Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:26 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 47 13 2283 2283 349 Max 48 48 14 2288 2288 354 Sum 1719 1719 501 82297 82297 12691 bravais-lattice index = 14 lattice parameter (alat) = 6.0074 a.u. unit-cell volume = 852.1419 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.007439 celldm(2)= 1.872098 celldm(3)= 2.099497 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 1.872098 0.000000 ) a(3) = ( 0.000000 0.000000 2.099497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.534160 -0.000000 ) b(3) = ( 0.000000 0.000000 0.476305 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9360491 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0497483 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9360491 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0497483 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9360491 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0497483 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9360491 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0497483 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1190762), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2381523), wk = 0.0078125 k( 4) = ( 0.0000000 0.1335400 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1335400 0.1190762), wk = 0.0312500 k( 6) = ( 0.0000000 0.1335400 -0.2381523), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2670800 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2670800 0.1190762), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2670800 -0.2381523), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1190762), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2381523), wk = 0.0156250 k( 13) = ( 0.1250000 0.1335400 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1335400 0.1190762), wk = 0.0625000 k( 15) = ( 0.1250000 0.1335400 -0.2381523), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2670800 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2670800 0.1190762), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2670800 -0.2381523), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1190762), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2381523), wk = 0.0156250 k( 22) = ( 0.2500000 0.1335400 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1335400 0.1190762), wk = 0.0625000 k( 24) = ( 0.2500000 0.1335400 -0.2381523), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2670800 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2670800 0.1190762), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2670800 -0.2381523), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1190762), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2381523), wk = 0.0156250 k( 31) = ( 0.3750000 0.1335400 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1335400 0.1190762), wk = 0.0625000 k( 33) = ( 0.3750000 0.1335400 -0.2381523), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2670800 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2670800 0.1190762), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2670800 -0.2381523), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1190762), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2381523), wk = 0.0078125 k( 40) = ( -0.5000000 0.1335400 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1335400 0.1190762), wk = 0.0312500 k( 42) = ( -0.5000000 0.1335400 -0.2381523), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2670800 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2670800 0.1190762), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2670800 -0.2381523), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0625000 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 82297 G-vectors FFT dimensions: ( 36, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 578, 62) NL pseudopotentials 0.90 Mb ( 289, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2288) G-vector shells 0.01 Mb ( 1108) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 578, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 51.99611, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.4 secs total energy = -456.19501780 Ry Harris-Foulkes estimate = -456.56058047 Ry estimated scf accuracy < 0.52281296 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.6 secs total energy = -455.87909603 Ry Harris-Foulkes estimate = -456.85416425 Ry estimated scf accuracy < 3.11566432 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 35.5 secs total energy = -456.39573258 Ry Harris-Foulkes estimate = -456.44180911 Ry estimated scf accuracy < 0.17886022 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.2 secs total energy = -456.41254914 Ry Harris-Foulkes estimate = -456.41444196 Ry estimated scf accuracy < 0.00646739 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 4.5 total cpu time spent up to now is 54.7 secs total energy = -456.41514429 Ry Harris-Foulkes estimate = -456.41561189 Ry estimated scf accuracy < 0.00157217 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-06, avg # of iterations = 2.3 total cpu time spent up to now is 63.0 secs total energy = -456.41538004 Ry Harris-Foulkes estimate = -456.41538788 Ry estimated scf accuracy < 0.00001939 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 3.2 total cpu time spent up to now is 73.4 secs total energy = -456.41538853 Ry Harris-Foulkes estimate = -456.41538849 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.9 total cpu time spent up to now is 82.9 secs total energy = -456.41538866 Ry Harris-Foulkes estimate = -456.41538869 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-10, avg # of iterations = 2.1 total cpu time spent up to now is 91.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10291 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0690 -32.0690 -32.0666 -32.0666 -28.9733 -28.9733 -28.9711 -28.9711 -28.8163 -28.8163 -28.8124 -28.8124 -0.8387 -0.8387 1.2158 1.2158 2.1973 2.1973 2.5928 2.5928 5.7971 5.7971 6.4582 6.4582 7.6568 7.6568 8.1919 8.1919 8.5280 8.5280 8.8783 8.8783 9.0815 9.0815 9.5906 9.5906 9.8290 9.8290 9.8545 9.8545 10.3753 10.3753 10.8219 10.8219 10.8586 10.8586 10.9636 10.9636 13.3544 13.3544 14.0612 14.0612 14.8296 14.8296 15.7162 15.7162 16.4185 16.4186 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 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 0.0000 0.1191 ( 10304 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0686 -32.0686 -32.0670 -32.0670 -28.9729 -28.9729 -28.9715 -28.9715 -28.8157 -28.8157 -28.8130 -28.8130 -0.6372 -0.6372 0.7166 0.7166 2.3912 2.3912 2.6011 2.6011 5.8551 5.8551 7.0231 7.0231 7.2680 7.2680 7.7525 7.7525 8.2160 8.2160 9.2613 9.2613 9.2949 9.2949 9.8219 9.8219 9.8500 9.8500 9.8989 9.8989 10.7231 10.7231 10.8038 10.8038 10.8902 10.8902 10.9317 10.9317 13.4682 13.4682 14.0063 14.0063 14.4227 14.4227 15.0924 15.0924 15.5151 15.5151 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 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 0.0000-0.2382 ( 10280 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0678 -32.0678 -32.0678 -32.0678 -28.9722 -28.9722 -28.9722 -28.9722 -28.8143 -28.8143 -28.8143 -28.8143 -0.0685 -0.0685 -0.0685 -0.0685 2.5665 2.5665 2.5665 2.5665 6.2529 6.2529 6.2529 6.2529 7.7491 7.7491 7.7491 7.7491 8.7967 8.7967 8.7967 8.7967 9.5253 9.5253 9.5253 9.5253 9.9017 9.9017 9.9017 9.9017 10.7662 10.7662 10.7662 10.7662 11.0392 11.0392 11.0392 11.0392 13.9326 13.9326 13.9326 13.9326 14.4459 14.4459 14.4459 14.4459 15.2619 15.2619 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 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 0.1335-0.0000 ( 10324 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0687 -32.0687 -32.0670 -32.0670 -28.9730 -28.9730 -28.9715 -28.9715 -28.8158 -28.8158 -28.8129 -28.8129 -0.5756 -0.5756 1.0184 1.0184 2.1317 2.1317 2.1947 2.1947 6.0959 6.0959 6.7166 6.7166 6.9883 6.9883 8.2569 8.2569 8.8755 8.8755 8.8875 8.8875 9.3133 9.3133 9.7520 9.7520 9.8383 9.8383 9.8862 9.8862 10.7352 10.7352 10.8137 10.8137 10.8477 10.8477 10.9598 10.9598 13.5885 13.5885 14.5213 14.5213 14.6111 14.6111 15.3378 15.3378 16.6231 16.6231 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 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 0.1335 0.1191 ( 10316 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0685 -32.0685 -32.0672 -32.0672 -28.9728 -28.9728 -28.9717 -28.9717 -28.8154 -28.8154 -28.8134 -28.8134 -0.3808 -0.3808 0.8050 0.8050 1.8262 1.8262 2.3056 2.3056 6.2839 6.2839 6.8149 6.8149 7.2036 7.2036 8.2972 8.2972 8.6661 8.6661 9.1870 9.1870 9.3978 9.3978 9.7577 9.7577 9.8053 9.8053 9.9182 9.9182 10.4558 10.4558 10.7956 10.7956 10.8341 10.8341 10.9319 10.9319 13.8096 13.8096 14.2583 14.2583 14.5489 14.5489 14.8780 14.8780 15.9774 15.9774 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 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 0.1335-0.2382 ( 10324 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0679 -32.0679 -32.0679 -32.0679 -28.9722 -28.9722 -28.9722 -28.9722 -28.8144 -28.8144 -28.8144 -28.8144 0.1579 0.1579 0.1579 0.1579 2.0186 2.0186 2.0186 2.0186 6.5767 6.5767 6.5767 6.5767 8.0070 8.0070 8.0070 8.0070 8.8954 8.8954 8.8954 8.8954 9.6891 9.6891 9.6891 9.6891 9.8560 9.8560 9.8560 9.8560 10.5245 10.5245 10.5245 10.5245 10.8515 10.8515 10.8515 10.8515 13.4477 13.4477 13.4477 13.4477 15.4148 15.4148 15.4148 15.4148 15.7608 15.7608 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 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 = 0.0000-0.2671 0.0000 ( 10316 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0679 -32.0679 -32.0679 -32.0679 -28.9723 -28.9723 -28.9723 -28.9723 -28.8144 -28.8144 -28.8144 -28.8144 0.1610 0.1610 0.1610 0.1610 2.1065 2.1065 2.1065 2.1065 6.0132 6.0132 6.0132 6.0132 8.4504 8.4504 8.4504 8.4504 8.6835 8.6835 8.6835 8.6835 9.6680 9.6680 9.6680 9.6680 9.8889 9.8889 9.8889 9.8889 10.7705 10.7705 10.7705 10.7705 10.8225 10.8225 10.8225 10.8225 14.4203 14.4203 14.4203 14.4203 15.4978 15.4978 15.4979 15.4979 15.8937 15.8937 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 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 = 0.0000-0.2671 0.1191 ( 10338 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0679 -32.0679 -32.0679 -32.0679 -28.9723 -28.9723 -28.9723 -28.9723 -28.8144 -28.8144 -28.8144 -28.8144 0.3169 0.3169 0.3169 0.3169 1.7619 1.7619 1.7619 1.7619 6.4058 6.4058 6.4058 6.4058 8.3525 8.3525 8.3525 8.3525 8.8560 8.8560 8.8560 8.8560 9.7140 9.7140 9.7140 9.7140 9.8839 9.8839 9.8839 9.8839 10.5138 10.5138 10.5138 10.5138 10.8576 10.8576 10.8576 10.8576 13.7372 13.7372 13.7372 13.7372 15.8105 15.8105 15.8106 15.8106 16.0664 16.0664 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 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 = 0.0000-0.2671-0.2382 ( 10328 PWs) bands (ev): -59.4567 -59.4567 -59.4567 -59.4567 -32.0679 -32.0679 -32.0679 -32.0679 -28.9723 -28.9723 -28.9723 -28.9723 -28.8144 -28.8144 -28.8144 -28.8144 0.5647 0.5647 0.5647 0.5647 1.3523 1.3523 1.3523 1.3523 6.7798 6.7798 6.7798 6.7798 8.6524 8.6524 8.6524 8.6524 8.7374 8.7374 8.7374 8.7374 9.4151 9.4151 9.4151 9.4151 9.7540 9.7540 9.7540 9.7540 10.7839 10.7839 10.7839 10.7839 10.8910 10.8910 10.8910 10.8910 12.9976 12.9976 12.9976 12.9976 15.8523 15.8523 15.8523 15.8523 16.2136 16.2136 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 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 = 0.1250-0.0000-0.0000 ( 10303 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0726 -32.0726 -32.0704 -32.0704 -28.9799 -28.9799 -28.9778 -28.9778 -28.8186 -28.8186 -28.8149 -28.8149 -0.6035 -0.6035 1.4211 1.4211 2.3689 2.3689 2.7397 2.7397 6.0536 6.0536 6.6945 6.6945 7.8646 7.8646 7.9875 7.9875 8.6280 8.6280 8.7078 8.7078 9.0068 9.0068 9.6577 9.6577 10.0006 10.0006 10.0802 10.0802 10.3338 10.3338 10.5784 10.5784 10.7329 10.7329 10.8551 10.8551 12.6338 12.6338 13.4388 13.4388 14.3676 14.3676 15.1385 15.1385 16.0379 16.0379 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 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 = 0.1250-0.0000 0.1191 ( 10292 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0723 -32.0723 -32.0707 -32.0707 -28.9796 -28.9796 -28.9781 -28.9781 -28.8181 -28.8181 -28.8154 -28.8154 -0.4035 -0.4035 0.9340 0.9340 2.5512 2.5512 2.7487 2.7487 6.0916 6.0916 7.2528 7.2528 7.4571 7.4571 7.9070 7.9070 8.0684 8.0684 9.1701 9.1701 9.3058 9.3058 9.3903 9.3903 9.9618 9.9618 10.1272 10.1272 10.4235 10.4235 10.4964 10.4964 11.0331 11.0331 11.1664 11.1664 12.9132 12.9132 13.6473 13.6473 13.9733 13.9733 14.3904 14.3904 15.6009 15.6010 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 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 = 0.1250-0.0000-0.2382 ( 10292 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0715 -32.0715 -32.0714 -32.0714 -28.9789 -28.9789 -28.9787 -28.9787 -28.8168 -28.8168 -28.8167 -28.8167 0.1599 0.1599 0.1601 0.1601 2.7164 2.7164 2.7181 2.7181 6.4505 6.4505 6.4671 6.4671 7.9242 7.9242 7.9303 7.9303 8.6567 8.6567 8.6947 8.6947 9.5007 9.5007 9.5335 9.5335 9.9166 9.9166 9.9416 9.9416 10.3017 10.3017 10.3568 10.3568 11.2317 11.2317 11.2902 11.2902 13.4605 13.4605 13.5867 13.5867 14.3376 14.3376 14.4547 14.4547 14.6695 14.6695 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 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 = 0.1250 0.1335-0.0000 ( 10297 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0723 -32.0723 -32.0707 -32.0707 -28.9796 -28.9796 -28.9781 -28.9781 -28.8181 -28.8181 -28.8155 -28.8155 -0.3477 -0.3477 1.1964 1.1964 2.3502 2.3502 2.3764 2.3764 6.2850 6.2850 6.9031 6.9031 7.1777 7.1777 8.2713 8.2713 8.7344 8.7344 9.0311 9.0311 9.2280 9.2280 9.4254 9.4254 9.8564 9.8564 9.9820 9.9820 10.4785 10.4785 10.6623 10.6623 10.8778 10.8778 11.2459 11.2459 13.0277 13.0277 13.8292 13.8292 14.4976 14.4976 15.0913 15.0913 15.4437 15.4437 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 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 = 0.1250 0.1335 0.1191 ( 10307 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0720 -32.0720 -32.0709 -32.0709 -28.9794 -28.9794 -28.9784 -28.9784 -28.8177 -28.8177 -28.8159 -28.8159 -0.1549 -0.1549 0.9998 0.9998 2.0289 2.0289 2.4900 2.4900 6.4686 6.4686 7.0250 7.0250 7.3646 7.3646 8.3100 8.3100 8.6343 8.6343 9.0275 9.0275 9.2262 9.2262 9.5328 9.5328 9.8320 9.8320 10.1604 10.1604 10.3843 10.3843 10.6498 10.6498 10.8214 10.8214 11.1309 11.1309 13.3239 13.3239 13.8939 13.8939 14.3877 14.3877 14.5494 14.5494 15.0047 15.0047 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 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 = 0.1250 0.1335-0.2382 ( 10346 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0716 -32.0716 -32.0715 -32.0715 -28.9790 -28.9790 -28.9788 -28.9788 -28.8169 -28.8169 -28.8168 -28.8168 0.3756 0.3756 0.3759 0.3759 2.2055 2.2055 2.2068 2.2068 6.7639 6.7639 6.7721 6.7721 8.1320 8.1320 8.1439 8.1439 8.6971 8.6971 8.7563 8.7563 9.3188 9.3188 9.3736 9.3736 10.1539 10.1539 10.1846 10.1846 10.4571 10.4571 10.4573 10.4573 10.9072 10.9072 10.9721 10.9721 13.4857 13.4857 13.5132 13.5132 13.9999 13.9999 14.0675 14.0675 15.6221 15.6229 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 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 = 0.1250-0.2671 0.0000 ( 10286 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0716 -32.0716 -32.0713 -32.0713 -28.9791 -28.9791 -28.9786 -28.9786 -28.8168 -28.8168 -28.8167 -28.8167 0.3645 0.3645 0.3646 0.3646 2.3101 2.3101 2.3194 2.3194 6.2339 6.2339 6.2371 6.2371 8.4375 8.4375 8.4418 8.4418 8.6256 8.6256 8.6583 8.6583 9.4925 9.4925 9.5899 9.5899 9.8481 9.8481 9.8850 9.8850 10.5226 10.5226 10.5468 10.5468 11.0972 11.0972 11.1686 11.1686 13.9925 13.9925 14.0774 14.0774 14.7541 14.7541 14.9198 14.9198 15.0794 15.0794 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 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 = 0.1250-0.2671 0.1191 ( 10328 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0716 -32.0716 -32.0714 -32.0714 -28.9791 -28.9791 -28.9787 -28.9787 -28.8168 -28.8168 -28.8168 -28.8168 0.5157 0.5157 0.5160 0.5160 1.9782 1.9782 1.9844 1.9844 6.6098 6.6098 6.6155 6.6155 8.3232 8.3232 8.3266 8.3266 8.8273 8.8273 8.8398 8.8398 9.3574 9.3574 9.3783 9.3783 9.9802 9.9802 10.0069 10.0069 10.5851 10.5851 10.6010 10.6010 10.9673 10.9673 11.0361 11.0361 13.6700 13.6700 13.7384 13.7384 14.4851 14.4851 14.5667 14.5667 15.3037 15.3051 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 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 = 0.1250-0.2671-0.2382 ( 10328 PWs) bands (ev): -59.4556 -59.4556 -59.4556 -59.4556 -32.0715 -32.0715 -32.0715 -32.0715 -28.9789 -28.9789 -28.9789 -28.9789 -28.8168 -28.8168 -28.8168 -28.8168 0.7494 0.7494 0.7494 0.7494 1.5906 1.5906 1.5906 1.5906 6.9788 6.9788 6.9788 6.9788 8.3938 8.3938 8.3938 8.3938 8.8884 8.8884 8.8884 8.8884 9.4322 9.4322 9.4322 9.4322 9.5143 9.5143 9.5143 9.5143 10.7482 10.7482 10.7482 10.7482 11.3197 11.3197 11.3197 11.3197 12.9743 12.9743 12.9743 12.9743 14.6945 14.6945 14.6945 14.6945 14.9608 14.9608 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 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 = 0.2500-0.0000-0.0000 ( 10261 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0813 -32.0813 -32.0795 -32.0795 -28.9973 -28.9973 -28.9957 -28.9957 -28.8221 -28.8221 -28.8191 -28.8191 0.0874 0.0874 1.9923 1.9923 2.8522 2.8522 3.1450 3.1450 6.7438 6.7438 7.3753 7.3753 7.5648 7.5648 8.0980 8.0980 8.2340 8.2340 8.2821 8.2821 9.1811 9.1811 9.5860 9.5860 9.8135 9.8135 10.0755 10.0755 10.1257 10.1257 10.5163 10.5163 10.5706 10.5706 10.7007 10.7007 11.6548 11.6548 12.6429 12.6429 13.3525 13.3525 14.0132 14.0132 14.3609 14.3609 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 1.0000 1.0000 0.2091 0.2091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1191 ( 10285 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0811 -32.0811 -32.0798 -32.0798 -28.9971 -28.9971 -28.9959 -28.9959 -28.8217 -28.8217 -28.8196 -28.8196 0.2824 0.2824 1.5589 1.5589 2.9833 2.9833 3.1521 3.1521 6.7071 6.7071 7.6742 7.6742 7.6914 7.6914 7.9613 7.9613 8.3665 8.3665 8.4319 8.4319 8.7017 8.7017 9.2463 9.2463 9.8319 9.8319 9.9472 9.9472 10.0924 10.0924 10.3179 10.3179 11.0901 11.0901 11.3541 11.3541 11.8304 11.8304 12.5667 12.5667 13.7129 13.7129 14.1777 14.1777 14.3506 14.3506 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 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 = 0.2500-0.0000-0.2382 ( 10282 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0805 -32.0805 -32.0803 -32.0803 -28.9968 -28.9968 -28.9963 -28.9963 -28.8208 -28.8208 -28.8206 -28.8206 0.8280 0.8280 0.8280 0.8280 3.1192 3.1192 3.1232 3.1232 6.9326 6.9326 6.9499 6.9499 8.1745 8.1745 8.1945 8.1945 8.3329 8.3329 8.3815 8.3815 9.1333 9.1333 9.1768 9.1768 9.7641 9.7641 9.7869 9.7869 9.9909 9.9909 10.0696 10.0696 11.3032 11.3032 11.3187 11.3187 12.3337 12.3337 12.3732 12.3732 14.1371 14.1371 14.1893 14.1893 14.7870 14.7887 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 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 = 0.2500 0.1335-0.0000 ( 10296 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0811 -32.0811 -32.0798 -32.0798 -28.9972 -28.9972 -28.9959 -28.9959 -28.8217 -28.8217 -28.8196 -28.8196 0.3167 0.3167 1.6902 1.6902 2.8772 2.8772 2.9884 2.9884 6.7538 6.7538 7.2271 7.2271 7.5529 7.5529 8.2501 8.2501 8.3081 8.3081 8.8541 8.8541 9.0557 9.0557 9.2830 9.2830 9.6459 9.6459 9.9719 9.9719 10.1620 10.1620 10.2156 10.2156 10.8011 10.8011 10.8496 10.8496 12.1197 12.1197 13.1815 13.1815 13.8983 13.8983 14.0556 14.0556 14.1853 14.1853 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 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 = 0.2500 0.1335 0.1191 ( 10306 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0809 -32.0809 -32.0800 -32.0800 -28.9970 -28.9970 -28.9961 -28.9961 -28.8214 -28.8214 -28.8199 -28.8199 0.5027 0.5027 1.5472 1.5472 2.6052 2.6052 3.0129 3.0129 6.9091 6.9091 7.3898 7.3898 7.6004 7.6004 8.0928 8.0928 8.5013 8.5013 8.7000 8.7000 9.0227 9.0227 9.4228 9.4228 9.6497 9.6497 9.8583 9.8583 9.9602 9.9602 10.6756 10.6756 10.7785 10.7785 11.1023 11.1023 12.1782 12.1782 12.9796 12.9796 13.7047 13.7047 14.0003 14.0003 14.1536 14.1536 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 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 = 0.2500 0.1335-0.2382 ( 10308 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0805 -32.0805 -32.0804 -32.0804 -28.9967 -28.9967 -28.9964 -28.9964 -28.8208 -28.8208 -28.8206 -28.8206 1.0049 1.0049 1.0050 1.0050 2.7331 2.7331 2.7357 2.7357 7.1933 7.1933 7.2128 7.2128 7.8534 7.8534 7.8624 7.8624 8.7605 8.7605 8.8050 8.8050 9.0483 9.0483 9.0727 9.0727 9.7179 9.7179 9.7778 9.7778 10.4529 10.4529 10.4989 10.4989 11.0437 11.0437 11.0717 11.0717 12.5729 12.5729 12.5922 12.5922 13.4715 13.4715 13.5597 13.5597 14.3180 14.3185 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 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 = 0.2500-0.2671 0.0000 ( 10314 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0807 -32.0807 -32.0802 -32.0802 -28.9970 -28.9970 -28.9962 -28.9962 -28.8208 -28.8208 -28.8206 -28.8206 0.9433 0.9433 0.9439 0.9439 2.9057 2.9057 2.9239 2.9239 6.8125 6.8125 6.8440 6.8440 7.9266 7.9266 7.9272 7.9272 8.7234 8.7234 8.7900 8.7900 9.2021 9.2021 9.3359 9.3359 9.8142 9.8142 9.8646 9.8646 9.9746 9.9746 10.0790 10.0790 10.8957 10.8957 10.9616 10.9616 13.1431 13.1431 13.2596 13.2596 13.7478 13.7478 13.7561 13.7561 14.7792 14.7793 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 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 = 0.2500-0.2671 0.1191 ( 10302 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0806 -32.0806 -32.0803 -32.0803 -28.9969 -28.9969 -28.9963 -28.9963 -28.8207 -28.8207 -28.8206 -28.8206 1.0803 1.0803 1.0805 1.0805 2.6128 2.6128 2.6247 2.6247 7.0884 7.0884 7.1230 7.1230 7.8437 7.8437 7.8500 7.8500 8.7683 8.7683 8.7771 8.7771 9.3120 9.3120 9.3645 9.3645 9.7431 9.7431 9.8664 9.8664 10.2549 10.2549 10.2767 10.2767 10.9033 10.9033 10.9686 10.9686 12.7455 12.7455 12.7987 12.7987 13.8232 13.8232 13.8641 13.8641 14.4072 14.4072 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 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 = 0.2500-0.2671-0.2382 ( 10296 PWs) bands (ev): -59.4529 -59.4529 -59.4529 -59.4529 -32.0804 -32.0804 -32.0804 -32.0804 -28.9966 -28.9966 -28.9966 -28.9966 -28.8207 -28.8207 -28.8207 -28.8207 1.2754 1.2754 1.2754 1.2754 2.2831 2.2831 2.2831 2.2831 7.4579 7.4579 7.4579 7.4579 7.6549 7.6549 7.6549 7.6549 8.9518 8.9518 8.9518 8.9518 9.3025 9.3025 9.3025 9.3025 9.5820 9.5820 9.5820 9.5820 10.6690 10.6690 10.6690 10.6690 11.1061 11.1061 11.1061 11.1061 12.3892 12.3892 12.3892 12.3892 13.5195 13.5195 13.5195 13.5195 14.2836 14.2836 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 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 = 0.3750-0.0000-0.0000 ( 10289 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0900 -32.0900 -32.0891 -32.0891 -29.0165 -29.0165 -29.0157 -29.0157 -28.8231 -28.8231 -28.8214 -28.8214 1.1689 1.1689 2.6512 2.6512 3.4997 3.4997 3.6569 3.6569 6.4681 6.4681 7.2413 7.2413 7.6031 7.6031 7.6879 7.6879 7.9434 7.9434 8.3699 8.3699 8.9718 8.9718 9.0699 9.0699 9.6450 9.6450 9.7380 9.7380 10.2713 10.2713 10.3933 10.3933 10.4409 10.4409 10.8333 10.8333 11.7815 11.7815 12.1910 12.1910 13.2879 13.2879 13.6374 13.6374 13.7875 13.7875 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 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 = 0.3750-0.0000 0.1191 ( 10284 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0899 -32.0899 -32.0892 -32.0892 -29.0165 -29.0165 -29.0157 -29.0157 -28.8228 -28.8228 -28.8216 -28.8216 1.3522 1.3522 2.4262 2.4262 3.4581 3.4581 3.6362 3.6362 6.4423 6.4423 7.1620 7.1620 7.3282 7.3282 7.9504 7.9504 8.0235 8.0235 8.3587 8.3587 8.7844 8.7844 9.5889 9.5889 9.7770 9.7770 9.8351 9.8351 9.9831 9.9831 10.0292 10.0292 10.7708 10.7708 10.9425 10.9425 11.8378 11.8378 12.1458 12.1458 13.1998 13.1998 13.8915 13.8915 14.1046 14.1046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.2382 ( 10304 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0898 -32.0898 -32.0894 -32.0894 -29.0164 -29.0164 -29.0158 -29.0158 -28.8224 -28.8224 -28.8221 -28.8221 1.8480 1.8480 1.8491 1.8491 3.5427 3.5427 3.5536 3.5536 6.5769 6.5769 6.6637 6.6637 7.4478 7.4478 7.5648 7.5648 8.7334 8.7334 8.7401 8.7401 9.0229 9.0229 9.0828 9.0828 9.5116 9.5116 9.5465 9.5465 10.0254 10.0254 10.1056 10.1056 11.2363 11.2363 11.2546 11.2546 12.1402 12.1402 12.1412 12.1412 12.8831 12.8831 12.9373 12.9373 14.8399 14.8501 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 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 = 0.3750 0.1335-0.0000 ( 10273 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0900 -32.0900 -32.0892 -32.0892 -29.0166 -29.0166 -29.0156 -29.0156 -28.8228 -28.8228 -28.8216 -28.8216 1.3265 1.3265 2.2930 2.2930 3.5733 3.5733 3.8423 3.8423 6.7025 6.7025 7.0734 7.0734 7.1694 7.1694 7.8807 7.8807 8.0120 8.0120 8.5950 8.5950 8.6873 8.6873 9.1117 9.1117 9.4924 9.4924 9.6897 9.6897 9.9655 9.9655 10.0955 10.0955 10.4471 10.4471 10.8681 10.8681 12.1535 12.1535 12.4590 12.4590 13.4967 13.4967 13.9236 13.9236 14.3578 14.3579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1335 0.1191 ( 10280 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0899 -32.0899 -32.0893 -32.0893 -29.0165 -29.0165 -29.0157 -29.0157 -28.8227 -28.8227 -28.8218 -28.8218 1.4955 1.4955 2.2552 2.2552 3.4007 3.4007 3.7183 3.7183 6.5910 6.5910 6.9787 6.9787 7.3395 7.3395 7.7905 7.7905 8.0043 8.0043 8.4557 8.4557 9.0376 9.0376 9.1540 9.1540 9.3644 9.3644 9.8513 9.8513 9.9734 9.9734 10.2594 10.2594 10.7734 10.7734 10.9727 10.9727 12.0309 12.0309 12.4720 12.4720 13.2591 13.2591 13.7732 13.7732 14.1321 14.1321 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 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 = 0.3750 0.1335-0.2382 ( 10274 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0897 -32.0897 -32.0895 -32.0895 -29.0163 -29.0163 -29.0158 -29.0158 -28.8223 -28.8223 -28.8221 -28.8221 1.9196 1.9196 1.9205 1.9205 3.4349 3.4349 3.4406 3.4406 6.7270 6.7270 6.7414 6.7414 7.3974 7.3974 7.4047 7.4047 8.4300 8.4300 8.4495 8.4495 9.0325 9.0325 9.1453 9.1453 9.7175 9.7175 9.7459 9.7459 10.0373 10.0373 10.1419 10.1419 11.2111 11.2111 11.2151 11.2151 12.1119 12.1119 12.1547 12.1547 13.3337 13.3337 13.3848 13.3848 14.6757 14.6760 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 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 = 0.3750-0.2671-0.0000 ( 10308 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0900 -32.0900 -32.0893 -32.0893 -29.0167 -29.0167 -29.0156 -29.0156 -28.8224 -28.8224 -28.8221 -28.8221 1.7446 1.7446 1.7470 1.7470 3.7640 3.7640 3.7881 3.7881 6.9898 6.9898 7.1397 7.1397 7.5284 7.5284 7.5311 7.5311 7.9811 7.9811 8.2062 8.2062 8.3589 8.3589 8.4834 8.4834 9.8345 9.8345 9.8483 9.8483 9.9709 9.9709 10.1785 10.1785 10.5677 10.5677 10.6193 10.6193 12.6243 12.6243 12.6772 12.6772 13.7221 13.7221 13.7836 13.7837 14.6220 14.6228 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 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 = 0.3750-0.2671 0.1191 ( 10270 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0898 -32.0898 -32.0893 -32.0893 -29.0165 -29.0165 -29.0157 -29.0157 -28.8223 -28.8223 -28.8221 -28.8221 1.8574 1.8574 1.8589 1.8589 3.5559 3.5559 3.5717 3.5717 6.8084 6.8084 6.8710 6.8710 7.5341 7.5341 7.5382 7.5382 8.0662 8.0662 8.0858 8.0858 9.0985 9.0985 9.1549 9.1549 9.4429 9.4429 9.5386 9.5386 10.0061 10.0061 10.0313 10.0313 10.9713 10.9713 10.9923 10.9923 12.3953 12.3953 12.4383 12.4383 13.8104 13.8104 13.8574 13.8574 14.6908 14.6919 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 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 = 0.3750-0.2671-0.2382 ( 10268 PWs) bands (ev): -59.4502 -59.4502 -59.4502 -59.4502 -32.0896 -32.0896 -32.0896 -32.0896 -29.0161 -29.0161 -29.0161 -29.0161 -28.8222 -28.8222 -28.8222 -28.8222 2.0007 2.0007 2.0007 2.0007 3.3243 3.3243 3.3243 3.3243 6.7432 6.7432 6.7432 6.7432 7.3938 7.3938 7.3938 7.3938 8.5247 8.5247 8.5247 8.5247 8.7798 8.7798 8.7798 8.7798 9.8537 9.8537 9.8537 9.8537 10.0928 10.0928 10.0928 10.0928 11.2961 11.2961 11.2961 11.2961 12.0653 12.0653 12.0653 12.0653 13.6428 13.6428 13.6428 13.6428 15.3380 15.3380 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 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 =-0.5000 0.0000 0.0000 ( 10254 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0934 -32.0934 -32.0934 -32.0934 -29.0245 -29.0245 -29.0245 -29.0245 -28.8223 -28.8223 -28.8223 -28.8223 2.3634 2.3634 2.3634 2.3634 3.8901 3.8901 3.8901 3.8901 6.2949 6.2949 6.2949 6.2949 7.3572 7.3572 7.3572 7.3572 8.6388 8.6388 8.6388 8.6388 9.0903 9.0903 9.0903 9.0903 9.1615 9.1615 9.1615 9.1615 10.1950 10.1950 10.1950 10.1950 10.8692 10.8692 10.8692 10.8692 12.1776 12.1776 12.1776 12.1776 13.5895 13.5895 13.5895 13.5895 14.4045 14.4045 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 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 =-0.5000 0.0000 0.1191 ( 10272 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0935 -32.0935 -32.0933 -32.0933 -29.0248 -29.0248 -29.0243 -29.0243 -28.8225 -28.8225 -28.8222 -28.8222 2.4904 2.4904 2.4915 2.4915 3.7315 3.7315 3.7447 3.7447 5.9857 5.9857 6.0251 6.0251 7.6314 7.6314 7.6340 7.6340 8.4112 8.4112 8.4348 8.4348 9.0406 9.0406 9.0619 9.0619 9.7074 9.7074 9.7472 9.7472 10.1778 10.1778 10.3137 10.3137 10.6280 10.6280 10.6689 10.6689 12.1526 12.1526 12.1701 12.1701 13.1673 13.1673 13.2053 13.2053 14.5037 14.5040 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 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 =-0.5000 0.0000-0.2382 ( 10284 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0936 -32.0936 -32.0932 -32.0932 -29.0249 -29.0249 -29.0242 -29.0242 -28.8225 -28.8225 -28.8222 -28.8222 2.6666 2.6666 2.6669 2.6669 3.5196 3.5196 3.5417 3.5417 5.7752 5.7752 5.8441 5.8441 7.7135 7.7135 7.7815 7.7815 8.4705 8.4705 8.5344 8.5344 9.3356 9.3356 9.3362 9.3362 9.5496 9.5496 9.5770 9.5770 9.7976 9.7976 9.8189 9.8189 11.4545 11.4545 11.5346 11.5346 12.0794 12.0794 12.1310 12.1310 12.5115 12.5115 12.5733 12.5733 14.4956 14.4958 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1335 0.0000 ( 10276 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0937 -32.0937 -32.0932 -32.0932 -29.0250 -29.0250 -29.0241 -29.0241 -28.8225 -28.8225 -28.8222 -28.8222 2.2876 2.2876 2.2924 2.2924 4.0784 4.0784 4.0962 4.0962 6.5504 6.5504 6.5799 6.5799 7.0153 7.0153 7.1006 7.1006 8.1598 8.1598 8.1850 8.1850 8.6697 8.6697 8.8392 8.8392 9.6249 9.6249 9.7235 9.7235 9.9322 9.9322 10.0103 10.0103 10.9289 10.9289 10.9294 10.9294 12.3273 12.3273 12.3537 12.3537 13.4889 13.4889 13.5376 13.5376 14.3893 14.3894 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 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 =-0.5000 0.1335 0.1191 ( 10256 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0936 -32.0936 -32.0932 -32.0932 -29.0249 -29.0249 -29.0242 -29.0242 -28.8224 -28.8224 -28.8222 -28.8222 2.3707 2.3707 2.4246 2.4246 3.8677 3.8677 4.0722 4.0722 6.0517 6.0517 6.2473 6.2473 7.2429 7.2429 7.4473 7.4473 7.7818 7.7818 8.2596 8.2596 8.9991 8.9991 9.2650 9.2650 9.5322 9.5322 9.8024 9.8024 10.0021 10.0021 10.0666 10.0666 10.8430 10.8430 11.1258 11.1258 12.1963 12.1963 12.3603 12.3603 13.3239 13.3239 13.8770 13.8770 14.3677 14.3677 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 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 =-0.5000 0.1335-0.2382 ( 10292 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0936 -32.0936 -32.0933 -32.0933 -29.0248 -29.0248 -29.0243 -29.0243 -28.8225 -28.8225 -28.8223 -28.8223 2.5275 2.5275 2.5292 2.5292 3.8040 3.8040 3.8173 3.8173 5.9215 5.9215 5.9507 5.9507 7.2756 7.2756 7.3210 7.3210 8.1578 8.1578 8.2248 8.2248 9.0398 9.0398 9.1496 9.1496 9.8701 9.8701 9.8746 9.8746 9.9748 9.9748 10.0876 10.0876 11.2073 11.2073 11.2243 11.2243 12.1681 12.1681 12.2103 12.2103 13.5399 13.5399 13.5408 13.5408 14.7651 14.8078 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 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 =-0.5000-0.2671 0.0000 ( 10272 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0938 -32.0938 -32.0930 -32.0930 -29.0252 -29.0252 -29.0240 -29.0240 -28.8225 -28.8225 -28.8222 -28.8222 2.2226 2.2226 2.2272 2.2272 4.3090 4.3090 4.3320 4.3320 6.4949 6.4949 6.5643 6.5643 7.1076 7.1076 7.1794 7.1794 7.8854 7.8854 7.9160 7.9160 8.3127 8.3127 8.4778 8.4778 9.8231 9.8231 9.8640 9.8640 9.9192 9.9192 10.1527 10.1527 10.5645 10.5645 10.5994 10.5994 12.5724 12.5724 12.6127 12.6127 13.5005 13.5005 13.5650 13.5650 14.9546 14.9558 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 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 =-0.5000-0.2671 0.1191 ( 10268 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0937 -32.0937 -32.0932 -32.0932 -29.0250 -29.0250 -29.0241 -29.0241 -28.8225 -28.8225 -28.8222 -28.8222 2.3165 2.3165 2.3198 2.3198 4.2127 4.2127 4.2275 4.2275 6.3613 6.3613 6.4308 6.4308 6.6996 6.6996 6.7083 6.7083 8.0833 8.0833 8.1299 8.1299 9.0547 9.0547 9.1802 9.1802 9.3105 9.3105 9.3870 9.3870 9.9689 9.9689 9.9940 9.9940 11.1813 11.1813 11.1906 11.1906 12.4530 12.4530 12.5277 12.5277 13.6618 13.6618 13.6759 13.6759 14.9162 14.9175 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 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 =-0.5000-0.2671-0.2382 ( 10272 PWs) bands (ev): -59.4491 -59.4491 -59.4491 -59.4491 -32.0934 -32.0934 -32.0934 -32.0934 -29.0246 -29.0246 -29.0246 -29.0246 -28.8223 -28.8223 -28.8223 -28.8223 2.4273 2.4273 2.4273 2.4273 4.0912 4.0912 4.0912 4.0912 6.2160 6.2160 6.2160 6.2160 6.5487 6.5487 6.5487 6.5487 8.4558 8.4558 8.4558 8.4558 8.7185 8.7185 8.7185 8.7185 9.8425 9.8425 9.8425 9.8425 9.9791 9.9791 9.9791 9.9791 11.6186 11.6186 11.6186 11.6186 12.2300 12.2300 12.2300 12.2300 13.9544 13.9544 13.9544 13.9544 14.9927 14.9927 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 0.7912 0.7912 0.7912 0.7912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6367 ev ! total energy = -456.41538876 Ry Harris-Foulkes estimate = -456.41538874 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.88439649 Ry hartree contribution = 131.61349032 Ry xc contribution = -89.80863994 Ry ewald contribution = -281.33581053 Ry smearing contrib. (-TS) = -0.00003212 Ry convergence has been achieved in 9 iterations Writing output data file Sb2Ru.save init_run : 2.87s CPU 3.00s WALL ( 1 calls) electrons : 86.22s CPU 87.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 2.76s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.51s CPU 75.39s WALL ( 9 calls) sum_band : 10.91s CPU 11.07s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 0.78s CPU 0.79s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.46s WALL ( 855 calls) cegterg : 67.56s CPU 68.38s WALL ( 405 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.80s WALL ( 405 calls) addusdens : 0.30s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 45.84s CPU 46.42s WALL ( 1628 calls) s_psi : 3.48s CPU 3.42s WALL ( 1628 calls) g_psi : 0.14s CPU 0.15s WALL ( 1178 calls) cdiaghg : 11.18s CPU 11.02s WALL ( 1583 calls) cegterg:over : 3.07s CPU 3.15s WALL ( 1178 calls) cegterg:upda : 2.62s CPU 2.79s WALL ( 1178 calls) cegterg:last : 0.81s CPU 0.92s WALL ( 405 calls) cdiaghg:chol : 0.73s CPU 0.66s WALL ( 1583 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 1583 calls) cdiaghg:para : 0.63s CPU 0.69s WALL ( 3166 calls) Called by h_psi: h_psi:vloc : 37.07s CPU 37.72s WALL ( 1628 calls) h_psi:vnl : 8.51s CPU 8.44s WALL ( 1628 calls) add_vuspsi : 4.37s CPU 4.49s WALL ( 1628 calls) General routines calbec : 5.57s CPU 5.32s WALL ( 2033 calls) fft : 0.04s CPU 0.05s WALL ( 186 calls) fftw : 41.53s CPU 42.18s WALL ( 329376 calls) Parallel routines fft_scatter : 14.80s CPU 15.32s WALL ( 329562 calls) PWSCF : 1m34.48s CPU 1m38.70s WALL This run was terminated on: 21:12: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=