Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:53 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 40 33 9 1786 1307 205 Max 41 34 10 1793 1329 214 Sum 1461 1193 351 64451 47439 7523 bravais-lattice index = 14 lattice parameter (alat) = 6.0677 a.u. unit-cell volume = 860.8767 (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 = 55.0000 Ry charge density cutoff = 270.0000 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)= 6.067721 celldm(2)= 1.850291 celldm(3)= 2.082687 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 1.850291 0.000000 ) a(3) = ( 0.000000 0.000000 2.082687 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.540455 -0.000000 ) b(3) = ( 0.000000 0.000000 0.480149 ) 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Sb 5.00 121.76000 Sb( 1.00) Os 16.00 190.23000 Os( 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 ) ( 0.9251456 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0413435 ) 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 ) ( -0.9251456 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0413435 ) 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 ) ( -0.9251456 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0413435 ) 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 ) ( 0.9251456 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0413435 ) 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 = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1200372), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2400745), wk = 0.0062500 k( 4) = ( 0.0000000 0.1080911 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1080911 0.1200372), wk = 0.0250000 k( 6) = ( 0.0000000 0.1080911 -0.2400745), wk = 0.0125000 k( 7) = ( 0.0000000 0.2161822 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2161822 0.1200372), wk = 0.0250000 k( 9) = ( 0.0000000 0.2161822 -0.2400745), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1200372), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2400745), wk = 0.0125000 k( 13) = ( 0.1250000 0.1080911 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1080911 0.1200372), wk = 0.0500000 k( 15) = ( 0.1250000 0.1080911 -0.2400745), wk = 0.0250000 k( 16) = ( 0.1250000 0.2161822 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2161822 0.1200372), wk = 0.0500000 k( 18) = ( 0.1250000 0.2161822 -0.2400745), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1200372), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2400745), wk = 0.0125000 k( 22) = ( 0.2500000 0.1080911 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1080911 0.1200372), wk = 0.0500000 k( 24) = ( 0.2500000 0.1080911 -0.2400745), wk = 0.0250000 k( 25) = ( 0.2500000 0.2161822 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2161822 0.1200372), wk = 0.0500000 k( 27) = ( 0.2500000 0.2161822 -0.2400745), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1200372), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2400745), wk = 0.0125000 k( 31) = ( 0.3750000 0.1080911 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1080911 0.1200372), wk = 0.0500000 k( 33) = ( 0.3750000 0.1080911 -0.2400745), wk = 0.0250000 k( 34) = ( 0.3750000 0.2161822 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2161822 0.1200372), wk = 0.0500000 k( 36) = ( 0.3750000 0.2161822 -0.2400745), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1200372), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2400745), wk = 0.0062500 k( 40) = ( -0.5000000 0.1080911 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1080911 0.1200372), wk = 0.0250000 k( 42) = ( -0.5000000 0.1080911 -0.2400745), wk = 0.0125000 k( 43) = ( -0.5000000 0.2161822 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2161822 0.1200372), wk = 0.0250000 k( 45) = ( -0.5000000 0.2161822 -0.2400745), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 64451 G-vectors FFT dimensions: ( 32, 60, 72) Smooth grid: 47439 G-vectors FFT dimensions: ( 30, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 360, 62) NL pseudopotentials 0.56 Mb ( 180, 204) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.01 Mb ( 882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 360, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.47 Mb ( 3840, 8) Initial potential from superposition of free atoms starting charge 51.99716, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.8 secs total energy = -479.02306525 Ry Harris-Foulkes estimate = -479.38946372 Ry estimated scf accuracy < 0.49352274 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 3.8 total cpu time spent up to now is 25.3 secs total energy = -478.80315881 Ry Harris-Foulkes estimate = -479.77124338 Ry estimated scf accuracy < 2.96403026 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.5 secs total energy = -479.27981998 Ry Harris-Foulkes estimate = -479.28579547 Ry estimated scf accuracy < 0.02046096 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 2.1 total cpu time spent up to now is 39.6 secs total energy = -479.28289794 Ry Harris-Foulkes estimate = -479.28294016 Ry estimated scf accuracy < 0.00020561 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 4.6 total cpu time spent up to now is 49.4 secs total energy = -479.28302141 Ry Harris-Foulkes estimate = -479.28304469 Ry estimated scf accuracy < 0.00008093 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.9 total cpu time spent up to now is 55.0 secs total energy = -479.28303117 Ry Harris-Foulkes estimate = -479.28303103 Ry estimated scf accuracy < 0.00000235 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 62.9 secs total energy = -479.28303319 Ry Harris-Foulkes estimate = -479.28303296 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 69.4 secs total energy = -479.28303346 Ry Harris-Foulkes estimate = -479.28303342 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 77.6 secs total energy = -479.28303388 Ry Harris-Foulkes estimate = -479.28303390 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.1 total cpu time spent up to now is 84.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5945 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6415 -41.6415 -41.6405 -41.6405 -29.5843 -29.5843 -29.5820 -29.5820 -29.4228 -29.4228 -29.4184 -29.4184 -0.6587 -0.6587 1.5638 1.5638 2.5552 2.5552 2.9662 2.9662 5.4125 5.4125 6.4840 6.4840 7.5279 7.5279 8.4422 8.4422 8.7326 8.7326 9.2174 9.2174 9.2561 9.2561 9.7842 9.7842 10.2240 10.2240 10.3666 10.3666 10.8610 10.8610 11.4556 11.4556 11.5560 11.5560 11.8658 11.8658 14.1658 14.1658 14.5483 14.5483 15.0871 15.0871 16.0169 16.0169 16.6394 16.6394 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 0.1200 ( 5910 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6414 -41.6414 -41.6407 -41.6407 -29.5839 -29.5839 -29.5823 -29.5823 -29.4221 -29.4221 -29.4190 -29.4190 -0.4459 -0.4459 1.0112 1.0112 2.7380 2.7380 2.9617 2.9617 5.6667 5.6667 6.9844 6.9844 7.1925 7.1925 7.9153 7.9153 8.4381 8.4381 9.4359 9.4359 9.5076 9.5076 10.1101 10.1101 10.3172 10.3172 10.3981 10.3981 11.1445 11.1445 11.3951 11.3951 11.5359 11.5359 11.7849 11.7849 14.2652 14.2652 14.5176 14.5176 14.6779 14.6779 15.5491 15.5491 15.9311 15.9311 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 0.0000-0.2401 ( 5918 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6410 -41.6410 -41.6410 -41.6410 -29.5831 -29.5831 -29.5831 -29.5831 -29.4206 -29.4206 -29.4206 -29.4206 0.1597 0.1597 0.1597 0.1597 2.9105 2.9105 2.9105 2.9105 6.2219 6.2219 6.2219 6.2219 7.7674 7.7674 7.7674 7.7674 9.0075 9.0075 9.0075 9.0075 9.6591 9.6591 9.6591 9.6591 10.4315 10.4315 10.4315 10.4315 11.2920 11.2920 11.2920 11.2920 11.7348 11.7348 11.7348 11.7348 14.4854 14.4854 14.4854 14.4854 15.1219 15.1219 15.1219 15.1219 15.5421 15.5421 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 0.1081-0.0000 ( 5915 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6414 -41.6414 -41.6406 -41.6406 -29.5841 -29.5841 -29.5822 -29.5822 -29.4223 -29.4223 -29.4188 -29.4188 -0.4750 -0.4750 1.5598 1.5598 2.3154 2.3154 2.5588 2.5588 6.1059 6.1059 6.5637 6.5637 6.8925 6.8925 8.4305 8.4305 9.0327 9.0327 9.1197 9.1197 9.5022 9.5022 9.9868 9.9868 10.2847 10.2847 10.3939 10.3939 11.1077 11.1077 11.3943 11.3943 11.5152 11.5152 11.7345 11.7345 14.4670 14.4670 14.5972 14.5972 15.0278 15.0278 15.7657 15.7657 16.8069 16.8069 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 0.1081 0.1200 ( 5922 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6413 -41.6413 -41.6407 -41.6407 -29.5838 -29.5838 -29.5825 -29.5825 -29.4219 -29.4219 -29.4193 -29.4193 -0.2655 -0.2655 1.1415 1.1415 2.2028 2.2028 2.6823 2.6823 6.3535 6.3535 6.4937 6.4937 7.2707 7.2707 8.3114 8.3114 8.7451 8.7451 9.3906 9.3906 9.5715 9.5715 10.0986 10.0986 10.2625 10.2625 10.3860 10.3860 11.0284 11.0284 11.3687 11.3687 11.4801 11.4801 11.7044 11.7044 14.2914 14.2914 14.8641 14.8641 15.0151 15.0151 15.2375 15.2375 16.2686 16.2686 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 0.1081-0.2401 ( 5930 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6410 -41.6410 -41.6410 -41.6410 -29.5832 -29.5832 -29.5832 -29.5832 -29.4206 -29.4206 -29.4206 -29.4206 0.3288 0.3288 0.3288 0.3288 2.4597 2.4597 2.4597 2.4597 6.4549 6.4549 6.4549 6.4549 8.0263 8.0263 8.0263 8.0263 9.0874 9.0874 9.0874 9.0874 9.7631 9.7631 9.7631 9.7631 10.3478 10.3478 10.3478 10.3478 11.1368 11.1368 11.1368 11.1368 11.5500 11.5500 11.5500 11.5500 14.2635 14.2635 14.2635 14.2635 15.6176 15.6176 15.6176 15.6176 16.0547 16.0547 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 0.2162-0.0000 ( 5932 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6412 -41.6412 -41.6409 -41.6409 -29.5835 -29.5835 -29.5828 -29.5828 -29.4213 -29.4213 -29.4199 -29.4199 0.0638 0.0638 0.8970 0.8970 2.1755 2.1755 2.4156 2.4156 6.0076 6.0076 6.1858 6.1858 8.0129 8.0129 8.6518 8.6518 8.9546 8.9546 8.9690 8.9690 9.7380 9.7380 10.0350 10.0350 10.3865 10.3865 10.4567 10.4567 11.2197 11.2197 11.2948 11.2948 11.4460 11.4460 11.5428 11.5428 14.7918 14.7918 14.9427 14.9427 15.5754 15.5754 16.1881 16.1881 16.7901 16.7901 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 0.2162 0.1200 ( 5934 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6412 -41.6412 -41.6409 -41.6409 -29.5834 -29.5834 -29.5829 -29.5829 -29.4211 -29.4211 -29.4201 -29.4201 0.2623 0.2623 1.0522 1.0522 1.6821 1.6821 2.1878 2.1878 6.3126 6.3126 6.5141 6.5141 8.0439 8.0439 8.8361 8.8361 8.9322 8.9322 9.1530 9.1530 9.8368 9.8368 10.0456 10.0456 10.2619 10.2619 10.4099 10.4099 10.8264 10.8264 11.0960 11.0960 11.4816 11.4816 11.5850 11.5850 14.2713 14.2713 14.7043 14.7043 15.6885 15.6885 16.2979 16.2979 16.5879 16.5879 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 0.2162-0.2401 ( 5918 PWs) bands (ev): -73.2109 -73.2109 -73.2109 -73.2109 -41.6410 -41.6410 -41.6410 -41.6410 -29.5832 -29.5832 -29.5832 -29.5832 -29.4206 -29.4206 -29.4206 -29.4206 0.8105 0.8105 0.8105 0.8105 1.6216 1.6216 1.6216 1.6216 6.6679 6.6679 6.6679 6.6679 8.6658 8.6658 8.6658 8.6658 9.1241 9.1241 9.1241 9.1241 9.7877 9.7877 9.7877 9.7877 10.1864 10.1864 10.1864 10.1864 10.9547 10.9547 10.9547 10.9547 11.5663 11.5663 11.5663 11.5663 13.8972 13.8972 13.8972 13.8972 16.1006 16.1006 16.1006 16.1006 16.5570 16.5570 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 ( 5923 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6434 -41.6434 -41.6424 -41.6424 -29.5922 -29.5922 -29.5901 -29.5901 -29.4245 -29.4245 -29.4204 -29.4204 -0.4189 -0.4189 1.7747 1.7747 2.7097 2.7097 3.0912 3.0912 5.7204 5.7204 6.6746 6.6746 7.7973 7.7973 8.1934 8.1934 8.8745 8.8745 8.9145 8.9145 9.1797 9.1797 9.9062 9.9062 10.3870 10.3870 10.5048 10.5048 10.7634 10.7634 11.1248 11.1248 11.3783 11.3783 11.7112 11.7112 13.0355 13.0355 14.5765 14.5765 14.6926 14.6926 15.5366 15.5366 16.3705 16.3705 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 0.1200 ( 5913 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6432 -41.6432 -41.6426 -41.6426 -29.5919 -29.5919 -29.5904 -29.5904 -29.4239 -29.4239 -29.4210 -29.4210 -0.2074 -0.2074 1.2343 1.2343 2.8808 2.8808 3.0887 3.0887 5.9412 5.9412 7.2019 7.2019 7.4507 7.4507 8.0105 8.0105 8.2544 8.2544 9.2772 9.2772 9.5165 9.5165 9.7969 9.7969 10.3682 10.3682 10.5041 10.5041 10.9372 10.9372 11.0174 11.0174 11.6403 11.6403 11.8559 11.8559 13.3693 13.3693 14.2130 14.2130 14.6919 14.6919 14.8977 14.8977 16.1049 16.1049 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 = 0.1250-0.0000-0.2401 ( 5926 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6429 -41.6429 -41.6429 -41.6429 -29.5913 -29.5913 -29.5910 -29.5910 -29.4225 -29.4225 -29.4224 -29.4224 0.3929 0.3929 0.3942 0.3942 3.0359 3.0359 3.0500 3.0500 6.4470 6.4470 6.4696 6.4696 7.9263 7.9263 7.9516 7.9516 8.8305 8.8305 8.9175 8.9175 9.6691 9.6691 9.6777 9.6777 10.2640 10.2640 10.4056 10.4056 10.7953 10.7953 10.8404 10.8404 11.8377 11.8377 12.0118 12.0118 13.9103 13.9103 14.1415 14.1415 14.8790 14.8790 15.1160 15.1160 15.3495 15.3495 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 0.1081-0.0000 ( 5922 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6433 -41.6433 -41.6425 -41.6425 -29.5921 -29.5921 -29.5903 -29.5903 -29.4241 -29.4241 -29.4208 -29.4208 -0.2398 -0.2398 1.7353 1.7353 2.5273 2.5273 2.7220 2.7220 6.3563 6.3563 6.7169 6.7169 7.1038 7.1038 8.4016 8.4016 8.9291 8.9291 9.1473 9.1473 9.3718 9.3718 9.8598 9.8598 10.1885 10.1885 10.5205 10.5205 10.9970 10.9970 11.1595 11.1595 11.5548 11.5548 11.6171 11.6171 13.3669 13.3669 14.6187 14.6187 14.8822 14.8822 15.5158 15.5158 15.9064 15.9064 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 0.1081 0.1200 ( 5910 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6432 -41.6432 -41.6426 -41.6426 -29.5918 -29.5918 -29.5905 -29.5905 -29.4236 -29.4236 -29.4213 -29.4213 -0.0316 -0.0316 1.3507 1.3507 2.3793 2.3793 2.8460 2.8460 6.5584 6.5584 6.7317 6.7317 7.4585 7.4585 8.3475 8.3475 8.6353 8.6353 9.2449 9.2449 9.4819 9.4819 9.8293 9.8293 10.2094 10.2094 10.7036 10.7036 10.8549 10.8549 11.0171 11.0171 11.5086 11.5086 11.8065 11.8065 13.6152 13.6152 14.2996 14.2996 14.9472 14.9472 15.2243 15.2243 15.6226 15.6226 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 0.1081-0.2401 ( 5912 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6429 -41.6429 -41.6429 -41.6429 -29.5913 -29.5913 -29.5911 -29.5911 -29.4225 -29.4225 -29.4224 -29.4224 0.5561 0.5561 0.5577 0.5577 2.6178 2.6178 2.6283 2.6283 6.6652 6.6652 6.6812 6.6812 8.1677 8.1677 8.1809 8.1809 8.8200 8.8200 8.9651 8.9651 9.5787 9.5787 9.6614 9.6614 10.4846 10.4846 10.5156 10.5156 10.7632 10.7632 10.8880 10.8880 11.5677 11.5677 11.7380 11.7380 14.0868 14.0868 14.2055 14.2055 14.5371 14.5371 14.6512 14.6512 16.2014 16.2301 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 0.2162-0.0000 ( 5927 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6431 -41.6431 -41.6427 -41.6427 -29.5916 -29.5916 -29.5908 -29.5908 -29.4231 -29.4231 -29.4218 -29.4218 0.2838 0.2838 1.0840 1.0840 2.3990 2.3990 2.5997 2.5997 6.2364 6.2364 6.4212 6.4212 8.0376 8.0376 8.6250 8.6250 8.8835 8.8835 9.0102 9.0102 9.6971 9.6971 9.8182 9.8182 10.2228 10.2228 10.4709 10.4709 10.9246 10.9246 11.1326 11.1326 11.5290 11.5290 11.7350 11.7350 14.1410 14.1410 14.8392 14.8392 15.1687 15.1687 15.2865 15.2865 15.7527 15.7527 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 0.2162 0.1200 ( 5924 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6430 -41.6430 -41.6428 -41.6428 -29.5915 -29.5915 -29.5909 -29.5909 -29.4229 -29.4229 -29.4220 -29.4220 0.4801 0.4801 1.2298 1.2298 1.9178 1.9178 2.3819 2.3819 6.5387 6.5387 6.7337 6.7337 8.0700 8.0700 8.6899 8.6899 8.9802 8.9802 9.1002 9.1002 9.5032 9.5032 9.8573 9.8573 10.2914 10.2914 10.5213 10.5213 10.8578 10.8578 11.1068 11.1068 11.4499 11.4499 11.6204 11.6204 14.0665 14.0665 14.5296 14.5296 14.7896 14.7896 15.2859 15.2859 15.6607 15.6607 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 0.2162-0.2401 ( 5936 PWs) bands (ev): -73.2104 -73.2104 -73.2104 -73.2104 -41.6429 -41.6429 -41.6429 -41.6429 -29.5913 -29.5913 -29.5912 -29.5912 -29.4225 -29.4225 -29.4225 -29.4225 1.0134 1.0134 1.0161 1.0161 1.8314 1.8314 1.8369 1.8369 6.8819 6.8819 6.8854 6.8854 8.5460 8.5460 8.6249 8.6249 8.9308 8.9308 9.1571 9.1571 9.5153 9.5153 9.6829 9.6829 10.1938 10.1938 10.1948 10.1948 11.1451 11.1451 11.1693 11.1693 11.5668 11.5668 11.6214 11.6214 13.8305 13.8305 13.8708 13.8708 14.7441 14.7441 14.7701 14.7701 15.8486 15.8494 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 ( 5902 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6478 -41.6478 -41.6470 -41.6470 -29.6133 -29.6133 -29.6115 -29.6115 -29.4265 -29.4265 -29.4232 -29.4232 0.2836 0.2836 2.3569 2.3569 3.1376 3.1376 3.4287 3.4287 6.5730 6.5730 7.1901 7.1901 7.7306 7.7306 8.2266 8.2266 8.3475 8.3475 8.5244 8.5244 9.3049 9.3049 9.7744 9.7744 10.1692 10.1692 10.3613 10.3613 10.5894 10.5894 10.7781 10.7781 11.0846 11.0846 11.4372 11.4372 12.4256 12.4256 13.2430 13.2430 14.4176 14.4176 14.7813 14.7813 15.2005 15.2005 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 0.1200 ( 5931 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6477 -41.6477 -41.6471 -41.6471 -29.6131 -29.6131 -29.6118 -29.6118 -29.4261 -29.4261 -29.4237 -29.4237 0.4907 0.4907 1.8732 1.8732 3.2568 3.2568 3.4270 3.4270 6.6354 6.6354 7.7587 7.7587 7.9132 7.9132 7.9604 7.9604 8.3825 8.3825 8.4309 8.4309 8.9094 8.9094 9.4927 9.4927 10.1154 10.1154 10.3151 10.3151 10.5037 10.5037 10.8008 10.8008 11.6922 11.6922 11.8168 11.8168 12.5601 12.5601 13.2093 13.2093 14.6247 14.6247 14.7314 14.7314 15.1618 15.1618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.2401 ( 5950 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6475 -41.6475 -41.6473 -41.6473 -29.6127 -29.6127 -29.6122 -29.6122 -29.4250 -29.4250 -29.4248 -29.4248 1.0741 1.0741 1.0758 1.0758 3.3734 3.3734 3.4029 3.4029 6.9891 6.9891 7.0039 7.0039 8.2280 8.2280 8.2739 8.2739 8.4686 8.4686 8.6957 8.6957 9.1750 9.1750 9.2702 9.2702 9.9456 9.9456 10.0847 10.0847 10.3797 10.3797 10.4556 10.4556 11.8486 11.8486 11.9554 11.9554 13.0572 13.0572 13.1413 13.1413 14.8837 14.8837 14.8866 14.8866 15.5876 15.5876 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 0.1081-0.0000 ( 5925 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6477 -41.6477 -41.6471 -41.6471 -29.6132 -29.6132 -29.6117 -29.6117 -29.4262 -29.4262 -29.4236 -29.4236 0.4455 0.4455 2.2050 2.2050 3.1001 3.1001 3.2077 3.2077 7.0133 7.0133 7.0757 7.0757 7.4303 7.4303 8.3033 8.3033 8.4156 8.4156 8.8821 8.8821 9.2883 9.2883 9.6452 9.6452 10.0129 10.0129 10.3161 10.3161 10.5321 10.5321 10.7749 10.7749 11.1295 11.1295 11.4639 11.4639 12.7296 12.7296 13.6037 13.6037 14.5590 14.5590 14.7522 14.7522 15.0934 15.0934 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 0.1081 0.1200 ( 5923 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6476 -41.6476 -41.6472 -41.6472 -29.6130 -29.6130 -29.6119 -29.6119 -29.4259 -29.4259 -29.4239 -29.4239 0.6485 0.6485 1.9327 1.9327 2.8705 2.8705 3.3004 3.3004 6.9719 6.9719 7.3840 7.3840 7.6705 7.6705 8.2623 8.2623 8.5515 8.5515 8.6845 8.6845 9.1481 9.1481 9.5488 9.5488 9.9655 9.9655 10.2409 10.2409 10.4517 10.4517 11.0145 11.0145 11.3834 11.3834 11.7573 11.7573 12.7341 12.7341 13.4290 13.4290 14.5752 14.5752 14.7142 14.7142 15.0146 15.0146 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 0.1081-0.2401 ( 5948 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6475 -41.6475 -41.6473 -41.6473 -29.6127 -29.6127 -29.6122 -29.6122 -29.4250 -29.4250 -29.4248 -29.4248 1.2143 1.2143 1.2166 1.2166 3.0581 3.0581 3.0800 3.0800 7.1592 7.1592 7.1744 7.1744 8.0663 8.0663 8.0693 8.0693 8.7712 8.7712 8.9143 8.9143 9.2426 9.2426 9.2687 9.2687 9.9781 9.9781 10.1133 10.1133 10.6405 10.6405 10.6446 10.6446 11.6554 11.6554 11.7600 11.7600 13.1819 13.1819 13.1900 13.1900 14.3998 14.3998 14.4222 14.4222 15.1815 15.1825 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 0.2162-0.0000 ( 5939 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6476 -41.6476 -41.6472 -41.6472 -29.6130 -29.6130 -29.6119 -29.6119 -29.4255 -29.4255 -29.4244 -29.4244 0.9116 0.9116 1.5979 1.5979 3.0360 3.0360 3.1341 3.1341 6.8667 6.8667 7.0169 7.0169 7.8051 7.8051 8.2703 8.2703 8.6805 8.6805 9.0564 9.0564 9.4733 9.4733 9.5205 9.5205 9.8509 9.8509 10.2275 10.2275 10.3854 10.3854 10.6434 10.6434 11.3978 11.3978 11.4850 11.4850 13.4405 13.4405 13.6893 13.6893 14.6433 14.6433 14.8330 14.8330 15.2208 15.2208 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 0.2162 0.1200 ( 5928 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6475 -41.6475 -41.6473 -41.6473 -29.6128 -29.6128 -29.6120 -29.6120 -29.4253 -29.4253 -29.4245 -29.4245 1.0992 1.0992 1.7187 1.7187 2.6012 2.6012 2.9423 2.9423 7.1224 7.1224 7.2323 7.2323 7.7748 7.7748 8.1282 8.1282 8.8762 8.8762 8.9923 8.9923 9.3896 9.3896 9.7770 9.7770 9.9278 9.9278 10.2639 10.2639 10.4463 10.4463 10.8089 10.8089 11.3575 11.3575 11.5232 11.5232 13.0751 13.0751 13.5585 13.5585 14.2533 14.2533 14.7690 14.7690 14.9589 14.9589 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 0.2162-0.2401 ( 5924 PWs) bands (ev): -73.2093 -73.2093 -73.2093 -73.2093 -41.6474 -41.6474 -41.6474 -41.6474 -29.6125 -29.6125 -29.6124 -29.6124 -29.4250 -29.4250 -29.4249 -29.4249 1.5776 1.5776 1.5810 1.5810 2.4555 2.4555 2.4651 2.4651 7.3907 7.3907 7.3972 7.3972 7.8598 7.8598 7.8600 7.8600 9.1013 9.1013 9.1073 9.1073 9.4343 9.4343 9.5625 9.5625 9.9765 9.9765 10.1612 10.1612 10.9072 10.9072 10.9371 10.9371 11.5273 11.5273 11.5611 11.5611 12.9367 12.9367 12.9824 12.9824 14.1516 14.1516 14.1709 14.1709 15.1005 15.1091 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 ( 5924 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6517 -41.6517 -29.6361 -29.6361 -29.6352 -29.6352 -29.4261 -29.4261 -29.4242 -29.4242 1.3831 1.3831 3.0068 3.0068 3.6857 3.6857 3.8332 3.8332 6.4803 6.4803 7.4324 7.4324 7.7854 7.7854 7.9501 7.9501 8.0646 8.0646 8.2356 8.2356 9.0589 9.0589 9.3664 9.3664 9.9054 9.9054 10.0517 10.0517 10.5787 10.5787 10.7001 10.7001 10.8325 10.8325 11.4917 11.4917 12.6341 12.6341 12.9938 12.9938 14.2059 14.2059 14.5256 14.5256 14.7091 14.7091 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 0.1200 ( 5946 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6518 -41.6518 -29.6361 -29.6361 -29.6352 -29.6352 -29.4258 -29.4258 -29.4245 -29.4245 1.5792 1.5792 2.7653 2.7653 3.6223 3.6223 3.8068 3.8068 6.4431 6.4431 7.3397 7.3397 7.5110 7.5110 8.1152 8.1152 8.2944 8.2944 8.5797 8.5797 8.6846 8.6846 9.7517 9.7517 9.9075 9.9075 10.1643 10.1643 10.2504 10.2504 10.4960 10.4960 11.1363 11.1363 11.5809 11.5809 12.6958 12.6958 12.9997 12.9997 14.1642 14.1642 14.7357 14.7357 14.9362 14.9362 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 = 0.3750-0.0000-0.2401 ( 5946 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6520 -41.6520 -41.6518 -41.6518 -29.6360 -29.6360 -29.6353 -29.6353 -29.4253 -29.4253 -29.4250 -29.4250 2.1167 2.1167 2.1192 2.1192 3.6987 3.6987 3.7370 3.7370 6.6513 6.6513 6.7105 6.7105 7.6737 7.6737 7.7043 7.7043 8.9314 8.9314 9.0102 9.0102 9.2570 9.2570 9.2670 9.2670 9.7159 9.7159 9.8762 9.8762 10.2729 10.2729 10.3410 10.3410 11.5631 11.5631 11.6362 11.6362 12.9828 12.9828 12.9933 12.9933 13.8592 13.8592 13.9214 13.9214 15.5078 15.5079 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 0.1081-0.0000 ( 5923 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6517 -41.6517 -29.6362 -29.6362 -29.6351 -29.6351 -29.4259 -29.4259 -29.4244 -29.4244 1.4950 1.4950 2.7223 2.7223 3.7223 3.7223 3.9871 3.9871 6.6665 6.6665 7.3328 7.3328 7.3946 7.3946 7.9521 7.9521 8.0333 8.0333 8.8052 8.8052 8.9675 8.9675 9.4241 9.4241 9.5569 9.5569 10.0183 10.0183 10.2507 10.2507 10.6082 10.6082 10.8684 10.8684 11.5018 11.5018 12.8529 12.8529 13.2125 13.2125 14.5007 14.5007 14.6539 14.6539 14.9055 14.9055 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 0.1081 0.1200 ( 5932 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6518 -41.6518 -29.6361 -29.6361 -29.6352 -29.6352 -29.4257 -29.4257 -29.4246 -29.4246 1.6842 1.6842 2.6587 2.6587 3.5222 3.5222 3.8834 3.8834 6.5846 6.5846 7.2518 7.2518 7.4831 7.4831 7.8792 7.8792 8.1738 8.1738 8.6397 8.6397 9.2498 9.2498 9.4217 9.4217 9.5481 9.5481 10.1177 10.1177 10.4011 10.4011 10.6358 10.6358 11.1307 11.1307 11.5738 11.5738 12.7766 12.7766 13.1895 13.1895 14.1131 14.1131 14.4618 14.4618 14.8748 14.8748 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 0.1081-0.2401 ( 5946 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6520 -41.6520 -41.6518 -41.6518 -29.6359 -29.6359 -29.6354 -29.6354 -29.4253 -29.4253 -29.4250 -29.4250 2.1850 2.1850 2.1871 2.1871 3.5952 3.5952 3.6227 3.6227 6.7978 6.7978 6.8312 6.8312 7.5433 7.5433 7.5553 7.5553 8.6754 8.6754 8.6781 8.6781 9.3480 9.3480 9.3605 9.3605 10.0193 10.0193 10.0245 10.0245 10.3480 10.3480 10.3514 10.3514 11.6125 11.6125 11.6693 11.6693 12.8996 12.8996 12.9828 12.9828 13.9637 13.9637 14.0844 14.0844 15.4472 15.4547 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 0.2162-0.0000 ( 5925 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6517 -41.6517 -29.6363 -29.6363 -29.6350 -29.6350 -29.4255 -29.4255 -29.4248 -29.4248 1.8050 1.8050 2.2450 2.2450 3.8322 3.8322 4.0202 4.0202 7.1235 7.1235 7.3442 7.3442 7.4684 7.4684 7.7637 7.7637 8.0544 8.0544 8.3752 8.3752 8.5804 8.5804 8.8828 8.8828 9.9938 9.9938 10.0573 10.0573 10.2857 10.2857 10.5538 10.5538 11.0890 11.0890 11.3943 11.3943 13.1710 13.1710 13.3508 13.3508 14.4971 14.4971 14.8302 14.8302 14.8633 14.8633 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 0.2162 0.1200 ( 5939 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6521 -41.6521 -41.6518 -41.6518 -29.6361 -29.6361 -29.6352 -29.6352 -29.4254 -29.4254 -29.4249 -29.4249 1.9684 1.9684 2.3427 2.3427 3.5835 3.5835 3.7905 3.7905 6.9578 6.9578 7.1222 7.1222 7.4228 7.4228 7.6831 7.6831 8.1048 8.1048 8.5002 8.5002 9.1643 9.1643 9.3653 9.3653 9.7696 9.7696 9.9633 9.9633 10.3380 10.3380 10.5627 10.5627 11.3798 11.3798 11.5699 11.5699 12.9919 12.9919 13.1991 13.1991 14.3759 14.3759 14.6875 14.6875 14.9594 14.9594 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 0.2162-0.2401 ( 5946 PWs) bands (ev): -73.2082 -73.2082 -73.2082 -73.2082 -41.6520 -41.6520 -41.6519 -41.6519 -29.6358 -29.6358 -29.6355 -29.6355 -29.4252 -29.4252 -29.4251 -29.4251 2.3175 2.3175 2.3185 2.3185 3.4163 3.4163 3.4250 3.4250 6.9746 6.9746 6.9894 6.9894 7.3392 7.3392 7.3659 7.3659 8.6343 8.6343 8.6379 8.6379 9.1674 9.1674 9.1690 9.1690 10.1850 10.1850 10.1964 10.1964 10.4830 10.4830 10.4851 10.4851 11.7248 11.7248 11.7372 11.7372 12.7844 12.7844 12.8346 12.8346 14.2725 14.2725 14.2996 14.2996 15.5384 15.5384 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 ( 5938 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6538 -41.6538 -41.6538 -41.6538 -29.6457 -29.6457 -29.6457 -29.6457 -29.4247 -29.4247 -29.4247 -29.4247 2.6267 2.6267 2.6267 2.6267 3.9988 3.9988 3.9988 3.9988 6.4617 6.4617 6.4617 6.4617 7.6251 7.6251 7.6251 7.6251 8.8182 8.8182 8.8182 8.8182 9.1996 9.1996 9.1996 9.1996 9.3750 9.3750 9.3750 9.3750 10.5263 10.5263 10.5263 10.5263 11.3934 11.3934 11.3934 11.3934 13.0794 13.0794 13.0794 13.0794 14.0950 14.0950 14.0950 14.0950 15.2549 15.2549 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 0.1200 ( 5948 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6539 -41.6539 -41.6537 -41.6537 -29.6460 -29.6460 -29.6454 -29.6454 -29.4249 -29.4249 -29.4247 -29.4247 2.7725 2.7725 2.7830 2.7830 3.8399 3.8399 3.8444 3.8444 6.1092 6.1092 6.1114 6.1114 7.8606 7.8606 7.8826 7.8826 8.5929 8.5929 8.6497 8.6497 9.3425 9.3425 9.3847 9.3847 9.9114 9.9114 9.9340 9.9340 10.2670 10.2670 10.5264 10.5264 11.1385 11.1385 11.2227 11.2227 13.0756 13.0756 13.0830 13.0830 13.8772 13.8772 13.9887 13.9887 15.0512 15.0512 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 0.0000-0.2401 ( 5948 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6539 -41.6539 -41.6537 -41.6537 -29.6461 -29.6461 -29.6453 -29.6453 -29.4249 -29.4249 -29.4246 -29.4246 3.0033 3.0033 3.0287 3.0287 3.5847 3.5847 3.5938 3.5938 5.8589 5.8589 5.8806 5.8806 7.9087 7.9087 7.9216 7.9216 8.8407 8.8407 8.8839 8.8839 9.5080 9.5080 9.5363 9.5363 9.7589 9.7589 9.8011 9.8011 10.2446 10.2446 10.2818 10.2818 11.5283 11.5283 11.6416 11.6416 12.9318 12.9318 13.0741 13.0741 13.5343 13.5343 13.6613 13.6613 14.8941 14.8941 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 0.1081 0.0000 ( 5940 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6539 -41.6539 -41.6536 -41.6536 -29.6461 -29.6461 -29.6453 -29.6453 -29.4248 -29.4248 -29.4246 -29.4246 2.5582 2.5582 2.5637 2.5637 4.1259 4.1259 4.1944 4.1944 6.6063 6.6063 6.6534 6.6534 7.3819 7.3819 7.4880 7.4880 8.3326 8.3326 8.4219 8.4219 8.9444 8.9444 8.9675 8.9675 9.9177 9.9177 10.0282 10.0282 10.1909 10.1909 10.3477 10.3477 11.4169 11.4169 11.4480 11.4480 13.0969 13.0969 13.2389 13.2389 14.2269 14.2269 14.4102 14.4102 14.8153 14.8153 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 0.1081 0.1200 ( 5948 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6539 -41.6539 -41.6537 -41.6537 -29.6460 -29.6460 -29.6453 -29.6453 -29.4249 -29.4249 -29.4247 -29.4247 2.6543 2.6543 2.7381 2.7381 3.8963 3.8963 4.1481 4.1481 6.1185 6.1185 6.3096 6.3096 7.6299 7.6299 7.8001 7.8001 7.9273 7.9273 8.5699 8.5699 9.2223 9.2223 9.5017 9.5017 9.7949 9.7949 10.1149 10.1149 10.3533 10.3533 10.4503 10.4503 11.1913 11.1913 11.5283 11.5283 13.0437 13.0437 13.2220 13.2220 14.0781 14.0781 14.3956 14.3956 14.6533 14.6533 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 0.1081-0.2401 ( 5972 PWs) bands (ev): -73.2078 -73.2078 -73.2078 -73.2078 -41.6539 -41.6539 -41.6537 -41.6537 -29.6460 -29.6460 -29.6454 -29.6454 -29.4249 -29.4249 -29.4247 -29.4247 2.8647 2.8647 2.8836 2.8836 3.8173 3.8173 3.8231 3.8231 5.9733 5.9733 5.9749 5.9749 7.6185 7.6185 7.6567 7.6567 8.4582 8.4582 8.4694 8.4694 9.3457 9.3457 9.4363 9.4363 10.1366 10.1366 10.1427 10.1427 10.3838 10.3838 10.4924 10.4924 11.4972 11.4972 11.5093 11.5093 13.0197 13.0197 13.1561 13.1561 14.0444 14.0444 14.1647 14.1647 15.0181 15.0181 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 0.2162 0.0000 ( 5916 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6540 -41.6540 -41.6535 -41.6535 -29.6463 -29.6463 -29.6450 -29.6450 -29.4249 -29.4249 -29.4246 -29.4246 2.4686 2.4686 2.4702 2.4702 4.4025 4.4025 4.5192 4.5192 6.6139 6.6139 6.6459 6.6459 7.4398 7.4398 7.4442 7.4442 8.0086 8.0086 8.0707 8.0707 8.5703 8.5703 8.6744 8.6744 9.8206 9.8206 10.1940 10.1940 10.2519 10.2519 10.4441 10.4441 11.2899 11.2899 11.3251 11.3251 13.3231 13.3231 13.3589 13.3589 14.5936 14.5936 14.6177 14.6177 15.0009 15.0009 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 0.2162 0.1200 ( 5928 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6540 -41.6540 -41.6536 -41.6536 -29.6461 -29.6461 -29.6452 -29.6452 -29.4249 -29.4249 -29.4246 -29.4246 2.5665 2.5665 2.6038 2.6038 4.2384 4.2384 4.4151 4.4151 6.4194 6.4194 6.4779 6.4779 6.8163 6.8163 7.2133 7.2133 8.1392 8.1392 8.4712 8.4712 9.1318 9.1318 9.3116 9.3116 9.6306 9.6306 9.8904 9.8904 10.3831 10.3831 10.4841 10.4841 11.4985 11.4985 11.7676 11.7676 13.2356 13.2356 13.3247 13.3247 14.4505 14.4505 14.7244 14.7244 14.9401 14.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2162-0.2401 ( 5928 PWs) bands (ev): -73.2077 -73.2077 -73.2077 -73.2077 -41.6538 -41.6538 -41.6537 -41.6537 -29.6458 -29.6458 -29.6456 -29.6456 -29.4248 -29.4248 -29.4247 -29.4247 2.7245 2.7245 2.7314 2.7314 4.1455 4.1455 4.1461 4.1461 6.2364 6.2364 6.2886 6.2886 6.8116 6.8116 6.8853 6.8853 8.5825 8.5825 8.5832 8.5832 9.0370 9.0370 9.0851 9.0851 10.1529 10.1529 10.2051 10.2051 10.4713 10.4713 10.4763 10.4763 11.9140 11.9140 11.9425 11.9425 13.1103 13.1103 13.1833 13.1833 14.5640 14.5640 14.5681 14.5681 15.1830 15.1830 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 the Fermi energy is 12.2189 ev ! total energy = -479.28303394 Ry Harris-Foulkes estimate = -479.28303394 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.21180702 Ry hartree contribution = 116.08997534 Ry xc contribution = -125.94337462 Ry ewald contribution = -280.21782764 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sb2Os.save init_run : 2.58s CPU 2.66s WALL ( 1 calls) electrons : 78.25s CPU 79.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 1.99s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 66.35s CPU 67.31s WALL ( 11 calls) sum_band : 10.89s CPU 11.05s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 1.00s CPU 1.02s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.28s WALL ( 1035 calls) cegterg : 61.37s CPU 62.22s WALL ( 495 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.23s WALL ( 495 calls) addusdens : 0.52s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 39.13s CPU 39.77s WALL ( 1887 calls) s_psi : 3.79s CPU 3.85s WALL ( 1887 calls) g_psi : 0.11s CPU 0.11s WALL ( 1347 calls) cdiaghg : 13.06s CPU 13.13s WALL ( 1797 calls) cegterg:over : 2.50s CPU 2.49s WALL ( 1347 calls) cegterg:upda : 1.86s CPU 1.93s WALL ( 1347 calls) cegterg:last : 0.65s CPU 0.70s WALL ( 495 calls) cdiaghg:chol : 0.78s CPU 0.77s WALL ( 1797 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 1797 calls) cdiaghg:para : 0.82s CPU 0.83s WALL ( 3594 calls) Called by h_psi: h_psi:vloc : 31.18s CPU 31.71s WALL ( 1887 calls) h_psi:vnl : 7.81s CPU 7.89s WALL ( 1887 calls) add_vuspsi : 4.29s CPU 4.38s WALL ( 1887 calls) General routines calbec : 4.69s CPU 4.70s WALL ( 2382 calls) fft : 0.08s CPU 0.08s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 34.76s CPU 35.33s WALL ( 405948 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 13.56s CPU 13.09s WALL ( 406371 calls) PWSCF : 1m25.52s CPU 1m29.12s WALL This run was terminated on: 21: 4:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=