Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 7 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 74 32 9 2521 710 114 Max 75 33 10 2523 731 116 Sum 2677 1159 349 90777 25821 4111 bravais-lattice index = 14 lattice parameter (alat) = 8.4170 a.u. unit-cell volume = 421.6493 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 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)= 8.416964 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 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: 90777 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 190, 52) NL pseudopotentials 0.15 Mb ( 95, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 190, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.16 Mb ( 102, 2, 52) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 43.99671, renormalised to 44.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -547.43554697 Ry Harris-Foulkes estimate = -547.83735466 Ry estimated scf accuracy < 0.49187856 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.3 secs total energy = -546.75392528 Ry Harris-Foulkes estimate = -548.40985835 Ry estimated scf accuracy < 6.46067278 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.3 total cpu time spent up to now is 31.0 secs total energy = -547.72142886 Ry Harris-Foulkes estimate = -547.74404121 Ry estimated scf accuracy < 0.08849091 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.2 secs total energy = -547.72503488 Ry Harris-Foulkes estimate = -547.72893248 Ry estimated scf accuracy < 0.01364190 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.4 total cpu time spent up to now is 44.2 secs total energy = -547.72641196 Ry Harris-Foulkes estimate = -547.72666071 Ry estimated scf accuracy < 0.00070270 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 4.2 total cpu time spent up to now is 52.8 secs total energy = -547.72656927 Ry Harris-Foulkes estimate = -547.72657644 Ry estimated scf accuracy < 0.00001795 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.9 total cpu time spent up to now is 60.3 secs total energy = -547.72657258 Ry Harris-Foulkes estimate = -547.72657348 Ry estimated scf accuracy < 0.00000208 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 2.2 total cpu time spent up to now is 67.3 secs total energy = -547.72657304 Ry Harris-Foulkes estimate = -547.72657311 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 2.7 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -70.5082 -70.5082 -47.5043 -47.5043 -39.3238 -39.3238 -34.8517 -34.8517 -34.8517 -34.8517 -21.8130 -21.8130 -14.0787 -14.0787 -14.0787 -14.0787 -6.6069 -6.6069 -6.6069 -6.6069 -5.5804 -5.5804 -5.5804 -5.5804 -5.5732 -5.5732 5.1210 5.1210 10.3744 10.3744 10.3744 10.3744 10.4211 10.4211 10.9342 10.9342 10.9342 10.9342 14.8164 14.8164 14.8196 14.8196 14.8196 14.8196 17.0619 17.0619 17.0619 17.0619 17.6082 17.6082 17.9840 17.9840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3236 PWs) bands (ev): -70.5082 -70.5082 -47.5043 -47.5043 -39.3238 -39.3238 -34.8518 -34.8518 -34.8517 -34.8517 -21.8134 -21.8134 -14.0826 -14.0826 -14.0795 -14.0795 -6.6064 -6.6058 -6.6058 -6.6047 -5.5798 -5.5798 -5.5789 -5.5768 -5.5723 -5.5723 5.3723 5.3723 10.2335 10.2573 10.2573 10.3799 10.3799 10.3862 10.9096 10.9947 10.9947 11.1213 13.8869 13.8869 14.6333 14.6659 14.6659 14.7480 16.6375 16.6375 16.7259 16.7540 17.1041 17.1041 18.6798 18.6798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3227 PWs) bands (ev): -70.5082 -70.5082 -47.5044 -47.5044 -39.3237 -39.3237 -34.8519 -34.8519 -34.8517 -34.8517 -21.8142 -21.8142 -14.0912 -14.0912 -14.0812 -14.0812 -6.6029 -6.6024 -6.6024 -6.6009 -5.5774 -5.5774 -5.5725 -5.5702 -5.5702 -5.5699 6.0521 6.0521 9.9911 9.9911 10.1558 10.3085 10.3216 10.3216 10.9931 11.0318 11.0318 11.2275 12.3385 12.3385 14.2866 14.3093 14.3093 14.4338 16.6539 16.6539 16.7679 16.8242 17.0139 17.0139 19.4615 19.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3220 PWs) bands (ev): -70.5081 -70.5081 -47.5045 -47.5045 -39.3236 -39.3236 -34.8520 -34.8520 -34.8517 -34.8517 -21.8149 -21.8149 -14.0981 -14.0981 -14.0826 -14.0826 -6.5996 -6.5996 -6.5994 -6.5985 -5.5753 -5.5753 -5.5686 -5.5686 -5.5664 -5.5653 6.8343 6.8343 9.5721 9.5721 10.1888 10.2573 10.3686 10.3686 10.8984 10.8984 11.0531 11.1602 11.4096 11.4096 14.0679 14.0679 14.0832 14.1472 16.8785 16.8785 17.1594 17.1879 17.2000 17.2000 18.2602 18.2602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3236 PWs) bands (ev): -70.5082 -70.5082 -47.5043 -47.5043 -39.3238 -39.3238 -34.8518 -34.8518 -34.8517 -34.8517 -21.8134 -21.8134 -14.0826 -14.0826 -14.0795 -14.0795 -6.6064 -6.6058 -6.6058 -6.6047 -5.5798 -5.5798 -5.5789 -5.5768 -5.5723 -5.5723 5.3723 5.3723 10.2335 10.2573 10.2573 10.3799 10.3799 10.3862 10.9096 10.9947 10.9947 11.1213 13.8869 13.8869 14.6333 14.6659 14.6659 14.7480 16.6375 16.6375 16.7259 16.7540 17.1041 17.1041 18.6798 18.6798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3231 PWs) bands (ev): -70.5082 -70.5082 -47.5043 -47.5043 -39.3238 -39.3238 -34.8519 -34.8519 -34.8516 -34.8516 -21.8135 -21.8135 -14.0836 -14.0836 -14.0797 -14.0797 -6.6069 -6.6069 -6.6039 -6.6039 -5.5802 -5.5802 -5.5768 -5.5768 -5.5719 -5.5719 5.4517 5.4517 9.9827 9.9827 10.4548 10.4548 10.4956 10.4956 10.9383 10.9383 11.0740 11.0740 14.1136 14.1136 14.3812 14.3812 14.5069 14.5069 16.0849 16.0849 16.9444 16.9444 17.6484 17.6484 18.3045 18.3045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3235 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5044 -39.3239 -39.3236 -34.8522 -34.8521 -34.8517 -34.8513 -21.8144 -21.8138 -14.0902 -14.0893 -14.0816 -14.0813 -6.6056 -6.6054 -6.6018 -6.6005 -5.5794 -5.5782 -5.5747 -5.5718 -5.5699 -5.5699 5.9687 5.9760 9.7341 9.7372 10.3593 10.4807 10.4926 10.5302 10.9892 11.0256 11.0573 11.2025 12.9274 12.9555 14.0801 14.0823 14.1961 14.2507 16.1115 16.1647 16.8072 16.8275 17.5386 17.5391 18.9086 18.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3230 PWs) bands (ev): -70.5082 -70.5082 -47.5046 -47.5045 -39.3239 -39.3233 -34.8525 -34.8523 -34.8517 -34.8510 -21.8155 -21.8142 -14.0970 -14.0952 -14.0837 -14.0833 -6.6021 -6.6021 -6.6003 -6.5984 -5.5766 -5.5761 -5.5714 -5.5685 -5.5674 -5.5672 6.6883 6.7080 9.6171 9.6331 10.2385 10.3494 10.4789 10.4854 10.9818 11.0021 11.1060 11.2276 11.7193 11.7195 13.7712 13.7745 13.9950 14.0218 16.3483 16.4723 17.0264 17.0578 17.3952 17.4573 18.6226 18.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3220 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5045 -39.3240 -39.3232 -34.8527 -34.8523 -34.8517 -34.8509 -21.8159 -21.8142 -14.0991 -14.0970 -14.0844 -14.0842 -6.6014 -6.6001 -6.5988 -6.5982 -5.5759 -5.5750 -5.5691 -5.5682 -5.5669 -5.5657 6.9873 7.0155 9.6212 9.6435 10.2214 10.2309 10.3949 10.4069 10.9024 10.9418 11.1994 11.2199 11.3396 11.3987 13.5744 13.6188 13.9545 13.9988 16.6807 16.8357 17.0102 17.0385 17.2233 17.2599 18.7668 18.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5045 -39.3240 -39.3233 -34.8525 -34.8521 -34.8517 -34.8511 -21.8153 -21.8140 -14.0949 -14.0935 -14.0831 -14.0831 -6.6031 -6.6026 -6.6001 -6.5984 -5.5769 -5.5762 -5.5713 -5.5696 -5.5683 -5.5676 6.4591 6.4795 9.7660 9.7781 10.1075 10.2160 10.4475 10.5211 10.9843 10.9991 11.1064 11.2682 12.0875 12.0928 13.4884 13.5891 14.1551 14.2500 16.6859 16.7732 16.8427 16.9387 17.4373 17.4828 18.7462 18.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3235 PWs) bands (ev): -70.5082 -70.5082 -47.5044 -47.5044 -39.3239 -39.3236 -34.8521 -34.8519 -34.8517 -34.8515 -21.8142 -21.8136 -14.0877 -14.0872 -14.0810 -14.0808 -6.6056 -6.6050 -6.6032 -6.6015 -5.5788 -5.5785 -5.5759 -5.5726 -5.5713 -5.5706 5.7585 5.7661 9.9870 10.0549 10.1140 10.2270 10.5059 10.5533 10.9412 11.0304 11.0443 11.2159 13.2936 13.3066 13.7458 13.8817 14.5339 14.6377 16.4390 16.4815 16.7789 16.8195 17.4972 17.5507 18.4053 18.4783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3227 PWs) bands (ev): -70.5082 -70.5082 -47.5044 -47.5044 -39.3237 -39.3237 -34.8519 -34.8519 -34.8517 -34.8517 -21.8142 -21.8142 -14.0912 -14.0912 -14.0812 -14.0812 -6.6029 -6.6024 -6.6024 -6.6009 -5.5774 -5.5774 -5.5725 -5.5702 -5.5702 -5.5699 6.0521 6.0521 9.9911 9.9911 10.1558 10.3085 10.3216 10.3216 10.9931 11.0318 11.0318 11.2275 12.3385 12.3385 14.2866 14.3093 14.3093 14.4338 16.6539 16.6539 16.7679 16.8242 17.0139 17.0139 19.4615 19.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3235 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5044 -39.3239 -39.3236 -34.8522 -34.8521 -34.8517 -34.8513 -21.8144 -21.8138 -14.0902 -14.0893 -14.0816 -14.0813 -6.6056 -6.6054 -6.6018 -6.6005 -5.5794 -5.5782 -5.5747 -5.5718 -5.5699 -5.5699 5.9687 5.9760 9.7341 9.7372 10.3593 10.4807 10.4926 10.5302 10.9892 11.0256 11.0573 11.2025 12.9274 12.9555 14.0801 14.0823 14.1961 14.2507 16.1115 16.1647 16.8072 16.8275 17.5386 17.5391 18.9086 18.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5045 -39.3237 -39.3237 -34.8523 -34.8523 -34.8514 -34.8514 -21.8144 -21.8144 -14.0925 -14.0925 -14.0820 -14.0820 -6.6065 -6.6065 -6.6004 -6.6004 -5.5801 -5.5801 -5.5734 -5.5734 -5.5679 -5.5679 6.2649 6.2649 9.4792 9.4792 10.5608 10.5608 10.6880 10.6880 10.9469 10.9469 11.1928 11.1928 12.9920 12.9920 13.8759 13.8759 14.1200 14.1200 15.5103 15.5103 16.6685 16.6685 17.9223 17.9223 18.3166 18.3166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3223 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5046 -39.3239 -39.3233 -34.8527 -34.8525 -34.8516 -34.8508 -21.8156 -21.8142 -14.0969 -14.0945 -14.0845 -14.0836 -6.6052 -6.6048 -6.6014 -6.5994 -5.5790 -5.5783 -5.5753 -5.5723 -5.5664 -5.5658 6.7313 6.7446 9.5492 9.5632 10.4373 10.5612 10.6497 10.7204 10.9717 11.0597 11.2424 11.2483 12.1831 12.2379 13.3871 13.4701 13.9097 13.9103 15.6810 15.7399 16.7753 16.7851 17.5121 17.5349 18.1325 18.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3221 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8530 -34.8525 -34.8516 -34.8504 -21.8164 -21.8139 -14.0986 -14.0942 -14.0877 -14.0859 -6.6036 -6.6023 -6.6003 -6.5996 -5.5776 -5.5756 -5.5734 -5.5716 -5.5666 -5.5648 7.0268 7.0497 9.9223 9.9712 10.3608 10.3617 10.5103 10.5801 10.9433 11.0871 11.2408 11.3391 11.5162 11.5899 12.8454 12.8888 13.7750 13.8287 16.0054 16.0971 17.0690 17.1761 17.3187 17.4061 17.9865 18.1451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3224 PWs) bands (ev): -70.5082 -70.5081 -47.5047 -47.5045 -39.3241 -39.3230 -34.8530 -34.8524 -34.8516 -34.8505 -21.8163 -21.8138 -14.0975 -14.0940 -14.0868 -14.0859 -6.6039 -6.6017 -6.5995 -6.5979 -5.5777 -5.5748 -5.5707 -5.5702 -5.5677 -5.5657 6.9126 6.9457 9.8902 9.8927 10.1899 10.2285 10.3757 10.4117 10.9534 11.0103 11.2251 11.3276 11.9259 12.0382 12.6347 12.7353 13.8678 13.9581 16.7140 16.8149 16.9041 17.1025 17.1502 17.2024 17.9483 18.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5045 -39.3240 -39.3233 -34.8525 -34.8521 -34.8517 -34.8511 -21.8153 -21.8140 -14.0949 -14.0935 -14.0831 -14.0831 -6.6031 -6.6026 -6.6001 -6.5984 -5.5769 -5.5762 -5.5713 -5.5696 -5.5683 -5.5676 6.4591 6.4795 9.7660 9.7781 10.1075 10.2160 10.4475 10.5211 10.9843 10.9991 11.1064 11.2682 12.0875 12.0928 13.4884 13.5891 14.1551 14.2500 16.6859 16.7732 16.8427 16.9387 17.4373 17.4828 18.7462 18.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3220 PWs) bands (ev): -70.5081 -70.5081 -47.5045 -47.5045 -39.3236 -39.3236 -34.8520 -34.8520 -34.8517 -34.8517 -21.8149 -21.8149 -14.0981 -14.0981 -14.0826 -14.0826 -6.5996 -6.5996 -6.5994 -6.5985 -5.5753 -5.5753 -5.5686 -5.5686 -5.5664 -5.5653 6.8343 6.8343 9.5721 9.5721 10.1888 10.2573 10.3686 10.3686 10.8984 10.8984 11.0531 11.1602 11.4096 11.4096 14.0679 14.0679 14.0832 14.1472 16.8785 16.8785 17.1594 17.1879 17.2000 17.2000 18.2602 18.2602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3230 PWs) bands (ev): -70.5082 -70.5082 -47.5046 -47.5045 -39.3239 -39.3233 -34.8525 -34.8523 -34.8517 -34.8510 -21.8155 -21.8142 -14.0970 -14.0952 -14.0837 -14.0833 -6.6021 -6.6021 -6.6003 -6.5984 -5.5766 -5.5761 -5.5714 -5.5685 -5.5674 -5.5672 6.6883 6.7080 9.6171 9.6331 10.2385 10.3494 10.4789 10.4854 10.9818 11.0021 11.1060 11.2276 11.7193 11.7195 13.7712 13.7745 13.9950 14.0218 16.3483 16.4723 17.0264 17.0578 17.3952 17.4573 18.6226 18.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3223 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5046 -39.3239 -39.3233 -34.8527 -34.8525 -34.8516 -34.8508 -21.8156 -21.8142 -14.0969 -14.0945 -14.0845 -14.0836 -6.6052 -6.6048 -6.6014 -6.5994 -5.5790 -5.5783 -5.5753 -5.5723 -5.5664 -5.5658 6.7313 6.7446 9.5492 9.5632 10.4373 10.5612 10.6497 10.7204 10.9717 11.0597 11.2424 11.2483 12.1831 12.2379 13.3871 13.4701 13.9097 13.9103 15.6810 15.7399 16.7753 16.7851 17.5121 17.5349 18.1325 18.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3246 PWs) bands (ev): -70.5082 -70.5082 -47.5047 -47.5047 -39.3236 -39.3236 -34.8527 -34.8527 -34.8512 -34.8512 -21.8150 -21.8150 -14.0975 -14.0975 -14.0837 -14.0837 -6.6064 -6.6064 -6.6020 -6.6020 -5.5804 -5.5804 -5.5766 -5.5766 -5.5649 -5.5649 6.8786 6.8786 9.7398 9.7398 10.6098 10.6098 10.7775 10.7775 10.9285 10.9285 11.3483 11.3483 11.8425 11.8425 13.6979 13.6979 14.0983 14.0983 15.2567 15.2567 16.4273 16.4273 17.2384 17.2384 17.6290 17.6290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3234 PWs) bands (ev): -70.5082 -70.5082 -47.5047 -47.5046 -39.3239 -39.3232 -34.8529 -34.8527 -34.8515 -34.8506 -21.8160 -21.8143 -14.0988 -14.0958 -14.0860 -14.0847 -6.6051 -6.6048 -6.6031 -6.6011 -5.5789 -5.5781 -5.5779 -5.5758 -5.5652 -5.5642 6.9852 6.9929 9.9312 9.9953 10.5962 10.6583 10.6945 10.8236 10.9774 11.1170 11.2765 11.3433 11.4245 11.5040 13.1195 13.2542 13.8351 13.8671 15.4691 15.5113 16.8331 16.8474 17.2559 17.3901 17.5229 17.6264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3221 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8530 -34.8525 -34.8516 -34.8504 -21.8164 -21.8139 -14.0986 -14.0942 -14.0877 -14.0859 -6.6036 -6.6023 -6.6003 -6.5996 -5.5776 -5.5756 -5.5734 -5.5716 -5.5666 -5.5648 7.0268 7.0497 9.9223 9.9712 10.3608 10.3617 10.5103 10.5801 10.9433 11.0871 11.2408 11.3391 11.5162 11.5899 12.8454 12.8888 13.7750 13.8287 16.0054 16.0971 17.0690 17.1761 17.3187 17.4061 17.9865 18.1451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3220 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5045 -39.3240 -39.3232 -34.8527 -34.8523 -34.8517 -34.8509 -21.8159 -21.8142 -14.0991 -14.0970 -14.0844 -14.0842 -6.6014 -6.6001 -6.5988 -6.5982 -5.5759 -5.5750 -5.5691 -5.5682 -5.5669 -5.5657 6.9873 7.0155 9.6212 9.6435 10.2214 10.2309 10.3949 10.4069 10.9024 10.9418 11.1994 11.2199 11.3396 11.3987 13.5744 13.6188 13.9545 13.9988 16.6807 16.8357 17.0102 17.0385 17.2233 17.2599 18.7668 18.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3235 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5044 -39.3239 -39.3236 -34.8522 -34.8521 -34.8517 -34.8513 -21.8144 -21.8138 -14.0902 -14.0893 -14.0816 -14.0813 -6.6056 -6.6054 -6.6018 -6.6005 -5.5794 -5.5782 -5.5747 -5.5718 -5.5699 -5.5699 5.9687 5.9760 9.7341 9.7372 10.3593 10.4807 10.4926 10.5302 10.9892 11.0256 11.0573 11.2025 12.9274 12.9555 14.0801 14.0823 14.1961 14.2507 16.1115 16.1647 16.8072 16.8275 17.5386 17.5391 18.9086 18.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3235 PWs) bands (ev): -70.5082 -70.5082 -47.5044 -47.5044 -39.3239 -39.3236 -34.8521 -34.8519 -34.8517 -34.8515 -21.8142 -21.8136 -14.0877 -14.0872 -14.0810 -14.0808 -6.6056 -6.6050 -6.6032 -6.6015 -5.5788 -5.5785 -5.5759 -5.5726 -5.5713 -5.5706 5.7585 5.7661 9.9870 10.0549 10.1140 10.2270 10.5059 10.5533 10.9412 11.0304 11.0443 11.2159 13.2936 13.3066 13.7458 13.8817 14.5339 14.6377 16.4390 16.4815 16.7789 16.8195 17.4972 17.5507 18.4053 18.4783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5046 -47.5045 -39.3240 -39.3233 -34.8526 -34.8523 -34.8517 -34.8509 -21.8154 -21.8139 -14.0948 -14.0928 -14.0839 -14.0834 -6.6046 -6.6041 -6.6005 -6.5987 -5.5783 -5.5771 -5.5736 -5.5698 -5.5683 -5.5674 6.4858 6.5051 9.5924 9.6016 10.2824 10.4437 10.5467 10.6362 11.0140 11.0441 11.1132 11.2500 12.4926 12.5624 13.1366 13.3033 14.0098 14.1504 16.2490 16.2835 16.8237 16.8999 17.6576 17.6977 18.2671 18.3835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3212 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8529 -34.8525 -34.8517 -34.8505 -21.8163 -21.8139 -14.0980 -14.0945 -14.0863 -14.0859 -6.6036 -6.6014 -6.5999 -6.5985 -5.5774 -5.5756 -5.5716 -5.5689 -5.5674 -5.5659 6.9585 6.9858 9.7946 9.8178 10.1718 10.3370 10.5056 10.6467 10.9587 11.0258 11.2087 11.2829 11.6601 11.7396 12.9359 13.0036 13.7919 13.8973 16.4587 16.5470 16.8621 16.9990 17.1900 17.2454 18.1181 18.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3230 PWs) bands (ev): -70.5082 -70.5082 -47.5046 -47.5045 -39.3239 -39.3233 -34.8525 -34.8523 -34.8517 -34.8510 -21.8155 -21.8142 -14.0970 -14.0952 -14.0837 -14.0833 -6.6021 -6.6021 -6.6003 -6.5984 -5.5766 -5.5761 -5.5714 -5.5685 -5.5674 -5.5672 6.6883 6.7080 9.6171 9.6331 10.2385 10.3494 10.4789 10.4854 10.9818 11.0021 11.1060 11.2276 11.7193 11.7195 13.7712 13.7745 13.9950 14.0218 16.3483 16.4723 17.0264 17.0578 17.3952 17.4573 18.6226 18.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5045 -47.5045 -39.3240 -39.3233 -34.8525 -34.8521 -34.8517 -34.8511 -21.8153 -21.8140 -14.0949 -14.0935 -14.0831 -14.0831 -6.6031 -6.6026 -6.6001 -6.5984 -5.5769 -5.5762 -5.5713 -5.5696 -5.5683 -5.5676 6.4591 6.4795 9.7660 9.7781 10.1075 10.2160 10.4475 10.5211 10.9843 10.9991 11.1064 11.2682 12.0875 12.0928 13.4884 13.5891 14.1551 14.2500 16.6859 16.7732 16.8427 16.9387 17.4373 17.4828 18.7462 18.8823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3222 PWs) bands (ev): -70.5082 -70.5082 -47.5046 -47.5045 -39.3240 -39.3233 -34.8526 -34.8523 -34.8517 -34.8509 -21.8154 -21.8139 -14.0948 -14.0928 -14.0839 -14.0834 -6.6046 -6.6041 -6.6005 -6.5987 -5.5783 -5.5771 -5.5736 -5.5698 -5.5683 -5.5674 6.4858 6.5051 9.5924 9.6016 10.2824 10.4437 10.5467 10.6362 11.0140 11.0441 11.1132 11.2500 12.4926 12.5624 13.1366 13.3033 14.0098 14.1504 16.2490 16.2835 16.8237 16.8999 17.6576 17.6977 18.2671 18.3835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3223 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5046 -39.3239 -39.3233 -34.8527 -34.8525 -34.8516 -34.8508 -21.8156 -21.8142 -14.0969 -14.0945 -14.0845 -14.0836 -6.6052 -6.6048 -6.6014 -6.5994 -5.5790 -5.5783 -5.5753 -5.5723 -5.5664 -5.5658 6.7313 6.7446 9.5492 9.5632 10.4373 10.5612 10.6497 10.7204 10.9717 11.0597 11.2424 11.2483 12.1831 12.2379 13.3871 13.4701 13.9097 13.9103 15.6810 15.7399 16.7753 16.7851 17.5121 17.5349 18.1325 18.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3224 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3240 -39.3231 -34.8529 -34.8527 -34.8516 -34.8504 -21.8162 -21.8140 -14.0983 -14.0945 -14.0868 -14.0857 -6.6054 -6.6033 -6.6018 -6.6000 -5.5790 -5.5777 -5.5754 -5.5728 -5.5659 -5.5648 6.9707 6.9834 9.8315 9.8871 10.4364 10.4939 10.7103 10.8716 11.0348 11.0886 11.2314 11.3210 11.7273 11.8214 12.7501 12.8447 13.7232 13.8561 15.9266 15.9364 16.7141 16.7344 17.1848 17.2835 17.6844 17.8160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3219 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3242 -39.3229 -34.8531 -34.8527 -34.8517 -34.8502 -21.8166 -21.8138 -14.0981 -14.0924 -14.0893 -14.0877 -6.6053 -6.6015 -6.6003 -6.6002 -5.5792 -5.5764 -5.5722 -5.5714 -5.5670 -5.5650 7.0578 7.0744 9.9648 10.1307 10.3593 10.4690 10.8085 10.8382 10.9638 11.0236 11.2011 11.3333 11.6299 11.7185 12.2659 12.3025 13.6595 13.7947 16.2362 16.3150 16.8983 16.9334 17.1401 17.1718 17.5654 17.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3212 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8529 -34.8525 -34.8517 -34.8505 -21.8163 -21.8139 -14.0980 -14.0945 -14.0863 -14.0859 -6.6036 -6.6014 -6.5999 -6.5985 -5.5774 -5.5756 -5.5716 -5.5689 -5.5674 -5.5659 6.9585 6.9858 9.7946 9.8178 10.1718 10.3370 10.5056 10.6467 10.9587 11.0258 11.2087 11.2829 11.6601 11.7396 12.9359 13.0036 13.7919 13.8973 16.4587 16.5470 16.8621 16.9990 17.1900 17.2454 18.1181 18.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3220 PWs) bands (ev): -70.5081 -70.5081 -47.5046 -47.5045 -39.3240 -39.3232 -34.8527 -34.8523 -34.8517 -34.8509 -21.8159 -21.8142 -14.0991 -14.0970 -14.0844 -14.0842 -6.6014 -6.6001 -6.5988 -6.5982 -5.5759 -5.5750 -5.5691 -5.5682 -5.5669 -5.5657 6.9873 7.0155 9.6212 9.6435 10.2214 10.2309 10.3949 10.4069 10.9024 10.9418 11.1994 11.2199 11.3396 11.3987 13.5744 13.6188 13.9545 13.9988 16.6807 16.8357 17.0102 17.0385 17.2233 17.2599 18.7668 18.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3212 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8529 -34.8525 -34.8517 -34.8505 -21.8163 -21.8139 -14.0980 -14.0945 -14.0863 -14.0859 -6.6036 -6.6014 -6.5999 -6.5985 -5.5774 -5.5756 -5.5716 -5.5689 -5.5674 -5.5659 6.9585 6.9858 9.7946 9.8178 10.1718 10.3370 10.5056 10.6467 10.9587 11.0258 11.2087 11.2829 11.6601 11.7396 12.9359 13.0036 13.7919 13.8973 16.4587 16.5470 16.8621 16.9990 17.1900 17.2454 18.1181 18.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3224 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3240 -39.3231 -34.8529 -34.8527 -34.8516 -34.8504 -21.8162 -21.8140 -14.0983 -14.0945 -14.0868 -14.0857 -6.6054 -6.6033 -6.6018 -6.6000 -5.5790 -5.5777 -5.5754 -5.5728 -5.5659 -5.5648 6.9707 6.9834 9.8315 9.8871 10.4364 10.4939 10.7103 10.8716 11.0348 11.0886 11.2314 11.3210 11.7273 11.8214 12.7501 12.8447 13.7232 13.8561 15.9266 15.9364 16.7141 16.7344 17.1848 17.2835 17.6844 17.8160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3234 PWs) bands (ev): -70.5082 -70.5082 -47.5047 -47.5046 -39.3239 -39.3232 -34.8529 -34.8527 -34.8515 -34.8506 -21.8160 -21.8143 -14.0988 -14.0958 -14.0860 -14.0847 -6.6051 -6.6048 -6.6031 -6.6011 -5.5789 -5.5781 -5.5779 -5.5758 -5.5652 -5.5642 6.9852 6.9929 9.9312 9.9953 10.5962 10.6583 10.6945 10.8236 10.9774 11.1170 11.2765 11.3433 11.4245 11.5040 13.1195 13.2542 13.8351 13.8671 15.4691 15.5113 16.8331 16.8474 17.2559 17.3901 17.5229 17.6264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3221 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8530 -34.8525 -34.8516 -34.8504 -21.8164 -21.8139 -14.0986 -14.0942 -14.0877 -14.0859 -6.6036 -6.6023 -6.6003 -6.5996 -5.5776 -5.5756 -5.5734 -5.5716 -5.5666 -5.5648 7.0268 7.0497 9.9223 9.9712 10.3608 10.3617 10.5103 10.5801 10.9433 11.0871 11.2408 11.3391 11.5162 11.5899 12.8454 12.8888 13.7750 13.8287 16.0054 16.0971 17.0690 17.1761 17.3187 17.4061 17.9865 18.1451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3212 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3241 -39.3230 -34.8529 -34.8525 -34.8517 -34.8505 -21.8163 -21.8139 -14.0980 -14.0945 -14.0863 -14.0859 -6.6036 -6.6014 -6.5999 -6.5985 -5.5774 -5.5756 -5.5716 -5.5689 -5.5674 -5.5659 6.9585 6.9858 9.7946 9.8178 10.1718 10.3370 10.5056 10.6467 10.9587 11.0258 11.2087 11.2829 11.6601 11.7396 12.9359 13.0036 13.7919 13.8973 16.4587 16.5470 16.8621 16.9990 17.1900 17.2454 18.1181 18.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3224 PWs) bands (ev): -70.5082 -70.5081 -47.5047 -47.5045 -39.3241 -39.3230 -34.8530 -34.8524 -34.8516 -34.8505 -21.8163 -21.8138 -14.0975 -14.0940 -14.0868 -14.0859 -6.6039 -6.6017 -6.5995 -6.5979 -5.5777 -5.5748 -5.5707 -5.5702 -5.5677 -5.5657 6.9126 6.9457 9.8902 9.8927 10.1899 10.2285 10.3757 10.4117 10.9534 11.0103 11.2251 11.3276 11.9259 12.0382 12.6347 12.7353 13.8678 13.9581 16.7140 16.8149 16.9041 17.1025 17.1502 17.2024 17.9483 18.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3219 PWs) bands (ev): -70.5081 -70.5081 -47.5047 -47.5046 -39.3242 -39.3229 -34.8531 -34.8527 -34.8517 -34.8502 -21.8166 -21.8138 -14.0981 -14.0924 -14.0893 -14.0877 -6.6053 -6.6015 -6.6003 -6.6002 -5.5792 -5.5764 -5.5722 -5.5714 -5.5670 -5.5650 7.0578 7.0744 9.9648 10.1307 10.3593 10.4690 10.8085 10.8382 10.9638 11.0236 11.2011 11.3333 11.6299 11.7185 12.2659 12.3025 13.6595 13.7947 16.2362 16.3150 16.8983 16.9334 17.1401 17.1718 17.5654 17.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0329 ev ! total energy = -547.72657308 Ry Harris-Foulkes estimate = -547.72657308 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.46126248 Ry hartree contribution = 126.92639462 Ry xc contribution = -120.61794260 Ry ewald contribution = -349.57376262 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HfSnPd.save init_run : 5.44s CPU 2.90s WALL ( 1 calls) electrons : 131.79s CPU 68.61s WALL ( 1 calls) Called by init_run: wfcinit : 4.29s CPU 2.24s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 108.06s CPU 56.18s WALL ( 9 calls) sum_band : 20.47s CPU 10.73s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.05s WALL ( 10 calls) newd : 3.20s CPU 1.68s WALL ( 10 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.13s WALL ( 836 calls) cegterg : 105.62s CPU 54.92s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.23s CPU 2.15s WALL ( 396 calls) addusdens : 1.82s CPU 1.00s WALL ( 9 calls) Called by *egterg: h_psi : 74.18s CPU 38.95s WALL ( 1592 calls) s_psi : 3.00s CPU 1.52s WALL ( 1592 calls) g_psi : 0.04s CPU 0.04s WALL ( 1152 calls) cdiaghg : 25.58s CPU 12.99s WALL ( 1548 calls) cegterg:over : 2.35s CPU 1.21s WALL ( 1152 calls) cegterg:upda : 1.71s CPU 0.89s WALL ( 1152 calls) cegterg:last : 0.71s CPU 0.37s WALL ( 396 calls) cdiaghg:chol : 1.40s CPU 0.70s WALL ( 1548 calls) cdiaghg:inve : 0.82s CPU 0.40s WALL ( 1548 calls) cdiaghg:para : 1.32s CPU 0.68s WALL ( 3096 calls) Called by h_psi: h_psi:vloc : 67.56s CPU 35.52s WALL ( 1592 calls) h_psi:vnl : 6.51s CPU 3.38s WALL ( 1592 calls) add_vuspsi : 3.98s CPU 2.07s WALL ( 1592 calls) General routines calbec : 3.25s CPU 1.72s WALL ( 1988 calls) fft : 0.36s CPU 0.19s WALL ( 294 calls) ffts : 0.06s CPU 0.04s WALL ( 76 calls) fftw : 75.43s CPU 39.60s WALL ( 259292 calls) interpolate : 0.12s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 32.94s CPU 17.29s WALL ( 259662 calls) PWSCF : 2m22.13s CPU 1m17.41s WALL This run was terminated on: 4: 1:25 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=