Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:51 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Rh.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 46 28 8 1267 594 95 Max 47 29 9 1272 606 99 Sum 1675 1027 301 45671 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 8.1938 a.u. unit-cell volume = 388.9940 (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 = 55.0000 Ry charge density cutoff = 364.0000 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)= 8.193812 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 1.00) Rh 17.00 102.90550 Rh( 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: 45671 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 160, 52) NL pseudopotentials 0.12 Mb ( 80, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1268) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 160, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.16 Mb ( 102, 2, 52) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.99709, renormalised to 44.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 13.5 secs total energy = -506.74266367 Ry Harris-Foulkes estimate = -507.47435115 Ry estimated scf accuracy < 0.86598407 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -505.32409231 Ry Harris-Foulkes estimate = -510.48353119 Ry estimated scf accuracy < 27.82660313 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.4 total cpu time spent up to now is 30.6 secs total energy = -507.35591708 Ry Harris-Foulkes estimate = -507.37945495 Ry estimated scf accuracy < 0.09816404 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs total energy = -507.35539453 Ry Harris-Foulkes estimate = -507.36314682 Ry estimated scf accuracy < 0.03188521 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 2.3 total cpu time spent up to now is 42.4 secs total energy = -507.35937418 Ry Harris-Foulkes estimate = -507.35941799 Ry estimated scf accuracy < 0.00037413 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 4.2 total cpu time spent up to now is 50.9 secs total energy = -507.35948652 Ry Harris-Foulkes estimate = -507.35950813 Ry estimated scf accuracy < 0.00006470 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.2 total cpu time spent up to now is 56.5 secs total energy = -507.35949685 Ry Harris-Foulkes estimate = -507.35949761 Ry estimated scf accuracy < 0.00000292 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 62.3 secs total energy = -507.35949736 Ry Harris-Foulkes estimate = -507.35949739 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.4 total cpu time spent up to now is 68.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -61.9836 -61.9836 -39.2938 -39.2938 -32.5976 -32.5976 -28.7021 -28.7021 -28.7021 -28.7021 -16.8670 -16.8670 -14.7733 -14.7733 -14.7733 -14.7733 -5.5171 -5.5171 -5.5171 -5.5171 -4.5279 -4.5279 -4.4850 -4.4850 -4.4850 -4.4850 6.2636 6.2636 11.7041 11.7041 11.8150 11.8150 11.8150 11.8150 12.8711 12.8711 12.8711 12.8711 16.5052 16.5052 16.5052 16.5052 16.6636 16.6636 18.0945 18.0945 18.0945 18.0945 19.6845 19.6845 21.2939 21.2940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2698 PWs) bands (ev): -61.9835 -61.9835 -39.2931 -39.2931 -32.5976 -32.5976 -28.7023 -28.7023 -28.7021 -28.7021 -16.8682 -16.8682 -14.7763 -14.7763 -14.7740 -14.7738 -5.5217 -5.5217 -5.5206 -5.5135 -4.5310 -4.5310 -4.4891 -4.4859 -4.4859 -4.4815 6.4886 6.4886 11.7002 11.7002 11.8923 11.8923 11.9333 11.9684 12.9705 12.9977 12.9977 13.0279 16.1102 16.1102 16.3289 16.3529 16.4352 16.4352 17.5368 17.5368 17.5639 17.5732 19.9438 19.9438 20.5371 20.5371 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 0.9995 0.9995 0.0002 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 ( 2674 PWs) bands (ev): -61.9834 -61.9834 -39.2923 -39.2923 -32.5977 -32.5977 -28.7027 -28.7027 -28.7021 -28.7021 -16.8712 -16.8712 -14.7830 -14.7830 -14.7756 -14.7754 -5.5331 -5.5331 -5.5221 -5.5132 -4.5394 -4.5394 -4.4913 -4.4878 -4.4878 -4.4819 7.0626 7.0626 11.6140 11.6140 12.2400 12.2400 12.2715 12.3328 13.3184 13.3624 13.3624 13.4323 15.2483 15.2483 15.7145 15.7512 15.7512 15.7835 16.7304 16.7304 16.7580 16.7649 18.0830 18.0830 21.2927 21.2927 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 ( 2677 PWs) bands (ev): -61.9834 -61.9834 -39.2920 -39.2920 -32.5978 -32.5978 -28.7031 -28.7031 -28.7021 -28.7021 -16.8737 -16.8737 -14.7883 -14.7883 -14.7768 -14.7767 -5.5427 -5.5427 -5.5203 -5.5164 -4.5469 -4.5469 -4.4902 -4.4887 -4.4887 -4.4860 7.6229 7.6229 11.5897 11.5897 12.6232 12.6232 12.6409 12.6806 13.8488 13.8488 13.8802 14.0128 14.5597 14.5597 14.8221 14.8939 14.8939 14.9268 16.2245 16.2245 16.2965 16.3048 16.7540 16.7540 21.5655 21.5655 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 0.3088 0.3088 0.0022 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2698 PWs) bands (ev): -61.9835 -61.9835 -39.2931 -39.2931 -32.5976 -32.5976 -28.7023 -28.7023 -28.7021 -28.7021 -16.8682 -16.8682 -14.7763 -14.7763 -14.7740 -14.7738 -5.5217 -5.5217 -5.5206 -5.5135 -4.5310 -4.5310 -4.4891 -4.4859 -4.4859 -4.4815 6.4886 6.4886 11.7002 11.7002 11.8923 11.8923 11.9333 11.9684 12.9705 12.9977 12.9977 13.0279 16.1102 16.1102 16.3289 16.3529 16.4352 16.4352 17.5368 17.5368 17.5639 17.5732 19.9438 19.9438 20.5371 20.5371 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 0.9995 0.9995 0.0002 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 ( 2693 PWs) bands (ev): -61.9835 -61.9835 -39.2929 -39.2929 -32.5976 -32.5976 -28.7022 -28.7022 -28.7022 -28.7022 -16.8686 -16.8686 -14.7774 -14.7774 -14.7738 -14.7738 -5.5233 -5.5233 -5.5172 -5.5172 -4.5320 -4.5320 -4.4890 -4.4890 -4.4830 -4.4830 6.5613 6.5613 11.5040 11.5040 12.0396 12.0396 12.1030 12.1030 12.9187 12.9187 13.1232 13.1232 16.0843 16.0843 16.1729 16.1729 16.4878 16.4878 16.8020 16.8020 18.0918 18.0918 20.3458 20.3458 20.6757 20.6761 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 0.9999 0.9999 0.9519 0.9519 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 0.2916 ( 2683 PWs) bands (ev): -61.9834 -61.9834 -39.2924 -39.2924 -32.5978 -32.5977 -28.7027 -28.7027 -28.7023 -28.7023 -16.8709 -16.8706 -14.7822 -14.7819 -14.7753 -14.7750 -5.5319 -5.5283 -5.5250 -5.5157 -4.5391 -4.5380 -4.4925 -4.4897 -4.4859 -4.4820 7.0144 7.0172 11.3798 11.3805 12.3493 12.3613 12.4309 12.4576 13.0917 13.1283 13.4042 13.4354 15.3049 15.3357 15.6694 15.6746 15.8756 15.9459 16.4308 16.4410 17.5429 17.5461 18.8939 18.9185 20.4961 20.5063 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 ( 2687 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2921 -32.5979 -32.5978 -28.7032 -28.7031 -28.7024 -28.7024 -16.8735 -16.8728 -14.7869 -14.7864 -14.7773 -14.7770 -5.5408 -5.5402 -5.5244 -5.5180 -4.5469 -4.5456 -4.4944 -4.4909 -4.4871 -4.4842 7.5891 7.5972 11.5054 11.5069 12.5609 12.5751 12.7736 12.7912 13.5496 13.5855 13.7629 13.8163 14.3556 14.4084 15.0229 15.0703 15.3056 15.3767 16.2271 16.2784 16.6858 16.7078 17.1878 17.2268 20.5245 20.5532 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 0.2698 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2670 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2917 -32.5979 -32.5978 -28.7033 -28.7032 -28.7024 -28.7024 -16.8743 -16.8735 -14.7882 -14.7878 -14.7779 -14.7779 -5.5444 -5.5429 -5.5219 -5.5205 -4.5490 -4.5481 -4.4934 -4.4926 -4.4863 -4.4853 7.7943 7.8058 11.7190 11.7229 12.5380 12.5399 12.7838 12.8103 13.7863 13.8283 13.9738 13.9884 14.1442 14.2060 14.7527 14.7662 15.0072 15.0499 16.1648 16.2249 16.2877 16.2913 16.8425 16.8944 20.3410 20.3613 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 0.9729 0.3028 0.0043 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2676 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2920 -32.5978 -32.5978 -28.7031 -28.7029 -28.7023 -28.7023 -16.8729 -16.8722 -14.7854 -14.7851 -14.7770 -14.7768 -5.5384 -5.5370 -5.5245 -5.5161 -4.5445 -4.5432 -4.4937 -4.4911 -4.4871 -4.4824 7.4067 7.4144 11.6065 11.6194 12.3941 12.4271 12.5630 12.5876 13.3979 13.4628 13.6755 13.7524 14.5658 14.6162 15.3567 15.3754 15.4409 15.4890 16.2886 16.3031 16.5370 16.5736 18.0226 18.0407 20.1615 20.1757 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 0.0040 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2675 PWs) bands (ev): -61.9834 -61.9834 -39.2925 -39.2925 -32.5977 -32.5976 -28.7025 -28.7025 -28.7022 -28.7021 -16.8701 -16.8698 -14.7802 -14.7800 -14.7751 -14.7748 -5.5279 -5.5273 -5.5234 -5.5137 -4.5364 -4.5352 -4.4918 -4.4874 -4.4869 -4.4809 6.8285 6.8312 11.5822 11.5940 12.0312 12.0572 12.2767 12.2992 13.0582 13.1068 13.2658 13.3187 15.5331 15.5539 15.8873 15.8939 16.3382 16.3795 16.5531 16.5612 17.2783 17.2849 19.9000 19.9207 19.9432 19.9672 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2674 PWs) bands (ev): -61.9834 -61.9834 -39.2923 -39.2923 -32.5977 -32.5977 -28.7027 -28.7027 -28.7021 -28.7021 -16.8712 -16.8712 -14.7830 -14.7830 -14.7756 -14.7754 -5.5331 -5.5331 -5.5221 -5.5132 -4.5394 -4.5394 -4.4913 -4.4878 -4.4878 -4.4819 7.0626 7.0626 11.6140 11.6140 12.2400 12.2400 12.2715 12.3328 13.3184 13.3624 13.3624 13.4323 15.2483 15.2483 15.7145 15.7512 15.7512 15.7835 16.7304 16.7304 16.7580 16.7649 18.0830 18.0830 21.2927 21.2927 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 ( 2683 PWs) bands (ev): -61.9834 -61.9834 -39.2924 -39.2924 -32.5978 -32.5977 -28.7027 -28.7027 -28.7023 -28.7023 -16.8709 -16.8706 -14.7822 -14.7819 -14.7753 -14.7750 -5.5319 -5.5283 -5.5250 -5.5157 -4.5391 -4.5380 -4.4925 -4.4897 -4.4860 -4.4820 7.0144 7.0172 11.3798 11.3805 12.3493 12.3613 12.4309 12.4576 13.0917 13.1283 13.4042 13.4354 15.3049 15.3357 15.6694 15.6746 15.8756 15.9459 16.4308 16.4410 17.5429 17.5461 18.8939 18.9186 20.4961 20.5063 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 ( 2662 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5979 -32.5979 -28.7030 -28.7030 -28.7026 -28.7026 -16.8713 -16.8713 -14.7843 -14.7843 -14.7749 -14.7749 -5.5330 -5.5330 -5.5237 -5.5237 -4.5422 -4.5422 -4.4924 -4.4924 -4.4848 -4.4848 7.3019 7.3019 11.0512 11.0512 12.7992 12.7992 12.8650 12.8650 13.0465 13.0465 13.5361 13.5361 14.8726 14.8726 15.4273 15.4273 15.4888 15.4888 16.4846 16.4846 18.0893 18.0893 18.9608 18.9608 19.0770 19.0770 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 ( 2684 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5981 -28.7037 -28.7035 -28.7028 -28.7027 -16.8730 -16.8724 -14.7867 -14.7862 -14.7768 -14.7765 -5.5404 -5.5369 -5.5313 -5.5236 -4.5488 -4.5475 -4.4962 -4.4923 -4.4867 -4.4859 7.7481 7.7565 11.0699 11.0743 12.9921 13.0312 13.1079 13.1092 13.3498 13.3949 13.6953 13.7119 14.0790 14.1471 15.1624 15.1924 15.3073 15.3874 16.4383 16.4558 17.2450 17.2696 17.5670 17.6032 19.0460 19.0497 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 ( 2668 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2914 -32.5982 -32.5981 -28.7039 -28.7036 -28.7028 -28.7027 -16.8742 -16.8731 -14.7869 -14.7860 -14.7794 -14.7790 -5.5438 -5.5425 -5.5282 -5.5259 -4.5513 -4.5501 -4.4979 -4.4937 -4.4866 -4.4854 8.0022 8.0198 11.5601 11.5735 12.5656 12.5777 13.1379 13.1913 13.4258 13.5143 13.6419 13.6928 14.2288 14.2899 15.0101 15.0545 15.0565 15.1553 16.2483 16.3185 16.4378 16.4916 17.0409 17.0944 19.1872 19.2048 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 0.0719 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2674 PWs) bands (ev): -61.9834 -61.9834 -39.2917 -39.2917 -32.5981 -32.5979 -28.7036 -28.7033 -28.7027 -28.7026 -16.8742 -16.8730 -14.7864 -14.7857 -14.7793 -14.7793 -5.5439 -5.5401 -5.5274 -5.5221 -4.5493 -4.5481 -4.4960 -4.4952 -4.4866 -4.4836 7.8314 7.8483 11.9278 11.9349 12.3258 12.3282 12.7776 12.8267 13.5115 13.5375 13.8323 13.8690 14.1056 14.1370 15.0037 15.0166 15.1667 15.2070 16.1809 16.2241 16.2654 16.2937 17.8666 17.8879 19.0238 19.0496 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 0.9170 0.3147 0.0216 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2676 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2920 -32.5978 -32.5978 -28.7031 -28.7029 -28.7023 -28.7023 -16.8729 -16.8722 -14.7854 -14.7851 -14.7770 -14.7768 -5.5384 -5.5370 -5.5245 -5.5161 -4.5445 -4.5432 -4.4937 -4.4911 -4.4871 -4.4824 7.4067 7.4144 11.6065 11.6194 12.3941 12.4271 12.5630 12.5876 13.3979 13.4628 13.6755 13.7524 14.5658 14.6162 15.3567 15.3754 15.4409 15.4890 16.2886 16.3031 16.5370 16.5736 18.0226 18.0407 20.1615 20.1757 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 0.0040 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2677 PWs) bands (ev): -61.9834 -61.9834 -39.2920 -39.2920 -32.5978 -32.5978 -28.7031 -28.7031 -28.7021 -28.7021 -16.8737 -16.8737 -14.7883 -14.7883 -14.7768 -14.7767 -5.5427 -5.5427 -5.5203 -5.5164 -4.5469 -4.5469 -4.4902 -4.4887 -4.4887 -4.4860 7.6229 7.6229 11.5897 11.5897 12.6232 12.6232 12.6409 12.6806 13.8488 13.8488 13.8802 14.0128 14.5597 14.5597 14.8221 14.8939 14.8939 14.9268 16.2245 16.2245 16.2966 16.3048 16.7540 16.7540 21.5655 21.5656 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 0.3087 0.3087 0.0022 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2687 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2921 -32.5979 -32.5978 -28.7032 -28.7031 -28.7024 -28.7024 -16.8735 -16.8728 -14.7869 -14.7864 -14.7773 -14.7770 -5.5408 -5.5402 -5.5244 -5.5180 -4.5469 -4.5456 -4.4944 -4.4909 -4.4871 -4.4842 7.5891 7.5972 11.5054 11.5069 12.5609 12.5750 12.7736 12.7912 13.5496 13.5855 13.7629 13.8163 14.3556 14.4084 15.0229 15.0702 15.3056 15.3767 16.2271 16.2784 16.6858 16.7078 17.1878 17.2268 20.5245 20.5532 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 0.2699 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2684 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5981 -28.7037 -28.7035 -28.7028 -28.7027 -16.8730 -16.8724 -14.7867 -14.7862 -14.7768 -14.7765 -5.5404 -5.5369 -5.5313 -5.5236 -4.5488 -4.5475 -4.4962 -4.4923 -4.4867 -4.4859 7.7481 7.7565 11.0699 11.0743 12.9921 13.0312 13.1079 13.1092 13.3498 13.3948 13.6953 13.7119 14.0790 14.1471 15.1624 15.1924 15.3073 15.3874 16.4383 16.4558 17.2450 17.2696 17.5670 17.6032 19.0460 19.0497 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 ( 2674 PWs) bands (ev): -61.9834 -61.9834 -39.2914 -39.2914 -32.5983 -32.5983 -28.7041 -28.7041 -28.7029 -28.7029 -16.8727 -16.8727 -14.7875 -14.7875 -14.7759 -14.7759 -5.5405 -5.5405 -5.5306 -5.5306 -4.5512 -4.5512 -4.4938 -4.4938 -4.4881 -4.4881 7.9973 7.9973 10.8238 10.8238 13.1135 13.1135 13.4244 13.4244 13.5874 13.5874 13.7087 13.7087 13.8017 13.8017 15.2922 15.2922 15.3495 15.3495 16.5793 16.5793 17.3493 17.3493 17.4039 17.4039 18.0995 18.0995 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 ( 2666 PWs) bands (ev): -61.9833 -61.9833 -39.2912 -39.2912 -32.5984 -32.5983 -28.7043 -28.7041 -28.7030 -28.7029 -16.8735 -16.8728 -14.7874 -14.7869 -14.7775 -14.7772 -5.5429 -5.5407 -5.5340 -5.5283 -4.5527 -4.5517 -4.4974 -4.4924 -4.4885 -4.4869 8.1077 8.1200 11.0182 11.0257 13.0191 13.0923 13.2278 13.2454 13.4258 13.5349 13.6114 13.6296 14.1852 14.2521 15.1569 15.2902 15.3335 15.3784 16.3818 16.4115 16.7170 16.7629 16.9862 17.0487 18.5358 18.5514 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 ( 2668 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2914 -32.5982 -32.5981 -28.7039 -28.7036 -28.7028 -28.7027 -16.8742 -16.8731 -14.7869 -14.7860 -14.7794 -14.7790 -5.5438 -5.5425 -5.5282 -5.5259 -4.5513 -4.5501 -4.4979 -4.4937 -4.4866 -4.4854 8.0022 8.0198 11.5602 11.5735 12.5656 12.5777 13.1380 13.1913 13.4258 13.5143 13.6418 13.6928 14.2288 14.2899 15.0101 15.0545 15.0565 15.1553 16.2483 16.3185 16.4378 16.4916 17.0409 17.0944 19.1872 19.2048 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 0.0719 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2670 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2917 -32.5979 -32.5978 -28.7033 -28.7032 -28.7024 -28.7024 -16.8743 -16.8735 -14.7882 -14.7877 -14.7779 -14.7779 -5.5444 -5.5429 -5.5219 -5.5205 -4.5490 -4.5481 -4.4934 -4.4926 -4.4863 -4.4853 7.7943 7.8058 11.7190 11.7229 12.5380 12.5399 12.7838 12.8103 13.7863 13.8283 13.9738 13.9884 14.1442 14.2060 14.7527 14.7662 15.0072 15.0499 16.1648 16.2249 16.2877 16.2913 16.8425 16.8944 20.3410 20.3613 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 0.9729 0.3027 0.0043 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2683 PWs) bands (ev): -61.9834 -61.9834 -39.2924 -39.2924 -32.5978 -32.5977 -28.7027 -28.7027 -28.7023 -28.7023 -16.8709 -16.8706 -14.7822 -14.7819 -14.7753 -14.7750 -5.5319 -5.5283 -5.5250 -5.5157 -4.5391 -4.5380 -4.4925 -4.4897 -4.4860 -4.4820 7.0144 7.0172 11.3798 11.3805 12.3493 12.3613 12.4309 12.4576 13.0917 13.1283 13.4042 13.4354 15.3049 15.3357 15.6694 15.6746 15.8756 15.9459 16.4308 16.4410 17.5429 17.5461 18.8939 18.9186 20.4961 20.5063 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 ( 2675 PWs) bands (ev): -61.9834 -61.9834 -39.2925 -39.2925 -32.5977 -32.5976 -28.7025 -28.7025 -28.7022 -28.7021 -16.8701 -16.8698 -14.7802 -14.7800 -14.7751 -14.7748 -5.5279 -5.5272 -5.5234 -5.5137 -4.5364 -4.5352 -4.4918 -4.4874 -4.4869 -4.4809 6.8285 6.8312 11.5822 11.5940 12.0312 12.0572 12.2767 12.2992 13.0582 13.1068 13.2658 13.3187 15.5331 15.5539 15.8873 15.8939 16.3382 16.3795 16.5531 16.5612 17.2783 17.2849 19.9000 19.9206 19.9432 19.9672 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2682 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2920 -32.5980 -32.5979 -28.7032 -28.7030 -28.7025 -28.7025 -16.8727 -16.8720 -14.7853 -14.7848 -14.7770 -14.7766 -5.5384 -5.5341 -5.5289 -5.5188 -4.5454 -4.5437 -4.4952 -4.4920 -4.4866 -4.4831 7.4709 7.4794 11.3309 11.3416 12.6601 12.7071 12.7526 12.7630 13.2880 13.3370 13.6515 13.6895 14.4253 14.5037 15.3322 15.3825 15.4072 15.4769 16.3521 16.3740 16.8845 16.9030 18.6618 18.6728 19.0878 19.1272 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 ( 2685 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5980 -28.7037 -28.7034 -28.7027 -28.7027 -16.8742 -16.8731 -14.7868 -14.7861 -14.7792 -14.7789 -5.5439 -5.5411 -5.5286 -5.5226 -4.5503 -4.5487 -4.4974 -4.4935 -4.4872 -4.4843 7.8868 7.9029 11.6665 11.6850 12.4349 12.4648 12.9674 13.0865 13.6084 13.6526 13.7269 13.8155 14.0379 14.1417 14.9186 14.9752 15.1578 15.2335 16.2356 16.2962 16.3661 16.4368 17.3212 17.3566 19.2662 19.2997 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 0.1654 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2687 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2921 -32.5979 -32.5978 -28.7032 -28.7031 -28.7024 -28.7024 -16.8735 -16.8728 -14.7869 -14.7864 -14.7773 -14.7770 -5.5408 -5.5402 -5.5244 -5.5180 -4.5469 -4.5456 -4.4944 -4.4909 -4.4871 -4.4842 7.5891 7.5972 11.5054 11.5069 12.5609 12.5751 12.7736 12.7912 13.5496 13.5855 13.7629 13.8163 14.3556 14.4084 15.0229 15.0702 15.3056 15.3767 16.2271 16.2784 16.6858 16.7078 17.1878 17.2268 20.5245 20.5531 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 0.2698 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2676 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2920 -32.5978 -32.5978 -28.7031 -28.7029 -28.7023 -28.7023 -16.8729 -16.8722 -14.7854 -14.7851 -14.7771 -14.7768 -5.5384 -5.5370 -5.5245 -5.5161 -4.5445 -4.5432 -4.4937 -4.4911 -4.4871 -4.4824 7.4067 7.4144 11.6065 11.6194 12.3941 12.4271 12.5630 12.5876 13.3979 13.4628 13.6755 13.7524 14.5658 14.6162 15.3567 15.3754 15.4409 15.4890 16.2886 16.3031 16.5370 16.5736 18.0226 18.0407 20.1615 20.1757 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 0.0040 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2682 PWs) bands (ev): -61.9834 -61.9834 -39.2921 -39.2920 -32.5980 -32.5979 -28.7032 -28.7030 -28.7025 -28.7025 -16.8727 -16.8720 -14.7853 -14.7848 -14.7770 -14.7766 -5.5384 -5.5341 -5.5289 -5.5188 -4.5454 -4.5437 -4.4952 -4.4920 -4.4866 -4.4831 7.4709 7.4794 11.3309 11.3416 12.6601 12.7071 12.7526 12.7630 13.2880 13.3370 13.6515 13.6895 14.4253 14.5037 15.3322 15.3825 15.4072 15.4769 16.3521 16.3740 16.8845 16.9030 18.6618 18.6728 19.0878 19.1272 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 ( 2684 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5981 -28.7037 -28.7035 -28.7028 -28.7027 -16.8730 -16.8724 -14.7867 -14.7862 -14.7768 -14.7765 -5.5404 -5.5369 -5.5313 -5.5236 -4.5488 -4.5475 -4.4962 -4.4923 -4.4867 -4.4859 7.7481 7.7565 11.0699 11.0743 12.9921 13.0312 13.1079 13.1092 13.3498 13.3948 13.6953 13.7119 14.0790 14.1471 15.1624 15.1924 15.3073 15.3874 16.4383 16.4558 17.2450 17.2696 17.5670 17.6032 19.0460 19.0497 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 ( 2678 PWs) bands (ev): -61.9834 -61.9834 -39.2915 -39.2914 -32.5983 -32.5982 -28.7041 -28.7038 -28.7029 -28.7029 -16.8738 -16.8728 -14.7869 -14.7862 -14.7785 -14.7782 -5.5432 -5.5378 -5.5364 -5.5257 -4.5520 -4.5505 -4.4987 -4.4924 -4.4889 -4.4853 8.0320 8.0472 11.2158 11.2286 12.7770 12.8489 13.1492 13.2990 13.3628 13.4685 13.8455 13.9732 14.0518 14.0955 15.0553 15.1164 15.2197 15.2762 16.3727 16.3958 16.5187 16.5890 17.3742 17.4206 18.4551 18.4810 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 ( 2673 PWs) bands (ev): -61.9834 -61.9833 -39.2914 -39.2914 -32.5983 -32.5981 -28.7041 -28.7037 -28.7029 -28.7029 -16.8743 -16.8731 -14.7860 -14.7849 -14.7806 -14.7803 -5.5435 -5.5417 -5.5338 -5.5257 -4.5524 -4.5508 -4.4998 -4.4932 -4.4890 -4.4841 8.0893 8.1097 11.7573 11.7913 12.1989 12.2309 13.0896 13.1883 13.5891 13.6137 13.7468 13.8821 14.3074 14.3555 14.8241 14.8705 15.0750 15.1832 16.2261 16.2712 16.3399 16.4105 17.2243 17.2796 18.5967 18.6145 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 0.2839 0.0142 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2685 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5980 -28.7037 -28.7034 -28.7027 -28.7027 -16.8742 -16.8731 -14.7868 -14.7861 -14.7792 -14.7789 -5.5439 -5.5411 -5.5286 -5.5226 -4.5503 -4.5487 -4.4974 -4.4935 -4.4872 -4.4843 7.8868 7.9029 11.6665 11.6850 12.4349 12.4648 12.9674 13.0865 13.6084 13.6526 13.7269 13.8154 14.0379 14.1417 14.9186 14.9752 15.1578 15.2335 16.2356 16.2962 16.3661 16.4368 17.3212 17.3566 19.2662 19.2997 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 0.1654 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2670 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2917 -32.5979 -32.5978 -28.7034 -28.7032 -28.7024 -28.7023 -16.8743 -16.8735 -14.7882 -14.7877 -14.7779 -14.7779 -5.5444 -5.5429 -5.5219 -5.5205 -4.5490 -4.5481 -4.4934 -4.4926 -4.4863 -4.4853 7.7943 7.8058 11.7190 11.7229 12.5380 12.5399 12.7838 12.8103 13.7863 13.8283 13.9738 13.9884 14.1442 14.2060 14.7527 14.7662 15.0072 15.0499 16.1648 16.2249 16.2877 16.2913 16.8425 16.8944 20.3410 20.3613 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 0.9728 0.3028 0.0043 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2685 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5980 -28.7037 -28.7034 -28.7027 -28.7027 -16.8742 -16.8731 -14.7868 -14.7861 -14.7792 -14.7789 -5.5439 -5.5411 -5.5286 -5.5226 -4.5503 -4.5487 -4.4974 -4.4935 -4.4872 -4.4843 7.8868 7.9029 11.6665 11.6850 12.4349 12.4648 12.9674 13.0865 13.6084 13.6526 13.7269 13.8154 14.0379 14.1417 14.9186 14.9752 15.1578 15.2335 16.2356 16.2962 16.3661 16.4369 17.3212 17.3566 19.2662 19.2997 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 0.1654 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2678 PWs) bands (ev): -61.9834 -61.9834 -39.2915 -39.2914 -32.5983 -32.5982 -28.7041 -28.7038 -28.7029 -28.7029 -16.8738 -16.8728 -14.7869 -14.7862 -14.7785 -14.7782 -5.5432 -5.5378 -5.5364 -5.5257 -4.5520 -4.5505 -4.4987 -4.4924 -4.4889 -4.4853 8.0320 8.0472 11.2158 11.2286 12.7770 12.8489 13.1492 13.2990 13.3628 13.4685 13.8455 13.9732 14.0518 14.0955 15.0553 15.1164 15.2197 15.2762 16.3727 16.3958 16.5188 16.5890 17.3742 17.4207 18.4551 18.4809 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 ( 2666 PWs) bands (ev): -61.9833 -61.9833 -39.2912 -39.2912 -32.5984 -32.5983 -28.7043 -28.7041 -28.7030 -28.7029 -16.8735 -16.8728 -14.7874 -14.7869 -14.7775 -14.7772 -5.5429 -5.5407 -5.5340 -5.5283 -4.5527 -4.5517 -4.4974 -4.4924 -4.4885 -4.4869 8.1077 8.1200 11.0182 11.0257 13.0191 13.0923 13.2278 13.2454 13.4258 13.5349 13.6114 13.6296 14.1852 14.2520 15.1569 15.2902 15.3335 15.3784 16.3818 16.4115 16.7170 16.7629 16.9862 17.0487 18.5358 18.5514 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 ( 2668 PWs) bands (ev): -61.9833 -61.9833 -39.2915 -39.2914 -32.5982 -32.5981 -28.7039 -28.7036 -28.7028 -28.7027 -16.8742 -16.8731 -14.7869 -14.7860 -14.7794 -14.7790 -5.5438 -5.5425 -5.5282 -5.5259 -4.5513 -4.5501 -4.4979 -4.4937 -4.4866 -4.4854 8.0022 8.0198 11.5602 11.5735 12.5656 12.5777 13.1379 13.1913 13.4258 13.5143 13.6418 13.6928 14.2288 14.2899 15.0101 15.0545 15.0565 15.1553 16.2483 16.3186 16.4378 16.4916 17.0409 17.0944 19.1872 19.2048 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 0.0719 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2685 PWs) bands (ev): -61.9834 -61.9834 -39.2918 -39.2918 -32.5981 -32.5980 -28.7037 -28.7034 -28.7027 -28.7027 -16.8742 -16.8731 -14.7868 -14.7861 -14.7792 -14.7789 -5.5439 -5.5411 -5.5286 -5.5226 -4.5503 -4.5487 -4.4974 -4.4935 -4.4872 -4.4843 7.8868 7.9029 11.6665 11.6850 12.4349 12.4648 12.9674 13.0865 13.6084 13.6526 13.7269 13.8154 14.0379 14.1417 14.9186 14.9752 15.1578 15.2335 16.2356 16.2962 16.3661 16.4368 17.3212 17.3566 19.2662 19.2997 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 0.1653 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2674 PWs) bands (ev): -61.9834 -61.9834 -39.2917 -39.2917 -32.5981 -32.5979 -28.7036 -28.7033 -28.7027 -28.7026 -16.8742 -16.8730 -14.7864 -14.7857 -14.7793 -14.7793 -5.5439 -5.5401 -5.5274 -5.5221 -4.5493 -4.5481 -4.4960 -4.4952 -4.4866 -4.4836 7.8314 7.8483 11.9278 11.9349 12.3258 12.3282 12.7776 12.8267 13.5115 13.5374 13.8323 13.8690 14.1056 14.1370 15.0037 15.0166 15.1667 15.2070 16.1809 16.2241 16.2654 16.2937 17.8666 17.8879 19.0238 19.0496 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 0.9169 0.3147 0.0216 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2673 PWs) bands (ev): -61.9834 -61.9833 -39.2914 -39.2914 -32.5983 -32.5981 -28.7041 -28.7037 -28.7029 -28.7029 -16.8743 -16.8731 -14.7859 -14.7849 -14.7806 -14.7803 -5.5435 -5.5417 -5.5338 -5.5257 -4.5524 -4.5508 -4.4998 -4.4932 -4.4890 -4.4841 8.0893 8.1097 11.7573 11.7913 12.1990 12.2309 13.0896 13.1883 13.5891 13.6137 13.7468 13.8821 14.3074 14.3555 14.8241 14.8705 15.0750 15.1832 16.2261 16.2712 16.3399 16.4105 17.2243 17.2796 18.5967 18.6145 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 0.2838 0.0142 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.2135 ev ! total energy = -507.35949739 Ry Harris-Foulkes estimate = -507.35949739 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.80036661 Ry hartree contribution = 107.46866260 Ry xc contribution = -96.56531003 Ry ewald contribution = -358.46217839 Ry smearing contrib. (-TS) = -0.00030495 Ry convergence has been achieved in 9 iterations Writing output data file NbSnRh.save init_run : 5.31s CPU 2.78s WALL ( 1 calls) electrons : 118.12s CPU 61.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 2.26s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 96.21s CPU 50.04s WALL ( 9 calls) sum_band : 19.69s CPU 10.26s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.04s WALL ( 10 calls) newd : 2.18s CPU 1.13s WALL ( 10 calls) mix_rho : 0.08s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.11s WALL ( 836 calls) cegterg : 94.09s CPU 49.01s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.30s CPU 2.14s WALL ( 396 calls) addusdens : 0.91s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 64.70s CPU 33.94s WALL ( 1572 calls) s_psi : 2.69s CPU 1.42s WALL ( 1572 calls) g_psi : 0.06s CPU 0.03s WALL ( 1132 calls) cdiaghg : 25.39s CPU 12.73s WALL ( 1528 calls) cegterg:over : 2.00s CPU 1.02s WALL ( 1132 calls) cegterg:upda : 1.22s CPU 0.75s WALL ( 1132 calls) cegterg:last : 0.51s CPU 0.30s WALL ( 396 calls) cdiaghg:chol : 1.47s CPU 0.68s WALL ( 1528 calls) cdiaghg:inve : 0.73s CPU 0.40s WALL ( 1528 calls) cdiaghg:para : 1.11s CPU 0.66s WALL ( 3056 calls) Called by h_psi: h_psi:vloc : 58.42s CPU 30.76s WALL ( 1572 calls) h_psi:vnl : 6.18s CPU 3.14s WALL ( 1572 calls) add_vuspsi : 3.87s CPU 1.94s WALL ( 1572 calls) General routines calbec : 3.10s CPU 1.59s WALL ( 1968 calls) fft : 0.30s CPU 0.15s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 68.06s CPU 35.85s WALL ( 256128 calls) interpolate : 0.08s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 26.50s CPU 13.87s WALL ( 256498 calls) PWSCF : 2m 8.16s CPU 1m11.58s WALL This run was terminated on: 4:26: 2 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=