Program PWSCF v.5.1.1 starts on 16Jul2015 at 15: 5:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 21 6 1123 581 96 Max 34 22 7 1126 598 99 Sum 1071 695 213 35977 18891 3127 bravais-lattice index = 14 lattice parameter (alat) = 5.2005 a.u. unit-cell volume = 395.1424 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.200526 celldm(2)= 1.609375 celldm(3)= 1.745640 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.609375 0.000000 ) a(3) = ( 0.000000 0.000000 1.745640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621359 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572856 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Mo 14.00 95.94000 Mo( 1.00) Ir 9.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1145712), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2291424), wk = 0.0088889 k( 4) = ( 0.0000000 0.1242718 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1242718 0.1145712), wk = 0.0177778 k( 6) = ( 0.0000000 0.1242718 0.2291424), wk = 0.0177778 k( 7) = ( 0.0000000 0.2485437 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2485437 0.1145712), wk = 0.0177778 k( 9) = ( 0.0000000 0.2485437 0.2291424), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1145712), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2291424), wk = 0.0177778 k( 13) = ( 0.1111111 0.1242718 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1242718 0.1145712), wk = 0.0355556 k( 15) = ( 0.1111111 0.1242718 0.2291424), wk = 0.0355556 k( 16) = ( 0.1111111 0.2485437 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2485437 0.1145712), wk = 0.0355556 k( 18) = ( 0.1111111 0.2485437 0.2291424), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1145712), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2291424), wk = 0.0177778 k( 22) = ( 0.2222222 0.1242718 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1242718 0.1145712), wk = 0.0355556 k( 24) = ( 0.2222222 0.1242718 0.2291424), wk = 0.0355556 k( 25) = ( 0.2222222 0.2485437 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2485437 0.1145712), wk = 0.0355556 k( 27) = ( 0.2222222 0.2485437 0.2291424), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1145712), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2291424), wk = 0.0177778 k( 31) = ( 0.3333333 0.1242718 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1242718 0.1145712), wk = 0.0355556 k( 33) = ( 0.3333333 0.1242718 0.2291424), wk = 0.0355556 k( 34) = ( 0.3333333 0.2485437 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2485437 0.1145712), wk = 0.0355556 k( 36) = ( 0.3333333 0.2485437 0.2291424), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1145712), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2291424), wk = 0.0177778 k( 40) = ( 0.4444444 0.1242718 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1242718 0.1145712), wk = 0.0355556 k( 42) = ( 0.4444444 0.1242718 0.2291424), wk = 0.0355556 k( 43) = ( 0.4444444 0.2485437 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2485437 0.1145712), wk = 0.0355556 k( 45) = ( 0.4444444 0.2485437 0.2291424), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 35977 G-vectors FFT dimensions: ( 30, 48, 54) Smooth grid: 18891 G-vectors FFT dimensions: ( 24, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 168, 56) NL pseudopotentials 0.17 Mb ( 84, 136) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1126) G-vector shells 0.00 Mb ( 559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 168, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 45.99790, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 57.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 1.9 total cpu time spent up to now is 14.1 secs total energy = -387.95383654 Ry Harris-Foulkes estimate = -388.04487932 Ry estimated scf accuracy < 0.22825296 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 2.8 total cpu time spent up to now is 19.6 secs total energy = -387.96862614 Ry Harris-Foulkes estimate = -388.02171285 Ry estimated scf accuracy < 0.20543833 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 1.5 total cpu time spent up to now is 23.9 secs total energy = -387.98153173 Ry Harris-Foulkes estimate = -387.99182867 Ry estimated scf accuracy < 0.02207510 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 3.9 total cpu time spent up to now is 31.4 secs total energy = -387.98260217 Ry Harris-Foulkes estimate = -387.99115269 Ry estimated scf accuracy < 0.02024026 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 3.2 total cpu time spent up to now is 37.0 secs total energy = -387.98543305 Ry Harris-Foulkes estimate = -387.99072781 Ry estimated scf accuracy < 0.01757270 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 2.1 total cpu time spent up to now is 41.8 secs total energy = -387.98825008 Ry Harris-Foulkes estimate = -387.98854977 Ry estimated scf accuracy < 0.00120886 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 3.4 total cpu time spent up to now is 47.3 secs total energy = -387.98847365 Ry Harris-Foulkes estimate = -387.98849072 Ry estimated scf accuracy < 0.00005624 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 4.1 total cpu time spent up to now is 54.3 secs total energy = -387.98849745 Ry Harris-Foulkes estimate = -387.98849795 Ry estimated scf accuracy < 0.00000346 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-09, avg # of iterations = 3.9 total cpu time spent up to now is 61.0 secs total energy = -387.98849549 Ry Harris-Foulkes estimate = -387.98849955 Ry estimated scf accuracy < 0.00001914 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.53E-09, avg # of iterations = 3.4 total cpu time spent up to now is 67.0 secs total energy = -387.98849760 Ry Harris-Foulkes estimate = -387.98849762 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.8 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2369 PWs) bands (ev): -40.3978 -40.3978 -40.2842 -40.2842 -16.1801 -16.1801 -15.9234 -15.9234 -13.9253 -13.9253 -13.4800 -13.4800 -13.3525 -13.3525 -13.2820 -13.2820 11.4908 11.4908 13.8137 13.8137 14.2839 14.2839 14.8956 14.8956 14.9279 14.9279 17.5202 17.5202 17.8099 17.8099 17.9474 17.9474 18.4481 18.4481 18.5603 18.5603 18.5757 18.5757 19.2129 19.2129 19.3126 19.3126 19.5693 19.5693 19.6018 19.6018 20.1236 20.1236 21.3655 21.3655 22.8480 22.8480 23.1291 23.1291 23.4265 23.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1146 ( 2341 PWs) bands (ev): -40.3965 -40.3965 -40.2841 -40.2841 -16.1804 -16.1804 -15.9269 -15.9269 -13.9235 -13.9235 -13.4898 -13.4898 -13.3526 -13.3526 -13.2834 -13.2834 11.8439 11.8439 14.0172 14.0172 14.4511 14.4511 14.9338 14.9338 15.1864 15.1864 17.1932 17.1932 17.7639 17.7639 18.1151 18.1151 18.4313 18.4313 18.5717 18.5717 18.6930 18.6930 18.8348 18.8348 19.2900 19.2900 19.3727 19.3727 19.5566 19.5566 19.7709 19.7709 20.3506 20.3506 22.8756 22.8756 23.0830 23.0830 23.2041 23.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2291 ( 2350 PWs) bands (ev): -40.3950 -40.3950 -40.2848 -40.2848 -16.1813 -16.1813 -15.9328 -15.9328 -13.9207 -13.9207 -13.5059 -13.5059 -13.3530 -13.3530 -13.2860 -13.2860 12.6890 12.6890 14.0517 14.0517 14.8579 14.8579 15.0691 15.0691 15.8389 15.8389 16.5587 16.5587 17.6042 17.6042 17.7525 17.7525 18.0500 18.0500 18.3623 18.3623 18.7229 18.7229 18.9164 18.9164 19.0987 19.0987 19.3647 19.3647 19.4567 19.4567 19.7874 19.7874 19.9097 19.9097 21.6464 21.6464 21.8892 21.8892 22.3146 22.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243-0.0000 ( 2369 PWs) bands (ev): -40.3865 -40.3865 -40.2949 -40.2949 -16.1603 -16.1603 -15.9529 -15.9529 -13.8884 -13.8884 -13.5400 -13.5400 -13.3297 -13.3297 -13.2806 -13.2806 11.9103 11.9103 13.6970 13.6970 14.4040 14.4040 14.4648 14.4648 15.8106 15.8106 16.6064 16.6064 17.6924 17.6924 18.0129 18.0129 18.1745 18.1745 18.4244 18.4244 18.5255 18.5255 19.0859 19.0859 19.2372 19.2372 19.9243 19.9243 20.2135 20.2135 20.6420 20.6420 20.8845 20.8845 22.8404 22.8404 23.0232 23.0232 23.2332 23.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243 0.1146 ( 2350 PWs) bands (ev): -40.3855 -40.3855 -40.2948 -40.2948 -16.1613 -16.1613 -15.9563 -15.9563 -13.8880 -13.8880 -13.5483 -13.5483 -13.3307 -13.3307 -13.2804 -13.2804 12.2405 12.2405 13.8732 13.8732 14.5876 14.5876 14.7044 14.7044 15.9081 15.9081 16.5189 16.5189 17.7355 17.7355 17.9162 17.9162 18.1909 18.1909 18.3122 18.3122 18.5594 18.5594 18.9406 18.9406 19.1457 19.1457 19.6404 19.6404 19.8430 19.8430 20.2319 20.2319 20.6534 20.6534 22.5227 22.5228 22.9609 22.9609 23.1532 23.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243 0.2291 ( 2356 PWs) bands (ev): -40.3842 -40.3842 -40.2952 -40.2952 -16.1630 -16.1630 -15.9621 -15.9621 -13.8872 -13.8872 -13.5620 -13.5620 -13.3322 -13.3322 -13.2804 -13.2804 12.9820 12.9820 14.0488 14.0488 15.0239 15.0239 15.1750 15.1750 16.1308 16.1308 16.4144 16.4144 17.0911 17.0911 17.7082 17.7082 18.1152 18.1152 18.3185 18.3185 18.4990 18.4990 18.7141 18.7141 18.9106 18.9106 19.3717 19.3717 19.6500 19.6500 19.8442 19.8442 20.7122 20.7122 21.5724 21.5724 21.8180 21.8180 22.0495 22.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2485-0.0000 ( 2369 PWs) bands (ev): -40.3577 -40.3577 -40.3229 -40.3229 -16.1038 -16.1038 -16.0248 -16.0248 -13.7908 -13.7908 -13.6620 -13.6620 -13.3005 -13.3005 -13.2838 -13.2838 12.8958 12.8958 13.5009 13.5009 14.4856 14.4856 14.7190 14.7190 15.5789 15.5789 15.9572 15.9572 17.6538 17.6538 17.8760 17.8760 18.0038 18.0038 18.1733 18.1733 18.5526 18.5526 18.6460 18.6460 19.1717 19.1717 20.0483 20.0483 20.2746 20.2746 21.6090 21.6090 22.0344 22.0344 22.2568 22.2568 22.4799 22.4799 22.7111 22.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2485 0.1146 ( 2366 PWs) bands (ev): -40.3572 -40.3572 -40.3227 -40.3227 -16.1061 -16.1061 -16.0280 -16.0280 -13.7935 -13.7935 -13.6680 -13.6680 -13.3004 -13.3004 -13.2824 -13.2824 13.1717 13.1717 13.7141 13.7141 14.7313 14.7313 14.9429 14.9429 15.6219 15.6219 16.0554 16.0554 17.4175 17.4175 17.6682 17.6682 18.0534 18.0534 18.1876 18.1876 18.4431 18.4431 18.8228 18.8228 19.2143 19.2143 19.7890 19.7890 20.0215 20.0215 20.8635 20.8635 21.7406 21.7406 22.1280 22.1280 22.4261 22.4261 22.7032 22.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2485 0.2291 ( 2347 PWs) bands (ev): -40.3563 -40.3563 -40.3221 -40.3221 -16.1096 -16.1096 -16.0331 -16.0331 -13.7976 -13.7976 -13.6776 -13.6776 -13.3000 -13.3000 -13.2804 -13.2804 13.6768 13.6768 14.1052 14.1052 15.1972 15.1972 15.5623 15.5623 15.7240 15.7240 16.3039 16.3039 16.8626 16.8626 17.4059 17.4059 17.9824 17.9824 18.2321 18.2321 18.4835 18.4835 18.7537 18.7537 18.9433 18.9433 19.2521 19.2521 19.4520 19.4520 20.0085 20.0085 21.5243 21.5243 21.7739 21.7739 22.1600 22.1600 22.2860 22.2860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2345 PWs) bands (ev): -40.3851 -40.3851 -40.2721 -40.2721 -16.1933 -16.1933 -15.9466 -15.9466 -13.9127 -13.9127 -13.4851 -13.4851 -13.4340 -13.4340 -13.3466 -13.3466 11.8472 11.8472 14.1612 14.1612 14.6272 14.6272 14.9443 14.9443 15.1540 15.1540 17.3370 17.3370 17.5580 17.5580 17.8639 17.8639 18.3227 18.3227 18.4953 18.4953 18.5534 18.5534 19.1171 19.1171 19.3436 19.3436 19.6204 19.6204 19.7073 19.7073 19.8358 19.8358 20.4798 20.4798 23.0497 23.0497 23.2461 23.2461 23.3987 23.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1146 ( 2351 PWs) bands (ev): -40.3843 -40.3843 -40.2725 -40.2725 -16.1934 -16.1934 -15.9496 -15.9496 -13.9107 -13.9107 -13.4944 -13.4944 -13.4338 -13.4338 -13.3477 -13.3477 12.1837 12.1837 14.3656 14.3656 14.7892 14.7892 15.1411 15.1411 15.1985 15.1985 17.0604 17.0604 17.4762 17.4762 17.6636 17.6636 18.2711 18.2711 18.3660 18.3660 18.6192 18.6192 18.9076 18.9076 19.3079 19.3079 19.5740 19.5740 19.6541 19.6541 19.8609 19.8609 20.1424 20.1424 22.3571 22.3571 23.0043 23.0043 23.1569 23.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2291 ( 2361 PWs) bands (ev): -40.3832 -40.3832 -40.2731 -40.2731 -16.1935 -16.1935 -15.9547 -15.9547 -13.9071 -13.9071 -13.5094 -13.5094 -13.4338 -13.4338 -13.3495 -13.3495 13.0086 13.0086 14.4099 14.4099 15.1349 15.1349 15.3094 15.3094 15.8135 15.8135 16.3677 16.3677 16.9994 16.9994 17.3523 17.3523 17.6562 17.6562 18.2592 18.2592 18.5519 18.5519 18.8346 18.8346 19.2245 19.2245 19.5666 19.5666 19.9071 19.9071 20.0643 20.0643 20.1736 20.1736 21.6194 21.6194 22.1392 22.1392 22.7616 22.7616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243-0.0000 ( 2350 PWs) bands (ev): -40.3740 -40.3740 -40.2829 -40.2829 -16.1739 -16.1739 -15.9744 -15.9744 -13.8790 -13.8790 -13.5515 -13.5515 -13.4028 -13.4028 -13.3433 -13.3433 12.2525 12.2525 14.0388 14.0388 14.6159 14.6159 14.8129 14.8129 15.9682 15.9682 16.5938 16.5938 17.3592 17.3592 17.6604 17.6604 18.0825 18.0825 18.2748 18.2748 18.6430 18.6430 18.9987 18.9987 19.2425 19.2425 19.9248 19.9248 20.0345 20.0345 20.2888 20.2888 20.6518 20.6518 22.8011 22.8011 22.9289 22.9289 23.1672 23.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.1146 ( 2350 PWs) bands (ev): -40.3734 -40.3734 -40.2830 -40.2830 -16.1745 -16.1745 -15.9775 -15.9775 -13.8783 -13.8783 -13.5588 -13.5588 -13.4042 -13.4042 -13.3424 -13.3424 12.5632 12.5632 14.2100 14.2100 14.8388 14.8388 14.9909 14.9909 15.9788 15.9788 16.4396 16.4396 17.3548 17.3548 17.6445 17.6445 17.8879 17.8879 18.2646 18.2646 18.6884 18.6884 18.8407 18.8407 19.3079 19.3079 19.5234 19.5234 19.7968 19.7968 20.1034 20.1034 20.6323 20.6323 22.1432 22.1432 22.7836 22.7836 23.1608 23.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.2291 ( 2357 PWs) bands (ev): -40.3724 -40.3724 -40.2833 -40.2833 -16.1754 -16.1754 -15.9824 -15.9824 -13.8770 -13.8770 -13.5708 -13.5708 -13.4060 -13.4060 -13.3414 -13.3414 13.2850 13.2850 14.3872 14.3872 15.3140 15.3140 15.3930 15.3930 15.9913 15.9913 16.2806 16.2806 16.8907 16.8907 17.2109 17.2109 17.7185 17.7185 18.2720 18.2720 18.4142 18.4142 18.7072 18.7072 18.9582 18.9582 19.3875 19.3875 19.7900 19.7900 20.3388 20.3388 20.7654 20.7654 21.4481 21.4481 22.1659 22.1659 22.4560 22.4560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2485-0.0000 ( 2362 PWs) bands (ev): -40.3457 -40.3457 -40.3109 -40.3109 -16.1190 -16.1190 -16.0430 -16.0430 -13.7888 -13.7888 -13.6681 -13.6681 -13.3698 -13.3698 -13.3471 -13.3471 13.2263 13.2263 13.8488 13.8488 14.7387 14.7387 15.0390 15.0390 15.6748 15.6748 16.1691 16.1691 17.2913 17.2913 17.4296 17.4296 17.8627 17.8627 18.1635 18.1635 18.4894 18.4894 18.8026 18.8026 18.9000 18.9000 19.8548 19.8548 20.4775 20.4775 20.8307 20.8307 21.5432 21.5432 22.2199 22.2199 22.5563 22.5563 22.8656 22.8656 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2485 0.1146 ( 2354 PWs) bands (ev): -40.3452 -40.3452 -40.3107 -40.3107 -16.1206 -16.1206 -16.0455 -16.0455 -13.7913 -13.7913 -13.6738 -13.6738 -13.3691 -13.3691 -13.3450 -13.3450 13.4774 13.4774 14.0417 14.0417 14.9677 14.9677 15.2027 15.2027 15.6988 15.6988 16.2100 16.2100 17.0995 17.0995 17.3895 17.3895 17.8076 17.8076 18.1684 18.1684 18.5149 18.5149 18.7782 18.7782 19.0753 19.0753 19.7300 19.7300 19.9592 19.9592 20.1619 20.1619 21.5570 21.5570 22.1930 22.1930 22.3596 22.3596 22.9535 22.9535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2485 0.2291 ( 2351 PWs) bands (ev): -40.3444 -40.3444 -40.3104 -40.3104 -16.1234 -16.1234 -16.0498 -16.0498 -13.7954 -13.7954 -13.6830 -13.6830 -13.3677 -13.3677 -13.3419 -13.3419 13.9584 13.9584 14.4035 14.4035 15.4128 15.4128 15.5618 15.5618 15.8949 15.8949 16.2475 16.2475 16.7921 16.7921 17.2640 17.2640 17.7049 17.7049 17.9025 17.9025 18.2028 18.2028 18.4727 18.4727 19.1059 19.1059 19.3586 19.3586 19.6132 19.6132 20.0376 20.0376 21.6097 21.6097 22.1225 22.1225 22.2312 22.2312 22.6866 22.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2348 PWs) bands (ev): -40.3538 -40.3538 -40.2421 -40.2421 -16.2334 -16.2334 -16.0143 -16.0143 -13.8826 -13.8826 -13.6292 -13.6292 -13.5899 -13.5899 -13.4011 -13.4011 12.8127 12.8127 14.8992 14.8992 15.0350 15.0350 15.4809 15.4809 15.7411 15.7411 16.7399 16.7399 17.0010 17.0010 17.4532 17.4532 17.9643 17.9643 18.2381 18.2381 18.4554 18.4554 18.5613 18.5613 18.9404 18.9404 19.4940 19.4940 20.2152 20.2152 20.5843 20.5843 20.6296 20.6296 22.4576 22.4576 23.0407 23.0407 23.2241 23.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0473 0.0473 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1146 ( 2364 PWs) bands (ev): -40.3534 -40.3534 -40.2427 -40.2427 -16.2325 -16.2325 -16.0159 -16.0159 -13.8796 -13.8796 -13.6288 -13.6288 -13.5930 -13.5930 -13.4050 -13.4050 13.0681 13.0681 14.9672 14.9672 15.1849 15.1849 15.5412 15.5412 15.7225 15.7225 16.5439 16.5439 16.9610 16.9610 17.1676 17.1676 17.6067 17.6067 18.0043 18.0043 18.3966 18.3966 18.7500 18.7500 19.2613 19.2613 19.7241 19.7241 20.0840 20.0840 20.6019 20.6019 20.6708 20.6708 21.8301 21.8301 22.9718 22.9718 23.3334 23.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2291 ( 2364 PWs) bands (ev): -40.3527 -40.3527 -40.2430 -40.2430 -16.2308 -16.2308 -16.0186 -16.0186 -13.8741 -13.8741 -13.6277 -13.6277 -13.5982 -13.5982 -13.4112 -13.4112 13.7306 13.7306 15.1109 15.1109 15.2711 15.2711 15.6028 15.6028 15.7957 15.7957 15.9992 15.9992 16.6471 16.6471 16.8334 16.8334 17.0782 17.0782 17.9798 17.9798 18.4718 18.4718 18.7017 18.7017 19.1435 19.1435 19.8971 19.8971 20.5523 20.5523 20.8613 20.8613 21.0197 21.0197 21.9690 21.9690 22.5714 22.5714 22.9028 22.9028 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 0.3440 0.3440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1243-0.0000 ( 2353 PWs) bands (ev): -40.3431 -40.3431 -40.2528 -40.2528 -16.2150 -16.2150 -16.0379 -16.0379 -13.8630 -13.8630 -13.6594 -13.6594 -13.5635 -13.5635 -13.4130 -13.4130 13.1500 13.1500 14.8005 14.8005 15.1831 15.1831 15.6472 15.6472 16.0914 16.0914 16.4621 16.4621 16.9226 16.9226 17.0290 17.0290 17.5174 17.5174 17.9190 17.9190 18.4193 18.4193 18.8693 18.8693 19.3267 19.3267 19.4628 19.4628 20.1409 20.1409 20.6582 20.6582 20.8945 20.8945 22.4375 22.4375 22.5262 22.5262 22.9401 22.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1243 0.1146 ( 2357 PWs) bands (ev): -40.3426 -40.3426 -40.2531 -40.2531 -16.2145 -16.2145 -16.0394 -16.0394 -13.8619 -13.8619 -13.6611 -13.6611 -13.5642 -13.5642 -13.4140 -13.4140 13.3566 13.3566 14.9360 14.9360 15.2197 15.2197 15.6771 15.6771 15.9192 15.9192 16.3579 16.3579 16.8524 16.8524 17.0233 17.0233 17.6037 17.6037 17.9287 17.9287 18.3471 18.3471 18.6365 18.6365 19.2377 19.2377 19.7683 19.7683 20.0818 20.0818 20.6520 20.6520 20.9244 20.9244 21.7952 21.7952 22.5706 22.5706 23.0906 23.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1243 0.2291 ( 2364 PWs) bands (ev): -40.3421 -40.3421 -40.2534 -40.2534 -16.2135 -16.2135 -16.0420 -16.0420 -13.8600 -13.8600 -13.6641 -13.6641 -13.5651 -13.5651 -13.4159 -13.4159 13.8749 13.8749 15.0756 15.0756 15.3400 15.3400 15.5506 15.5506 15.8944 15.8944 16.0894 16.0894 16.6158 16.6158 16.8400 16.8400 17.5353 17.5353 17.8822 17.8822 18.1801 18.1801 18.4747 18.4747 19.3772 19.3772 19.5891 19.5891 20.5465 20.5465 21.0448 21.0448 21.2258 21.2258 21.6317 21.6317 22.5347 22.5347 22.9577 22.9577 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 0.4448 0.4448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2485-0.0000 ( 2350 PWs) bands (ev): -40.3150 -40.3150 -40.2807 -40.2807 -16.1644 -16.1644 -16.0967 -16.0967 -13.8075 -13.8075 -13.7286 -13.7286 -13.5073 -13.5073 -13.4491 -13.4491 14.0087 14.0087 14.6898 14.6898 15.3818 15.3818 15.6528 15.6528 16.0568 16.0568 16.3272 16.3272 16.7135 16.7135 16.9908 16.9908 17.2748 17.2748 17.7348 17.7348 18.0833 18.0833 18.6915 18.6915 19.3916 19.3916 19.4538 19.4538 20.2127 20.2127 20.5227 20.5227 21.4784 21.4784 22.1119 22.1119 22.5037 22.5037 22.8992 22.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8214 0.8214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2485 0.1146 ( 2348 PWs) bands (ev): -40.3147 -40.3147 -40.2806 -40.2806 -16.1647 -16.1647 -16.0979 -16.0979 -13.8099 -13.8099 -13.7324 -13.7324 -13.5046 -13.5046 -13.4465 -13.4465 14.0959 14.0959 14.7469 14.7469 15.3662 15.3662 15.5091 15.5091 16.0980 16.0980 16.3695 16.3695 16.7696 16.7696 17.0405 17.0405 17.4071 17.4071 17.6816 17.6816 18.2060 18.2060 18.7592 18.7592 19.1744 19.1744 19.5324 19.5324 19.9161 19.9161 20.3867 20.3867 21.4559 21.4559 22.1986 22.1986 22.4403 22.4403 22.9737 22.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2485 0.2291 ( 2357 PWs) bands (ev): -40.3145 -40.3145 -40.2806 -40.2806 -16.1654 -16.1654 -16.0999 -16.0999 -13.8136 -13.8136 -13.7387 -13.7387 -13.5002 -13.5002 -13.4427 -13.4427 14.3010 14.3010 14.8540 14.8540 15.2626 15.2626 15.5564 15.5564 16.0926 16.0926 16.4503 16.4503 16.6637 16.6637 17.0471 17.0471 17.2579 17.2579 17.6453 17.6453 18.2513 18.2513 18.7239 18.7239 18.9690 18.9690 19.7720 19.7720 20.0366 20.0366 20.4313 20.4313 21.9236 21.9236 22.3902 22.3902 22.5931 22.5931 22.9276 22.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2366 PWs) bands (ev): -40.3182 -40.3182 -40.2080 -40.2080 -16.2913 -16.2913 -16.1076 -16.1076 -13.8744 -13.8744 -13.8014 -13.8014 -13.7636 -13.7636 -13.3833 -13.3833 14.0722 14.0722 14.9122 14.9122 15.6513 15.6513 16.0188 16.0188 16.0707 16.0707 16.2854 16.2854 16.4019 16.4019 17.0487 17.0487 17.5763 17.5763 17.8943 17.8943 18.0436 18.0436 18.3756 18.3756 19.4521 19.4521 19.7520 19.7520 20.1420 20.1420 21.3634 21.3634 22.0643 22.0643 22.7160 22.7160 22.8793 22.8793 22.9890 22.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1146 ( 2366 PWs) bands (ev): -40.3179 -40.3179 -40.2083 -40.2083 -16.2892 -16.2892 -16.1074 -16.1074 -13.8722 -13.8722 -13.7974 -13.7974 -13.7637 -13.7637 -13.3869 -13.3869 14.0895 14.0895 14.9186 14.9186 15.1568 15.1568 15.6629 15.6629 15.8821 15.8821 16.1618 16.1618 16.7945 16.7945 17.2245 17.2245 17.4597 17.4597 17.7934 17.7934 18.3750 18.3750 18.7825 18.7825 19.1917 19.1917 19.6926 19.6926 20.7139 20.7139 21.4312 21.4312 21.9749 21.9749 22.6669 22.6669 22.8089 22.8089 23.3737 23.3737 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2291 ( 2367 PWs) bands (ev): -40.3176 -40.3176 -40.2087 -40.2087 -16.2858 -16.2858 -16.1073 -16.1073 -13.8686 -13.8686 -13.7902 -13.7902 -13.7644 -13.7644 -13.3931 -13.3931 14.2407 14.2407 14.7196 14.7196 14.9998 14.9998 15.2603 15.2603 15.3620 15.3620 15.8506 15.8506 16.9062 16.9062 17.1922 17.1922 17.8042 17.8042 18.0010 18.0010 18.6117 18.6117 18.8518 18.8518 19.2960 19.2960 19.5719 19.5719 21.4795 21.4795 21.9566 21.9566 22.5268 22.5268 22.6674 22.6674 22.9049 22.9049 23.2172 23.2172 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1243-0.0000 ( 2373 PWs) bands (ev): -40.3078 -40.3078 -40.2187 -40.2187 -16.2745 -16.2745 -16.1259 -16.1259 -13.8927 -13.8927 -13.8305 -13.8305 -13.6882 -13.6882 -13.4052 -13.4052 14.2187 14.2187 15.1620 15.1620 15.7255 15.7255 15.8810 15.8810 16.1181 16.1181 16.2292 16.2292 16.4273 16.4273 17.0109 17.0109 17.3953 17.3953 17.6899 17.6899 18.1354 18.1354 18.4798 18.4798 19.3269 19.3269 19.7529 19.7529 20.1006 20.1006 21.5385 21.5385 21.8381 21.8381 22.2864 22.2864 22.8733 22.8733 23.0782 23.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1243 0.1146 ( 2359 PWs) bands (ev): -40.3075 -40.3075 -40.2187 -40.2187 -16.2726 -16.2726 -16.1256 -16.1256 -13.8925 -13.8925 -13.8288 -13.8288 -13.6850 -13.6850 -13.4069 -13.4069 14.1104 14.1104 14.9560 14.9560 15.3073 15.3073 15.7940 15.7940 15.9488 15.9488 16.2187 16.2187 16.5877 16.5877 16.8668 16.8668 17.6345 17.6345 17.9081 17.9081 18.1957 18.1957 18.7629 18.7629 19.3289 19.3289 19.9736 19.9736 20.5332 20.5332 21.4688 21.4688 21.8605 21.8605 22.3223 22.3223 22.8272 22.8272 23.2224 23.2224 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 0.6806 0.6806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1243 0.2291 ( 2364 PWs) bands (ev): -40.3073 -40.3073 -40.2190 -40.2190 -16.2698 -16.2698 -16.1255 -16.1255 -13.8920 -13.8920 -13.8266 -13.8266 -13.6797 -13.6797 -13.4100 -13.4100 14.0599 14.0599 14.6601 14.6601 14.9363 14.9363 15.2835 15.2835 15.8265 15.8265 16.2553 16.2553 16.5471 16.5471 16.8957 16.8957 17.6276 17.6276 18.2102 18.2102 18.5319 18.5319 18.7958 18.7958 19.8350 19.8350 20.1569 20.1569 21.3802 21.3802 21.6842 21.6842 22.1243 22.1243 22.6173 22.6173 22.9296 22.9296 23.3034 23.3034 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2485-0.0000 ( 2349 PWs) bands (ev): -40.2801 -40.2801 -40.2461 -40.2461 -16.2296 -16.2296 -16.1728 -16.1728 -13.8959 -13.8959 -13.8663 -13.8663 -13.5732 -13.5732 -13.4707 -13.4707 14.6545 14.6545 15.2572 15.2572 15.6014 15.6014 15.7908 15.7908 16.1788 16.1788 16.3879 16.3879 16.6218 16.6218 16.9882 16.9882 17.3759 17.3759 17.5940 17.5940 17.8945 17.8945 18.1920 18.1920 19.3981 19.3981 19.5270 19.5270 20.1099 20.1099 20.9357 20.9357 21.9786 21.9786 22.2580 22.2580 22.8191 22.8191 23.2973 23.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2485 0.1146 ( 2358 PWs) bands (ev): -40.2802 -40.2802 -40.2463 -40.2463 -16.2286 -16.2286 -16.1725 -16.1725 -13.8970 -13.8970 -13.8670 -13.8670 -13.5692 -13.5692 -13.4688 -13.4688 14.3953 14.3953 14.9958 14.9958 15.1678 15.1678 15.4729 15.4729 16.1430 16.1430 16.4006 16.4006 16.7304 16.7304 16.9323 16.9323 17.4497 17.4497 17.9968 17.9968 18.2927 18.2927 18.7767 18.7767 19.4144 19.4144 19.8432 19.8432 20.2903 20.2903 20.9851 20.9851 21.9769 21.9769 22.4994 22.4994 22.8129 22.8129 23.1496 23.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2485 0.2291 ( 2358 PWs) bands (ev): -40.2800 -40.2800 -40.2465 -40.2465 -16.2269 -16.2269 -16.1718 -16.1718 -13.8986 -13.8986 -13.8681 -13.8681 -13.5628 -13.5628 -13.4659 -13.4659 14.1546 14.1546 14.6513 14.6513 14.7875 14.7875 15.0981 15.0981 15.9304 15.9304 16.1697 16.1697 16.5512 16.5512 16.8072 16.8072 18.0270 18.0270 18.5114 18.5114 18.9257 18.9257 19.1852 19.1852 19.9203 19.9203 20.4052 20.4052 20.6087 20.6087 21.1605 21.1605 22.4228 22.4228 22.7558 22.7558 22.9866 22.9866 23.0825 23.0825 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 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2380 PWs) bands (ev): -40.2948 -40.2948 -40.1856 -40.1856 -16.3367 -16.3367 -16.1781 -16.1781 -13.9635 -13.9635 -13.8668 -13.8668 -13.8065 -13.8065 -13.3663 -13.3663 14.9583 14.9583 15.0265 15.0265 15.5090 15.5090 15.6417 15.6417 15.9886 15.9886 16.1383 16.1383 16.5684 16.5684 16.9787 16.9787 17.2427 17.2427 17.8050 17.8050 18.0199 18.0199 18.9367 18.9367 19.5263 19.5263 19.6680 19.6680 20.3945 20.3945 21.7779 21.7779 22.5123 22.5123 22.6708 22.6708 23.4617 23.4617 23.9058 23.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1146 ( 2378 PWs) bands (ev): -40.2946 -40.2946 -40.1859 -40.1859 -16.3341 -16.3341 -16.1768 -16.1768 -13.9617 -13.9617 -13.8660 -13.8660 -13.8001 -13.8001 -13.3691 -13.3691 14.7371 14.7371 14.8452 14.8452 14.9779 14.9779 15.2996 15.2996 15.5369 15.5369 15.6888 15.6888 17.1229 17.1229 17.4015 17.4015 17.5735 17.5735 17.8572 17.8572 18.6128 18.6128 18.8635 18.8635 19.5682 19.5682 19.6242 19.6242 21.3623 21.3623 21.9142 21.9142 22.7284 22.7284 22.8745 22.8745 23.5589 23.5589 24.0328 24.0328 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2291 ( 2367 PWs) bands (ev): -40.2944 -40.2944 -40.1862 -40.1862 -16.3296 -16.3296 -16.1748 -16.1748 -13.9586 -13.9586 -13.8646 -13.8646 -13.7896 -13.7896 -13.3738 -13.3738 14.3018 14.3018 14.4644 14.4644 14.5730 14.5730 14.9212 14.9212 15.2147 15.2147 15.4105 15.4105 16.9163 16.9163 17.6630 17.6630 18.2145 18.2145 18.6037 18.6037 18.7893 18.7893 19.1764 19.1764 19.4582 19.4582 19.8824 19.8824 22.1547 22.1547 22.4823 22.4823 22.8634 22.8634 23.6858 23.6858 23.8264 23.8264 24.2267 24.2268 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1243-0.0000 ( 2377 PWs) bands (ev): -40.2845 -40.2845 -40.1962 -40.1962 -16.3212 -16.3212 -16.1927 -16.1927 -13.9735 -13.9735 -13.9211 -13.9211 -13.7108 -13.7108 -13.3899 -13.3899 14.9257 14.9257 14.9901 14.9901 15.5645 15.5645 15.7814 15.7814 15.9716 15.9716 16.1658 16.1658 16.5191 16.5191 16.8696 16.8696 17.4035 17.4035 17.9405 17.9405 18.2346 18.2346 18.7131 18.7131 19.2196 19.2196 19.8485 19.8485 20.2160 20.2160 22.0460 22.0460 22.1561 22.1561 22.5064 22.5064 22.7534 22.7534 23.9539 23.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1243 0.1146 ( 2366 PWs) bands (ev): -40.2843 -40.2843 -40.1963 -40.1963 -16.3187 -16.3187 -16.1914 -16.1914 -13.9725 -13.9725 -13.9191 -13.9191 -13.7057 -13.7057 -13.3911 -13.3911 14.4155 14.4155 14.6645 14.6645 15.1109 15.1109 15.5023 15.5023 16.0567 16.0567 16.2156 16.2156 16.3923 16.3923 16.7130 16.7130 17.4708 17.4708 18.3162 18.3162 18.6533 18.6533 19.1884 19.1884 19.6364 19.6364 20.1055 20.1055 20.9506 20.9506 22.0021 22.0021 22.4038 22.4038 22.7584 22.7584 23.0527 23.0527 23.7863 23.7863 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 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1243 0.2291 ( 2368 PWs) bands (ev): -40.2843 -40.2843 -40.1968 -40.1968 -16.3147 -16.3147 -16.1895 -16.1895 -13.9710 -13.9710 -13.9161 -13.9161 -13.6973 -13.6973 -13.3933 -13.3933 13.9897 13.9897 14.3116 14.3116 14.5248 14.5248 14.8169 14.8169 15.9280 15.9280 16.2428 16.2428 16.3920 16.3920 16.7567 16.7567 17.6309 17.6309 18.5995 18.5995 18.9927 18.9927 19.8238 19.8238 20.4809 20.4809 20.8048 20.8048 21.7523 21.7523 22.1716 22.1716 22.8038 22.8038 23.2968 23.2968 23.5480 23.5481 23.8955 23.8956 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 0.9900 0.9900 0.0000 0.0000 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 = 0.4444 0.2485-0.0000 ( 2368 PWs) bands (ev): -40.2574 -40.2574 -40.2237 -40.2237 -16.2808 -16.2808 -16.2316 -16.2316 -13.9810 -13.9810 -13.9624 -13.9624 -13.5772 -13.5772 -13.4621 -13.4621 14.9408 14.9408 15.0015 15.0015 15.3543 15.3543 15.4824 15.4824 16.3573 16.3573 16.4932 16.4932 16.9002 16.9002 17.0718 17.0718 17.3129 17.3129 17.7983 17.7983 18.1759 18.1759 18.5779 18.5779 19.1438 19.1438 19.5623 19.5623 20.1219 20.1219 20.9850 20.9850 22.2782 22.2782 22.4359 22.4359 23.2029 23.2029 24.4872 24.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2485 0.1146 ( 2356 PWs) bands (ev): -40.2573 -40.2573 -40.2237 -40.2237 -16.2788 -16.2788 -16.2302 -16.2302 -13.9806 -13.9806 -13.9614 -13.9614 -13.5728 -13.5728 -13.4601 -13.4601 14.4413 14.4413 14.6697 14.6697 15.0224 15.0224 15.2246 15.2246 16.0163 16.0163 16.1942 16.1942 16.5967 16.5967 16.9324 16.9324 17.5040 17.5040 18.5494 18.5494 18.8860 18.8860 19.3703 19.3703 19.7676 19.7676 20.2067 20.2067 20.5685 20.5685 21.2325 21.2325 22.2320 22.2320 22.5885 22.5885 23.2039 23.2039 24.1764 24.1764 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 0.1370 0.1370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2485 0.2291 ( 2360 PWs) bands (ev): -40.2574 -40.2574 -40.2241 -40.2241 -16.2758 -16.2758 -16.2280 -16.2280 -13.9801 -13.9801 -13.9599 -13.9599 -13.5657 -13.5657 -13.4570 -13.4570 13.9697 13.9697 14.2616 14.2616 14.5468 14.5468 14.6949 14.6949 15.7591 15.7591 15.9521 15.9521 16.2617 16.2617 16.5078 16.5078 18.3943 18.3943 19.4749 19.4749 19.7612 19.7612 20.1697 20.1697 20.5989 20.5989 21.0578 21.0578 21.4720 21.4720 21.6882 21.6882 22.4662 22.4662 22.8898 22.8898 23.5097 23.5097 23.6880 23.6880 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 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.5435 ev ! total energy = -387.98849762 Ry Harris-Foulkes estimate = -387.98849763 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.33341533 Ry hartree contribution = 44.29195380 Ry xc contribution = -85.96125709 Ry ewald contribution = -337.98559388 Ry smearing contrib. (-TS) = -0.00018513 Ry convergence has been achieved in 11 iterations Writing output data file MoIr.save init_run : 2.47s CPU 2.79s WALL ( 1 calls) electrons : 67.94s CPU 68.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.18s WALL ( 1 calls) potinit : 0.03s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 57.82s CPU 58.20s WALL ( 12 calls) sum_band : 8.76s CPU 8.85s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.05s WALL ( 12 calls) newd : 1.35s CPU 1.36s WALL ( 12 calls) mix_rho : 0.03s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 1125 calls) cegterg : 55.68s CPU 56.00s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.18s WALL ( 540 calls) addusdens : 0.42s CPU 0.42s WALL ( 12 calls) Called by *egterg: h_psi : 34.78s CPU 35.80s WALL ( 2211 calls) s_psi : 3.99s CPU 4.03s WALL ( 2211 calls) g_psi : 0.05s CPU 0.06s WALL ( 1626 calls) cdiaghg : 13.67s CPU 13.37s WALL ( 2121 calls) cegterg:over : 1.61s CPU 1.41s WALL ( 1626 calls) cegterg:upda : 0.24s CPU 0.51s WALL ( 1626 calls) cegterg:last : 0.15s CPU 0.23s WALL ( 540 calls) Called by h_psi: h_psi:vloc : 30.97s CPU 31.67s WALL ( 2211 calls) h_psi:vnl : 3.80s CPU 4.09s WALL ( 2211 calls) add_vuspsi : 2.07s CPU 2.47s WALL ( 2211 calls) General routines calbec : 2.33s CPU 2.07s WALL ( 2751 calls) fft : 0.10s CPU 0.15s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 36.43s CPU 36.74s WALL ( 385308 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 28.92s CPU 25.74s WALL ( 385770 calls) PWSCF : 1m14.15s CPU 1m16.67s WALL This run was terminated on: 15: 6:33 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=