Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 7:55 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 68 20 6 3314 530 86 Max 69 21 7 3319 542 90 Sum 2187 651 193 106091 17173 2845 bravais-lattice index = 14 lattice parameter (alat) = 5.0871 a.u. unit-cell volume = 382.4053 (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 = 48.0000 Ry charge density cutoff = 646.0000 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)= 5.087142 celldm(2)= 1.639302 celldm(3)= 1.771917 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 1.639302 0.000000 ) a(3) = ( 0.000000 0.000000 1.771917 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.610016 -0.000000 ) b(3) = ( 0.000000 0.000000 0.564361 ) PseudoPot. # 1 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 PseudoPot. # 2 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Pt 10.00 195.08400 Pt( 1.00) V 13.00 50.94150 V( 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 ) ( 0.8196508 ) ( 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 ) ( -0.8196508 ) ( 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 ) ( -0.8196508 ) ( 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 ) ( 0.8196508 ) ( 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 0.1128721), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2257442), wk = 0.0088889 k( 4) = ( 0.0000000 0.1220032 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1220032 0.1128721), wk = 0.0177778 k( 6) = ( 0.0000000 0.1220032 0.2257442), wk = 0.0177778 k( 7) = ( 0.0000000 0.2440063 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2440063 0.1128721), wk = 0.0177778 k( 9) = ( 0.0000000 0.2440063 0.2257442), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1128721), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2257442), wk = 0.0177778 k( 13) = ( 0.1111111 0.1220032 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1220032 0.1128721), wk = 0.0355556 k( 15) = ( 0.1111111 0.1220032 0.2257442), wk = 0.0355556 k( 16) = ( 0.1111111 0.2440063 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2440063 0.1128721), wk = 0.0355556 k( 18) = ( 0.1111111 0.2440063 0.2257442), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1128721), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2257442), wk = 0.0177778 k( 22) = ( 0.2222222 0.1220032 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1220032 0.1128721), wk = 0.0355556 k( 24) = ( 0.2222222 0.1220032 0.2257442), wk = 0.0355556 k( 25) = ( 0.2222222 0.2440063 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2440063 0.1128721), wk = 0.0355556 k( 27) = ( 0.2222222 0.2440063 0.2257442), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1128721), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2257442), wk = 0.0177778 k( 31) = ( 0.3333333 0.1220032 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1220032 0.1128721), wk = 0.0355556 k( 33) = ( 0.3333333 0.1220032 0.2257442), wk = 0.0355556 k( 34) = ( 0.3333333 0.2440063 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2440063 0.1128721), wk = 0.0355556 k( 36) = ( 0.3333333 0.2440063 0.2257442), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1128721), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2257442), wk = 0.0177778 k( 40) = ( 0.4444444 0.1220032 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1220032 0.1128721), wk = 0.0355556 k( 42) = ( 0.4444444 0.1220032 0.2257442), wk = 0.0355556 k( 43) = ( 0.4444444 0.2440063 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2440063 0.1128721), wk = 0.0355556 k( 45) = ( 0.4444444 0.2440063 0.2257442), 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: 106091 G-vectors FFT dimensions: ( 45, 72, 75) Smooth grid: 17173 G-vectors FFT dimensions: ( 24, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 138, 56) NL pseudopotentials 0.14 Mb ( 69, 136) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 3316) G-vector shells 0.01 Mb ( 1692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 138, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 45.99783, renormalised to 46.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -420.59338150 Ry Harris-Foulkes estimate = -421.87201923 Ry estimated scf accuracy < 2.72474036 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 3.7 total cpu time spent up to now is 19.3 secs total energy = -421.26071844 Ry Harris-Foulkes estimate = -422.31586058 Ry estimated scf accuracy < 4.58729734 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 2.4 total cpu time spent up to now is 24.6 secs total energy = -421.38807249 Ry Harris-Foulkes estimate = -421.57520204 Ry estimated scf accuracy < 0.43417897 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.5 total cpu time spent up to now is 33.4 secs total energy = -421.48218159 Ry Harris-Foulkes estimate = -421.69207990 Ry estimated scf accuracy < 1.35498741 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.9 total cpu time spent up to now is 39.0 secs total energy = -421.56531582 Ry Harris-Foulkes estimate = -421.57475848 Ry estimated scf accuracy < 0.02786295 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 5.6 total cpu time spent up to now is 49.1 secs total energy = -421.58302625 Ry Harris-Foulkes estimate = -421.58603809 Ry estimated scf accuracy < 0.04479241 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs total energy = -421.57897271 Ry Harris-Foulkes estimate = -421.58343791 Ry estimated scf accuracy < 0.02503701 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -421.58079151 Ry Harris-Foulkes estimate = -421.58084223 Ry estimated scf accuracy < 0.00067227 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 5.6 total cpu time spent up to now is 68.4 secs total energy = -421.58112183 Ry Harris-Foulkes estimate = -421.58112576 Ry estimated scf accuracy < 0.00000979 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 4.3 total cpu time spent up to now is 76.7 secs total energy = -421.58112716 Ry Harris-Foulkes estimate = -421.58112706 Ry estimated scf accuracy < 0.00000222 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 1.5 total cpu time spent up to now is 81.5 secs total energy = -421.58112742 Ry Harris-Foulkes estimate = -421.58112728 Ry estimated scf accuracy < 0.00000080 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.9 total cpu time spent up to now is 86.9 secs total energy = -421.58112760 Ry Harris-Foulkes estimate = -421.58112748 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 3.6 total cpu time spent up to now is 93.3 secs total energy = -421.58112770 Ry Harris-Foulkes estimate = -421.58112763 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 3.5 total cpu time spent up to now is 101.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2175 PWs) bands (ev): -46.4694 -46.4694 -46.4195 -46.4195 -20.8341 -20.8341 -20.7119 -20.7119 -20.0987 -20.0987 -19.9180 -19.9180 -19.8353 -19.8353 -19.8077 -19.8077 8.5481 8.5481 11.1553 11.1553 11.3723 11.3723 11.7499 11.7499 12.0352 12.0352 14.3303 14.3303 14.5062 14.5062 14.8286 14.8286 15.4749 15.4749 15.4754 15.4754 15.6425 15.6425 16.2239 16.2239 16.5686 16.5686 17.0682 17.0682 17.3179 17.3179 17.6775 17.6775 17.8701 17.8701 19.4441 19.4441 19.6614 19.6614 19.8103 19.8103 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 0.8233 0.8233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1129 ( 2162 PWs) bands (ev): -46.4690 -46.4690 -46.4195 -46.4195 -20.8343 -20.8343 -20.7137 -20.7137 -20.0981 -20.0981 -19.9212 -19.9212 -19.8354 -19.8354 -19.8082 -19.8082 8.8410 8.8410 11.1696 11.1696 11.4979 11.4979 11.8320 11.8320 12.1927 12.1927 13.8709 13.8709 14.5938 14.5938 14.7301 14.7301 15.3272 15.3272 15.5013 15.5013 15.6284 15.6284 16.2127 16.2127 16.4951 16.4951 16.9790 16.9790 17.2218 17.2218 17.3492 17.3492 17.5855 17.5855 19.5467 19.5467 19.6441 19.6441 19.7148 19.7148 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 0.2257 ( 2138 PWs) bands (ev): -46.4684 -46.4684 -46.4196 -46.4196 -20.8346 -20.8346 -20.7165 -20.7165 -20.0971 -20.0971 -19.9265 -19.9265 -19.8355 -19.8355 -19.8090 -19.8090 9.5227 9.5227 10.9861 10.9861 11.7212 11.7212 12.0588 12.0588 12.5522 12.5522 13.0375 13.0375 14.2507 14.2507 14.8240 14.8240 15.0394 15.0394 15.6630 15.6630 15.6985 15.6985 16.1984 16.1984 16.3535 16.3535 16.8460 16.8460 17.0726 17.0726 17.1291 17.1291 17.3558 17.3558 18.7831 18.7831 19.1295 19.1295 19.3301 19.3301 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 0.1220-0.0000 ( 2158 PWs) bands (ev): -46.4645 -46.4645 -46.4241 -46.4241 -20.8252 -20.8252 -20.7269 -20.7269 -20.0812 -20.0812 -19.9374 -19.9374 -19.8300 -19.8300 -19.8084 -19.8084 8.9139 8.9139 11.0457 11.0457 11.5088 11.5088 11.5242 11.5242 12.4575 12.4575 13.4600 13.4600 14.5979 14.5979 14.9304 14.9304 15.1855 15.1855 15.6313 15.6313 15.7072 15.7072 16.3398 16.3398 16.6364 16.6364 16.9862 16.9862 17.2871 17.2871 17.6343 17.6343 18.0135 18.0135 19.4067 19.4067 19.5830 19.5831 19.7849 19.7849 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1220 0.1129 ( 2152 PWs) bands (ev): -46.4642 -46.4642 -46.4241 -46.4241 -20.8258 -20.8258 -20.7286 -20.7286 -20.0810 -20.0810 -19.9402 -19.9402 -19.8301 -19.8301 -19.8085 -19.8085 9.1850 9.1850 11.0596 11.0596 11.6058 11.6058 11.7165 11.7165 12.5538 12.5538 13.3235 13.3235 14.6127 14.6127 14.7541 14.7541 15.1818 15.1818 15.6505 15.6505 15.7478 15.7478 16.1582 16.1582 16.4017 16.4017 16.9079 16.9079 17.0409 17.0409 17.3340 17.3340 17.9908 17.9908 19.3529 19.3529 19.5704 19.5704 19.6283 19.6283 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1220 0.2257 ( 2149 PWs) bands (ev): -46.4637 -46.4637 -46.4242 -46.4242 -20.8265 -20.8265 -20.7315 -20.7315 -20.0804 -20.0804 -19.9448 -19.9448 -19.8304 -19.8304 -19.8087 -19.8087 9.7938 9.7938 10.9435 10.9435 11.8457 11.8457 12.0236 12.0236 12.7563 12.7563 13.1863 13.1863 14.0507 14.0507 14.6559 14.6559 15.0555 15.0555 15.3821 15.3821 15.9151 15.9151 16.2097 16.2097 16.3871 16.3871 16.6975 16.6975 16.8123 16.8123 16.8438 16.8438 17.9902 17.9902 18.7275 18.7275 19.0352 19.0352 19.1882 19.1882 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2440-0.0000 ( 2132 PWs) bands (ev): -46.4518 -46.4518 -46.4363 -46.4363 -20.7995 -20.7995 -20.7622 -20.7622 -20.0372 -20.0372 -19.9835 -19.9835 -19.8201 -19.8201 -19.8122 -19.8122 9.8323 9.8323 10.6702 10.6702 11.6439 11.6439 11.8786 11.8786 12.2975 12.2975 12.6730 12.6730 14.5588 14.5588 14.6622 14.6622 15.0025 15.0025 15.1010 15.1010 15.9625 15.9625 16.3316 16.3316 16.7692 16.7692 16.8524 16.8524 17.5147 17.5147 18.5111 18.5111 18.5775 18.5775 18.8591 18.8591 19.4246 19.4246 19.4623 19.4623 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 0.2440 0.1129 ( 2156 PWs) bands (ev): -46.4516 -46.4516 -46.4363 -46.4363 -20.8006 -20.8006 -20.7638 -20.7638 -20.0378 -20.0378 -19.9853 -19.9853 -19.8200 -19.8200 -19.8119 -19.8119 10.0306 10.0306 10.7554 10.7554 11.7736 11.7736 12.0679 12.0679 12.2932 12.2932 12.8025 12.8025 14.3615 14.3615 14.7177 14.7177 15.0475 15.0475 15.1788 15.1788 16.0053 16.0053 16.3436 16.3436 16.5281 16.5281 16.7860 16.7860 17.0469 17.0469 17.6297 17.6297 18.6226 18.6226 18.9479 18.9479 19.2210 19.2210 19.4562 19.4562 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 0.2440 0.2257 ( 2164 PWs) bands (ev): -46.4513 -46.4513 -46.4362 -46.4362 -20.8025 -20.8025 -20.7664 -20.7664 -20.0389 -20.0389 -19.9882 -19.9882 -19.8199 -19.8199 -19.8114 -19.8114 10.4081 10.4081 10.8353 10.8353 11.9866 11.9866 12.1566 12.1566 12.8060 12.8060 13.3551 13.3551 13.8564 13.8564 14.3817 14.3817 15.0463 15.0463 15.1914 15.1914 15.9657 15.9657 16.1115 16.1115 16.3512 16.3512 16.4353 16.4353 16.6912 16.6912 16.8275 16.8275 18.6239 18.6239 18.8396 18.8396 18.9081 18.9081 19.1892 19.1892 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 ( 2159 PWs) bands (ev): -46.4628 -46.4628 -46.4131 -46.4131 -20.8394 -20.8394 -20.7227 -20.7227 -20.0927 -20.0927 -19.9213 -19.9213 -19.8757 -19.8757 -19.8375 -19.8375 8.8981 8.8981 11.5430 11.5430 11.6553 11.6553 11.9364 11.9364 12.0862 12.0862 13.9660 13.9660 14.4491 14.4491 14.5699 14.5699 15.0261 15.0261 15.2995 15.2995 15.7450 15.7450 16.0166 16.0166 16.7343 16.7343 17.2790 17.2790 17.3541 17.3541 17.5792 17.5792 17.7580 17.7580 19.5185 19.5185 19.6856 19.6856 19.7689 19.7689 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1129 ( 2152 PWs) bands (ev): -46.4625 -46.4625 -46.4132 -46.4132 -20.8394 -20.8394 -20.7242 -20.7242 -20.0919 -20.0919 -19.9243 -19.9243 -19.8756 -19.8756 -19.8379 -19.8379 9.1866 9.1866 11.5861 11.5861 11.7892 11.7892 11.9449 11.9449 12.2358 12.2358 13.7211 13.7211 14.3060 14.3060 14.5303 14.5303 14.9666 14.9666 15.1576 15.1576 15.5057 15.5057 15.9173 15.9173 16.8940 16.8940 17.2585 17.2585 17.3915 17.3915 17.4985 17.4985 17.5870 17.5870 19.2149 19.2149 19.5141 19.5141 19.6627 19.6627 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 0.2257 ( 2147 PWs) bands (ev): -46.4620 -46.4620 -46.4133 -46.4133 -20.8393 -20.8393 -20.7266 -20.7266 -20.0905 -20.0905 -19.9292 -19.9292 -19.8756 -19.8756 -19.8386 -19.8386 9.8760 9.8760 11.3778 11.3778 11.9364 11.9364 12.1859 12.1859 12.5767 12.5767 13.0318 13.0318 14.1122 14.1122 14.3009 14.3009 14.7632 14.7632 15.0386 15.0386 15.3774 15.3774 15.8574 15.8574 17.1055 17.1055 17.2690 17.2690 17.3379 17.3379 17.3962 17.3962 17.5521 17.5521 18.8403 18.8403 19.1956 19.1956 19.4590 19.4590 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 0.1220-0.0000 ( 2155 PWs) bands (ev): -46.4579 -46.4579 -46.4177 -46.4177 -20.8307 -20.8307 -20.7367 -20.7367 -20.0766 -20.0766 -19.9413 -19.9413 -19.8679 -19.8679 -19.8386 -19.8386 9.2608 9.2608 11.4639 11.4639 11.6601 11.6601 11.7863 11.7863 12.5616 12.5616 13.4449 13.4449 14.2062 14.2062 14.5870 14.5870 14.9961 14.9961 15.3944 15.3944 15.5568 15.5568 16.0485 16.0485 16.8330 16.8330 17.2336 17.2336 17.3137 17.3137 17.6586 17.6586 18.0563 18.0563 19.3176 19.3176 19.5828 19.5828 19.6645 19.6645 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 0.1220 0.1129 ( 2149 PWs) bands (ev): -46.4577 -46.4577 -46.4178 -46.4178 -20.8310 -20.8310 -20.7382 -20.7382 -20.0762 -20.0762 -19.9439 -19.9439 -19.8680 -19.8680 -19.8385 -19.8385 9.5270 9.5270 11.4696 11.4696 11.8252 11.8252 11.8990 11.8990 12.6169 12.6169 13.2807 13.2807 14.1870 14.1870 14.5756 14.5756 14.8146 14.8146 15.2861 15.2861 15.6574 15.6574 15.9314 15.9314 16.5709 16.5709 17.2247 17.2247 17.2748 17.2748 17.4600 17.4600 18.0425 18.0425 19.1003 19.1003 19.3612 19.3612 19.7025 19.7025 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 0.1220 0.2257 ( 2155 PWs) bands (ev): -46.4572 -46.4572 -46.4178 -46.4178 -20.8314 -20.8314 -20.7406 -20.7406 -20.0756 -20.0756 -19.9481 -19.9481 -19.8682 -19.8682 -19.8383 -19.8383 10.1445 10.1445 11.3217 11.3217 12.0438 12.0438 12.1883 12.1883 12.7476 12.7476 13.0851 13.0851 13.9221 13.9221 14.3652 14.3652 14.7164 14.7164 15.0144 15.0144 15.4303 15.4303 15.8258 15.8258 16.7508 16.7508 17.0296 17.0296 17.2278 17.2278 17.4045 17.4045 18.0702 18.0702 18.7471 18.7471 19.0740 19.0740 19.3382 19.3382 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 0.2440-0.0000 ( 2154 PWs) bands (ev): -46.4453 -46.4453 -46.4300 -46.4300 -20.8057 -20.8057 -20.7701 -20.7701 -20.0359 -20.0359 -19.9855 -19.9855 -19.8550 -19.8550 -19.8439 -19.8439 10.1911 10.1911 11.0805 11.0805 11.7933 11.7933 12.1253 12.1253 12.3868 12.3868 12.7925 12.7925 14.2070 14.2070 14.4309 14.4309 14.7780 14.7780 14.9408 14.9408 15.5985 15.5985 15.9957 15.9957 16.9448 16.9448 17.1850 17.1850 17.7448 17.7448 17.8933 17.8933 18.4598 18.4598 18.8601 18.8601 19.4473 19.4473 19.4854 19.4854 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 0.4601 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2440 0.1129 ( 2152 PWs) bands (ev): -46.4452 -46.4452 -46.4299 -46.4299 -20.8066 -20.8066 -20.7714 -20.7714 -20.0366 -20.0366 -19.9873 -19.9873 -19.8547 -19.8547 -19.8433 -19.8433 10.3847 10.3847 11.1601 11.1601 11.9240 11.9240 12.2487 12.2487 12.3844 12.3844 12.8686 12.8686 14.1555 14.1555 14.3719 14.3719 14.6972 14.6972 15.0587 15.0587 15.6608 15.6608 16.0302 16.0302 16.6373 16.6373 17.1199 17.1199 17.3513 17.3513 17.4694 17.4694 18.5131 18.5131 18.9147 18.9147 19.2582 19.2582 19.5906 19.5906 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 0.2440 0.2257 ( 2159 PWs) bands (ev): -46.4449 -46.4449 -46.4299 -46.4299 -20.8080 -20.8080 -20.7735 -20.7735 -20.0376 -20.0376 -19.9902 -19.9902 -19.8542 -19.8542 -19.8424 -19.8424 10.7695 10.7695 11.2154 11.2154 12.1441 12.1441 12.2497 12.2497 12.8333 12.8333 13.1887 13.1887 13.7659 13.7659 14.1386 14.1386 14.6929 14.6929 15.1970 15.1970 15.5416 15.5416 15.7308 15.7308 16.2383 16.2383 16.8134 16.8134 17.1834 17.1834 17.2581 17.2581 18.6375 18.6375 18.8996 18.8996 19.0870 19.0870 19.3888 19.3888 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 ( 2141 PWs) bands (ev): -46.4460 -46.4460 -46.3970 -46.3970 -20.8575 -20.8575 -20.7572 -20.7572 -20.0773 -20.0773 -19.9730 -19.9730 -19.9643 -19.9643 -19.8689 -19.8689 9.8284 9.8284 12.0493 12.0493 12.1941 12.1941 12.4196 12.4196 12.7803 12.7803 13.2423 13.2423 13.7007 13.7007 14.4757 14.4757 14.5654 14.5654 14.9983 14.9983 15.4549 15.4549 16.1184 16.1184 16.5868 16.5868 17.0482 17.0482 17.7263 17.7263 17.9381 17.9381 18.2536 18.2536 19.1532 19.1532 19.4896 19.4896 19.6561 19.6561 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 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1129 ( 2145 PWs) bands (ev): -46.4458 -46.4458 -46.3970 -46.3970 -20.8570 -20.8570 -20.7579 -20.7579 -20.0761 -20.0761 -19.9731 -19.9731 -19.9653 -19.9653 -19.8699 -19.8699 10.0782 10.0782 12.0942 12.0942 12.2839 12.2839 12.4840 12.4840 12.7678 12.7678 13.1078 13.1078 13.6419 13.6419 14.2748 14.2748 14.5542 14.5542 14.8851 14.8851 15.1591 15.1591 15.6985 15.6985 17.0459 17.0459 17.4324 17.4324 17.6115 17.6115 17.9423 17.9423 18.2594 18.2594 18.8561 18.8561 19.4074 19.4074 19.7239 19.7239 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 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2257 ( 2152 PWs) bands (ev): -46.4455 -46.4455 -46.3972 -46.3972 -20.8562 -20.8562 -20.7591 -20.7591 -20.0740 -20.0740 -19.9735 -19.9735 -19.9667 -19.9667 -19.8717 -19.8717 10.7010 10.7010 12.0914 12.0914 12.3038 12.3038 12.5313 12.5313 12.6694 12.6694 12.9895 12.9895 13.5674 13.5674 13.9583 13.9583 14.1374 14.1374 14.7738 14.7738 15.0267 15.0267 15.4213 15.4213 17.4007 17.4007 17.5847 17.5847 17.9257 17.9257 18.0878 18.0878 18.3391 18.3391 18.9840 18.9840 19.2192 19.2192 19.4160 19.4160 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 0.0730 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220-0.0000 ( 2153 PWs) bands (ev): -46.4413 -46.4413 -46.4016 -46.4016 -20.8495 -20.8495 -20.7685 -20.7685 -20.0685 -20.0685 -19.9878 -19.9878 -19.9488 -19.9488 -19.8758 -19.8758 10.1587 10.1587 11.9752 11.9752 12.3096 12.3096 12.5168 12.5168 12.9014 12.9014 13.1410 13.1410 13.7415 13.7415 13.9805 13.9805 14.6427 14.6427 14.9323 14.9323 15.2729 15.2729 15.8155 15.8155 16.8224 16.8224 17.2141 17.2141 17.7042 17.7042 17.9797 17.9797 18.3304 18.3304 19.1530 19.1530 19.3387 19.3387 19.4148 19.4148 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220 0.1129 ( 2149 PWs) bands (ev): -46.4411 -46.4411 -46.4017 -46.4017 -20.8492 -20.8492 -20.7692 -20.7692 -20.0680 -20.0680 -19.9886 -19.9886 -19.9489 -19.9489 -19.8760 -19.8760 10.3751 10.3751 12.0520 12.0520 12.3325 12.3325 12.5689 12.5689 12.8397 12.8397 13.0395 13.0395 13.6784 13.6784 13.9508 13.9508 14.5884 14.5884 14.8363 14.8363 15.2005 15.2005 15.7776 15.7776 16.7328 16.7328 17.4671 17.4671 17.6424 17.6424 17.9789 17.9789 18.3502 18.3502 18.8376 18.8376 19.2715 19.2715 19.5534 19.5534 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1220 0.2257 ( 2147 PWs) bands (ev): -46.4409 -46.4409 -46.4018 -46.4018 -20.8488 -20.8488 -20.7704 -20.7704 -20.0672 -20.0672 -19.9900 -19.9900 -19.9489 -19.9489 -19.8765 -19.8765 10.9037 10.9037 12.0363 12.0363 12.3372 12.3372 12.5346 12.5346 12.7269 12.7269 13.0433 13.0433 13.5428 13.5428 13.9408 13.9408 14.3862 14.3862 14.7240 14.7240 15.0918 15.0918 15.3895 15.3895 17.0705 17.0705 17.4977 17.4977 17.9243 17.9243 18.0922 18.0922 18.4789 18.4789 18.7394 18.7394 19.2315 19.2315 19.5382 19.5382 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 0.0801 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2440-0.0000 ( 2150 PWs) bands (ev): -46.4290 -46.4290 -46.4138 -46.4138 -20.8270 -20.8270 -20.7962 -20.7962 -20.0452 -20.0452 -20.0143 -20.0143 -19.9224 -19.9224 -19.8948 -19.8948 11.0353 11.0353 11.9592 11.9592 12.1804 12.1804 12.5932 12.5932 12.7980 12.7980 13.0651 13.0651 13.6704 13.6704 13.8619 13.8619 14.4165 14.4165 14.7209 14.7209 14.9712 14.9712 15.6703 15.6703 16.9577 16.9577 17.2840 17.2840 17.8712 17.8712 17.9700 17.9700 18.4375 18.4375 18.8616 18.8616 19.3115 19.3115 19.4975 19.4975 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 0.8115 0.8115 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2440 0.1129 ( 2151 PWs) bands (ev): -46.4289 -46.4289 -46.4138 -46.4138 -20.8272 -20.8272 -20.7968 -20.7968 -20.0459 -20.0459 -20.0156 -20.0156 -19.9214 -19.9214 -19.8939 -19.8939 11.1492 11.1492 11.9542 11.9542 12.2478 12.2478 12.4767 12.4767 12.8674 12.8674 13.0881 13.0881 13.7014 13.7014 13.8566 13.8566 14.3988 14.3988 14.6598 14.6598 15.1367 15.1367 15.8431 15.8431 16.6531 16.6531 17.2041 17.2041 17.7590 17.7590 17.9322 17.9322 18.4730 18.4730 18.8984 18.8984 19.2803 19.2803 19.5440 19.5440 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 0.9999 0.9999 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2440 0.2257 ( 2155 PWs) bands (ev): -46.4287 -46.4287 -46.4138 -46.4138 -20.8276 -20.8276 -20.7978 -20.7978 -20.0471 -20.0471 -20.0177 -20.0177 -19.9199 -19.9199 -19.8926 -19.8926 11.4024 11.4024 11.8739 11.8739 12.3224 12.3224 12.4574 12.4574 12.9334 12.9334 13.1407 13.1407 13.5472 13.5472 13.9250 13.9250 14.3534 14.3534 14.6578 14.6578 15.3084 15.3084 16.0246 16.0246 16.2260 16.2260 17.1935 17.1935 17.7203 17.7203 17.9285 17.9285 18.8151 18.8151 19.0800 19.0800 19.3231 19.3231 19.5184 19.5184 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 0.0600 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2123 PWs) bands (ev): -46.4269 -46.4269 -46.3785 -46.3785 -20.8881 -20.8881 -20.8102 -20.8102 -20.0706 -20.0706 -20.0590 -20.0590 -20.0391 -20.0391 -19.8639 -19.8639 10.9747 10.9747 11.9980 11.9980 12.3510 12.3510 12.6346 12.6346 13.0241 13.0241 13.1113 13.1113 13.6344 13.6344 14.2664 14.2664 14.6581 14.6581 15.2878 15.2878 15.3946 15.3946 16.2538 16.2538 16.3965 16.3965 17.1134 17.1134 17.6609 17.6609 18.4465 18.4465 18.8118 18.8118 19.2374 19.2374 19.4953 19.4953 19.5658 19.5658 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 0.1129 ( 2150 PWs) bands (ev): -46.4269 -46.4269 -46.3787 -46.3787 -20.8871 -20.8871 -20.8101 -20.8101 -20.0701 -20.0701 -20.0572 -20.0572 -20.0393 -20.0393 -19.8651 -19.8651 11.0938 11.0938 11.9667 11.9667 12.2267 12.2267 12.5895 12.5895 12.9110 12.9110 13.0280 13.0280 13.8076 13.8076 14.2845 14.2845 14.6455 14.6455 14.7834 14.7834 15.5455 15.5455 15.8195 15.8195 16.8268 16.8268 17.5643 17.5643 17.7803 17.7803 18.5657 18.5657 18.7856 18.7856 19.2125 19.2125 19.4329 19.4329 19.7427 19.7427 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 0.9997 0.9997 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 0.2257 ( 2147 PWs) bands (ev): -46.4267 -46.4267 -46.3788 -46.3788 -20.8856 -20.8856 -20.8100 -20.8100 -20.0693 -20.0693 -20.0541 -20.0541 -20.0399 -20.0399 -19.8671 -19.8671 11.3816 11.3816 11.9443 11.9443 12.0816 12.0816 12.3036 12.3036 12.6803 12.6803 13.1842 13.1842 13.8232 13.8232 14.0098 14.0098 14.5253 14.5253 14.7648 14.7648 15.3430 15.3430 15.7045 15.7045 17.4717 17.4717 17.5173 17.5173 18.4110 18.4110 18.7845 18.7845 19.0590 19.0590 19.3489 19.3489 19.4448 19.4448 19.6865 19.6865 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 0.1220-0.0000 ( 2135 PWs) bands (ev): -46.4223 -46.4223 -46.3832 -46.3832 -20.8811 -20.8811 -20.8181 -20.8181 -20.0827 -20.0827 -20.0722 -20.0722 -20.0013 -20.0013 -19.8739 -19.8739 11.1936 11.1936 12.0176 12.0176 12.3647 12.3647 12.6651 12.6651 12.9909 12.9909 13.2964 13.2964 13.6562 13.6562 14.3285 14.3285 14.5815 14.5815 14.9334 14.9334 15.4316 15.4316 15.7587 15.7587 16.6387 16.6387 17.2325 17.2325 17.6253 17.6253 18.4641 18.4641 18.7164 18.7164 19.1705 19.1705 19.4066 19.4066 19.6546 19.6546 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 0.1220 0.1129 ( 2141 PWs) bands (ev): -46.4223 -46.4223 -46.3833 -46.3833 -20.8803 -20.8803 -20.8181 -20.8181 -20.0829 -20.0829 -20.0714 -20.0714 -20.0002 -20.0002 -19.8745 -19.8745 11.2381 11.2381 11.9116 11.9116 12.2742 12.2742 12.6194 12.6194 12.9612 12.9612 13.2428 13.2428 13.6427 13.6427 14.1364 14.1364 14.6690 14.6690 15.0613 15.0613 15.4206 15.4206 15.6928 15.6928 16.8406 16.8406 17.5742 17.5742 17.7462 17.7462 18.4751 18.4751 18.7540 18.7540 19.1720 19.1720 19.4756 19.4756 19.6158 19.6158 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 0.1220 0.2257 ( 2144 PWs) bands (ev): -46.4222 -46.4222 -46.3834 -46.3834 -20.8790 -20.8790 -20.8179 -20.8179 -20.0831 -20.0831 -20.0705 -20.0705 -19.9983 -19.9983 -19.8755 -19.8755 11.3900 11.3900 11.7260 11.7260 12.1641 12.1641 12.4658 12.4658 12.7477 12.7477 13.2164 13.2164 13.6923 13.6923 14.1213 14.1213 14.6026 14.6026 15.1205 15.1205 15.2981 15.2981 15.7041 15.7041 17.4885 17.4885 17.6835 17.6835 18.3062 18.3062 18.5719 18.5719 18.9305 18.9305 19.3712 19.3712 19.4941 19.4941 19.6779 19.6779 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 0.2440-0.0000 ( 2140 PWs) bands (ev): -46.4103 -46.4103 -46.3953 -46.3953 -20.8624 -20.8624 -20.8384 -20.8384 -20.0906 -20.0906 -20.0830 -20.0830 -19.9492 -19.9492 -19.9035 -19.9035 11.7076 11.7076 11.9827 11.9827 12.4741 12.4741 12.6814 12.6814 12.9569 12.9569 13.4601 13.4601 13.7468 13.7468 14.1328 14.1328 14.3585 14.3585 14.8275 14.8275 15.1418 15.1418 15.7205 15.7205 16.5296 16.5296 17.1654 17.1654 17.8116 17.8116 18.3647 18.3647 18.7032 18.7032 18.9412 18.9412 19.4368 19.4368 19.8048 19.8050 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2440 0.1129 ( 2146 PWs) bands (ev): -46.4103 -46.4103 -46.3954 -46.3954 -20.8620 -20.8620 -20.8382 -20.8382 -20.0910 -20.0910 -20.0832 -20.0832 -19.9478 -19.9478 -19.9028 -19.9028 11.6085 11.6085 11.8599 11.8599 12.2666 12.2666 12.4665 12.4665 13.1081 13.1081 13.4579 13.4579 13.6692 13.6692 14.0920 14.0920 14.5759 14.5759 14.9978 14.9978 15.3420 15.3420 15.9946 15.9946 16.5821 16.5821 17.3322 17.3322 17.8655 17.8655 18.3582 18.3582 18.7927 18.7927 19.1032 19.1032 19.4257 19.4257 19.6924 19.6924 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 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2440 0.2257 ( 2150 PWs) bands (ev): -46.4102 -46.4102 -46.3954 -46.3954 -20.8613 -20.8613 -20.8380 -20.8380 -20.0916 -20.0916 -20.0835 -20.0835 -19.9456 -19.9456 -19.9019 -19.9019 11.5456 11.5456 11.6646 11.6646 12.0472 12.0472 12.1717 12.1717 13.0940 13.0940 13.4544 13.4544 13.5992 13.5992 13.9960 13.9960 14.9137 14.9137 15.2374 15.2374 15.7244 15.7244 16.1740 16.1740 17.0683 17.0683 17.5432 17.5432 18.0617 18.0617 18.4446 18.4446 19.1438 19.1438 19.3248 19.3248 19.5294 19.5294 19.6131 19.6131 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 = 0.4444-0.0000-0.0000 ( 2138 PWs) bands (ev): -46.4144 -46.4144 -46.3665 -46.3665 -20.9148 -20.9148 -20.8535 -20.8535 -20.1255 -20.1255 -20.0818 -20.0818 -20.0481 -20.0481 -19.8566 -19.8566 11.7065 11.7065 11.7633 11.7633 12.1456 12.1456 12.6221 12.6221 12.9355 12.9355 13.0589 13.0589 13.8729 13.8729 14.3910 14.3910 14.6360 14.6360 15.2335 15.2335 15.8918 15.8918 16.6170 16.6170 16.8498 16.8498 17.2435 17.2435 17.5768 17.5768 18.2934 18.2934 19.1233 19.1233 19.3354 19.3354 19.7146 19.7146 20.0555 20.0555 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 0.1129 ( 2150 PWs) bands (ev): -46.4144 -46.4144 -46.3666 -46.3666 -20.9136 -20.9136 -20.8528 -20.8528 -20.1247 -20.1247 -20.0817 -20.0817 -20.0459 -20.0459 -19.8576 -19.8576 11.6353 11.6353 11.7543 11.7543 11.9786 11.9786 12.4882 12.4882 12.7133 12.7133 12.9635 12.9635 13.8614 13.8614 14.5255 14.5255 14.6892 14.6892 15.1720 15.1720 15.9000 15.9000 16.5487 16.5487 17.1104 17.1104 17.5693 17.5693 18.0231 18.0231 18.5753 18.5753 19.1349 19.1349 19.4480 19.4480 19.8022 19.8022 20.1312 20.1312 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 0.0001 0.0001 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 0.2257 ( 2145 PWs) bands (ev): -46.4144 -46.4144 -46.3667 -46.3667 -20.9117 -20.9117 -20.8518 -20.8518 -20.1232 -20.1232 -20.0816 -20.0816 -20.0424 -20.0424 -19.8592 -19.8592 11.4966 11.4966 11.7039 11.7039 11.8404 11.8404 12.1929 12.1929 12.3996 12.3996 13.1696 13.1696 13.7006 13.7006 14.0718 14.0718 14.8934 14.8934 15.3822 15.3822 15.9117 15.9117 17.1203 17.1203 17.4534 17.4534 17.5875 17.5875 18.5836 18.5836 18.9187 18.9187 19.1351 19.1351 19.9326 19.9326 20.0634 20.0634 20.2100 20.2100 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 0.1220-0.0000 ( 2134 PWs) bands (ev): -46.4099 -46.4099 -46.3711 -46.3711 -20.9088 -20.9088 -20.8591 -20.8591 -20.1285 -20.1285 -20.1073 -20.1073 -20.0067 -20.0067 -19.8670 -19.8670 11.6438 11.6438 11.8694 11.8694 12.1854 12.1854 12.6839 12.6839 13.0242 13.0242 13.2110 13.2110 13.5366 13.5366 14.4023 14.4023 14.9187 14.9187 15.3201 15.3201 15.7075 15.7075 16.4624 16.4624 16.7923 16.7923 17.1809 17.1809 17.6456 17.6456 18.3997 18.3997 18.8931 18.8931 19.2518 19.2518 19.4897 19.4897 20.1036 20.1036 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 0.1220 0.1129 ( 2141 PWs) bands (ev): -46.4099 -46.4099 -46.3712 -46.3712 -20.9077 -20.9077 -20.8585 -20.8585 -20.1280 -20.1280 -20.1069 -20.1069 -20.0049 -20.0049 -19.8675 -19.8675 11.4959 11.4959 11.7602 11.7602 11.9975 11.9975 12.6334 12.6334 12.9279 12.9279 13.1401 13.1401 13.5721 13.5721 14.0689 14.0689 15.0121 15.0121 15.5014 15.5014 15.9313 15.9313 16.6550 16.6550 17.0173 17.0173 17.7149 17.7149 17.9038 17.9038 18.4535 18.4535 19.0633 19.0633 19.3838 19.3838 19.6100 19.6100 19.9743 19.9743 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 0.2815 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1220 0.2257 ( 2148 PWs) bands (ev): -46.4099 -46.4099 -46.3714 -46.3714 -20.9060 -20.9060 -20.8575 -20.8575 -20.1271 -20.1271 -20.1062 -20.1062 -20.0020 -20.0020 -19.8683 -19.8683 11.2957 11.2957 11.5841 11.5841 11.7916 11.7916 12.4849 12.4849 12.6520 12.6520 13.0632 13.0632 13.6217 13.6217 14.0427 14.0427 14.8564 14.8564 15.4371 15.4371 16.4724 16.4724 17.1649 17.1649 17.8027 17.8027 17.9507 17.9507 18.3933 18.3933 18.6501 18.6501 19.2295 19.2295 19.7007 19.7007 19.8423 19.8423 20.0448 20.0448 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 0.9985 0.9985 0.0124 0.0124 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 0.2440-0.0000 ( 2128 PWs) bands (ev): -46.3980 -46.3980 -46.3832 -46.3832 -20.8931 -20.8931 -20.8741 -20.8741 -20.1322 -20.1322 -20.1265 -20.1265 -19.9484 -19.9484 -19.8986 -19.8986 11.6412 11.6412 11.8430 11.8430 12.3912 12.3912 12.7514 12.7514 13.0789 13.0789 13.4468 13.4468 13.8784 13.8784 13.9817 13.9817 14.4134 14.4134 15.4403 15.4403 16.1196 16.1196 16.4378 16.4378 16.5175 16.5175 16.9862 16.9862 17.8469 17.8469 18.3628 18.3628 18.7276 18.7276 18.8993 18.8993 19.6948 19.6948 20.4521 20.4521 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 0.9626 0.9626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2440 0.1129 ( 2140 PWs) bands (ev): -46.3981 -46.3981 -46.3833 -46.3833 -20.8923 -20.8923 -20.8735 -20.8735 -20.1320 -20.1320 -20.1261 -20.1261 -19.9470 -19.9470 -19.8979 -19.8979 11.4612 11.4612 11.6833 11.6833 12.1105 12.1105 12.5603 12.5603 13.1136 13.1136 13.3515 13.3515 13.5117 13.5117 14.0683 14.0683 14.7135 14.7135 15.8263 15.8263 16.4160 16.4160 16.7966 16.7966 16.8677 16.8677 17.4768 17.4768 18.0006 18.0006 18.4244 18.4244 18.7737 18.7737 19.0524 19.0524 19.6864 19.6864 20.3034 20.3034 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2440 0.2257 ( 2141 PWs) bands (ev): -46.3981 -46.3981 -46.3834 -46.3834 -20.8910 -20.8910 -20.8725 -20.8725 -20.1317 -20.1317 -20.1257 -20.1257 -19.9446 -19.9446 -19.8969 -19.8969 11.2230 11.2230 11.4469 11.4469 11.8173 11.8173 12.2620 12.2620 12.9855 12.9855 13.2588 13.2588 13.3136 13.3136 13.8839 13.8839 15.4216 15.4216 16.0700 16.0700 17.0692 17.0692 17.3805 17.3805 17.6009 17.6009 18.0570 18.0570 18.4447 18.4447 18.5503 18.5503 19.0027 19.0027 19.3503 19.3503 19.8044 19.8044 19.9228 19.9228 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 0.0000 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 17.8911 ev ! total energy = -421.58112777 Ry Harris-Foulkes estimate = -421.58112771 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.52934163 Ry hartree contribution = 70.85286469 Ry xc contribution = -88.07440841 Ry ewald contribution = -336.83004688 Ry smearing contrib. (-TS) = -0.00019556 Ry convergence has been achieved in 14 iterations Writing output data file VPt.save init_run : 3.21s CPU 3.80s WALL ( 1 calls) electrons : 94.33s CPU 95.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.28s WALL ( 1 calls) potinit : 0.09s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 77.35s CPU 78.23s WALL ( 14 calls) sum_band : 13.57s CPU 13.80s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.24s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.17s CPU 0.21s WALL ( 15 calls) newd : 3.14s CPU 3.16s WALL ( 15 calls) mix_rho : 0.11s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 1305 calls) cegterg : 75.30s CPU 76.09s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.28s WALL ( 630 calls) addusdens : 1.43s CPU 1.44s WALL ( 14 calls) Called by *egterg: h_psi : 46.45s CPU 48.15s WALL ( 2728 calls) s_psi : 4.58s CPU 4.59s WALL ( 2728 calls) g_psi : 0.03s CPU 0.05s WALL ( 2053 calls) cdiaghg : 19.30s CPU 18.65s WALL ( 2683 calls) cegterg:over : 2.66s CPU 2.29s WALL ( 2053 calls) cegterg:upda : 0.28s CPU 0.79s WALL ( 2053 calls) cegterg:last : 0.11s CPU 0.37s WALL ( 631 calls) Called by h_psi: h_psi:vloc : 41.97s CPU 43.04s WALL ( 2728 calls) h_psi:vnl : 4.46s CPU 5.06s WALL ( 2728 calls) add_vuspsi : 2.21s CPU 2.84s WALL ( 2728 calls) General routines calbec : 3.28s CPU 3.12s WALL ( 3358 calls) fft : 0.54s CPU 0.62s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 50.08s CPU 49.43s WALL ( 449532 calls) interpolate : 0.15s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 45.25s CPU 38.07s WALL ( 450097 calls) PWSCF : 1m42.20s CPU 1m45.95s WALL This run was terminated on: 16: 9:41 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=