.3022 -73.3022 -67.4095 -67.4095 -42.1192 -42.1189 -37.6580 -37.6530 -37.6498 -37.6485 -37.1820 -37.1758 -35.9829 -35.9825 -35.9803 -35.9801 1.8470 1.8520 6.2653 6.3151 7.1948 7.2544 7.4067 7.4495 8.2056 8.2256 8.3563 8.3852 8.5537 8.6360 9.5184 9.5531 10.0494 10.0620 10.4309 10.4669 10.5768 10.6226 10.9227 10.9543 11.5526 11.5960 12.0541 12.0954 15.3057 15.3579 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 0.5959 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5076 PWs) bands (ev): -73.3022 -73.3022 -67.4096 -67.4096 -42.1192 -42.1188 -37.6580 -37.6524 -37.6498 -37.6488 -37.1823 -37.1759 -35.9828 -35.9825 -35.9802 -35.9801 1.8122 1.8174 6.2915 6.3459 7.2388 7.2541 7.3171 7.3333 8.1819 8.2902 8.3326 8.3589 8.6714 8.7528 9.0656 9.2226 10.2938 10.3234 10.4819 10.5473 10.6297 10.6782 11.0219 11.0519 11.4690 11.5282 12.4714 12.5165 14.6763 14.6783 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 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5076 PWs) bands (ev): -73.3022 -73.3022 -67.4098 -67.4098 -42.1193 -42.1189 -37.6592 -37.6538 -37.6499 -37.6480 -37.1819 -37.1745 -35.9830 -35.9823 -35.9807 -35.9803 1.9687 1.9748 6.6075 6.7458 7.0539 7.1821 7.4555 7.4728 8.2516 8.2776 8.4916 8.5161 8.7016 8.7658 8.9678 9.1120 9.5590 9.5779 10.3197 10.3765 10.4528 10.5285 10.8728 10.9120 11.2754 11.3153 11.6102 11.6494 15.2515 15.2705 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 0.9829 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9280 ev ! total energy = -484.18857567 Ry Harris-Foulkes estimate = -484.18857567 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -294.61026895 Ry hartree contribution = 160.76295138 Ry xc contribution = -65.65450753 Ry ewald contribution = -284.68629383 Ry smearing contrib. (-TS) = -0.00045674 Ry convergence has been achieved in 12 iterations Writing output data file MnSbPd.save init_run : 4.55s CPU 2.41s WALL ( 1 calls) electrons : 151.82s CPU 78.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.61s CPU 1.87s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 125.61s CPU 65.13s WALL ( 12 calls) sum_band : 22.48s CPU 11.80s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.17s CPU 0.08s WALL ( 13 calls) newd : 3.46s CPU 1.79s WALL ( 13 calls) mix_rho : 0.19s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.23s WALL ( 1100 calls) cegterg : 120.74s CPU 62.72s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.76s CPU 1.89s WALL ( 528 calls) addusdens : 1.75s CPU 0.98s WALL ( 12 calls) Called by *egterg: h_psi : 85.13s CPU 44.44s WALL ( 1889 calls) s_psi : 3.15s CPU 1.63s WALL ( 1889 calls) g_psi : 0.13s CPU 0.07s WALL ( 1317 calls) cdiaghg : 25.72s CPU 12.98s WALL ( 1845 calls) cegterg:over : 3.48s CPU 1.82s WALL ( 1317 calls) cegterg:upda : 2.51s CPU 1.34s WALL ( 1317 calls) cegterg:last : 0.95s CPU 0.53s WALL ( 528 calls) cdiaghg:chol : 1.41s CPU 0.73s WALL ( 1845 calls) cdiaghg:inve : 0.81s CPU 0.40s WALL ( 1845 calls) cdiaghg:para : 1.16s CPU 0.66s WALL ( 3690 calls) Called by h_psi: h_psi:vloc : 76.14s CPU 39.81s WALL ( 1889 calls) h_psi:vnl : 8.84s CPU 4.53s WALL ( 1889 calls) add_vuspsi : 5.33s CPU 2.67s WALL ( 1889 calls) General routines calbec : 4.77s CPU 2.48s WALL ( 2417 calls) fft : 0.66s CPU 0.33s WALL ( 387 calls) ffts : 0.13s CPU 0.07s WALL ( 100 calls) fftw : 84.17s CPU 44.17s WALL ( 299368 calls) interpolate : 0.22s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 33.75s CPU 17.79s WALL ( 299855 calls) PWSCF : 2m40.63s CPU 1m28.11s WALL This run was terminated on: 4:13:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=