Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:46:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 37 10 2011 1473 230 Max 46 38 11 2018 1490 239 Sum 1461 1193 351 64459 47439 7531 bravais-lattice index = 14 lattice parameter (alat) = 6.0683 a.u. unit-cell volume = 861.0183 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.068288 celldm(2)= 1.850056 celldm(3)= 2.082711 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 1.850056 0.000000 ) a(3) = ( 0.000000 0.000000 2.082711 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.540524 -0.000000 ) b(3) = ( 0.000000 0.000000 0.480144 ) PseudoPot. # 1 for Sb read from file: /home/autes/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: /home/autes/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 ) ( -0.9250280 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0413553 ) 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 ) ( 0.9250280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0413553 ) 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 ) ( 0.9250280 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0413553 ) 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 ) ( -0.9250280 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0413553 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1200359), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2400718), wk = 0.0062500 k( 4) = ( 0.0000000 0.1081048 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1081048 0.1200359), wk = 0.0250000 k( 6) = ( 0.0000000 0.1081048 -0.2400718), wk = 0.0125000 k( 7) = ( 0.0000000 0.2162097 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2162097 0.1200359), wk = 0.0250000 k( 9) = ( 0.0000000 0.2162097 -0.2400718), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1200359), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2400718), wk = 0.0125000 k( 13) = ( 0.1250000 0.1081048 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1081048 0.1200359), wk = 0.0500000 k( 15) = ( 0.1250000 0.1081048 -0.2400718), wk = 0.0250000 k( 16) = ( 0.1250000 0.2162097 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2162097 0.1200359), wk = 0.0500000 k( 18) = ( 0.1250000 0.2162097 -0.2400718), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1200359), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2400718), wk = 0.0125000 k( 22) = ( 0.2500000 0.1081048 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1081048 0.1200359), wk = 0.0500000 k( 24) = ( 0.2500000 0.1081048 -0.2400718), wk = 0.0250000 k( 25) = ( 0.2500000 0.2162097 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2162097 0.1200359), wk = 0.0500000 k( 27) = ( 0.2500000 0.2162097 -0.2400718), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1200359), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2400718), wk = 0.0125000 k( 31) = ( 0.3750000 0.1081048 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1081048 0.1200359), wk = 0.0500000 k( 33) = ( 0.3750000 0.1081048 -0.2400718), wk = 0.0250000 k( 34) = ( 0.3750000 0.2162097 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2162097 0.1200359), wk = 0.0500000 k( 36) = ( 0.3750000 0.2162097 -0.2400718), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1200359), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2400718), wk = 0.0062500 k( 40) = ( -0.5000000 0.1081048 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1081048 0.1200359), wk = 0.0250000 k( 42) = ( -0.5000000 0.1081048 -0.2400718), wk = 0.0125000 k( 43) = ( -0.5000000 0.2162097 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2162097 0.1200359), wk = 0.0250000 k( 45) = ( -0.5000000 0.2162097 -0.2400718), 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: 64459 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 0.35 Mb ( 372, 62) NL pseudopotentials 0.58 Mb ( 186, 204) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2018) G-vector shells 0.01 Mb ( 1032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 372, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.70 Mb ( 5760, 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 5.8 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 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 24.0 secs total energy = -479.18704918 Ry Harris-Foulkes estimate = -479.39228292 Ry estimated scf accuracy < 0.49371828 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -479.27203372 Ry Harris-Foulkes estimate = -479.31996826 Ry estimated scf accuracy < 0.16962200 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.4 secs total energy = -479.28206345 Ry Harris-Foulkes estimate = -479.29201775 Ry estimated scf accuracy < 0.02787060 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 2.2 total cpu time spent up to now is 52.2 secs total energy = -479.28487146 Ry Harris-Foulkes estimate = -479.28554654 Ry estimated scf accuracy < 0.00161557 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 5.6 total cpu time spent up to now is 65.3 secs total energy = -479.28526742 Ry Harris-Foulkes estimate = -479.28534741 Ry estimated scf accuracy < 0.00049890 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 1.2 total cpu time spent up to now is 73.2 secs total energy = -479.28528491 Ry Harris-Foulkes estimate = -479.28530164 Ry estimated scf accuracy < 0.00004169 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.6 secs total energy = -479.28530008 Ry Harris-Foulkes estimate = -479.28532172 Ry estimated scf accuracy < 0.00007944 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 2.3 total cpu time spent up to now is 93.9 secs total energy = -479.28530907 Ry Harris-Foulkes estimate = -479.28530880 Ry estimated scf accuracy < 0.00000171 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.7 secs total energy = -479.28531032 Ry Harris-Foulkes estimate = -479.28530984 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.8 total cpu time spent up to now is 117.8 secs total energy = -479.28531016 Ry Harris-Foulkes estimate = -479.28531084 Ry estimated scf accuracy < 0.00000232 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 3.9 total cpu time spent up to now is 131.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5937 PWs) bands (ev): -73.1952 -73.1952 -73.1951 -73.1951 -41.6228 -41.6228 -41.6219 -41.6219 -29.5530 -29.5530 -29.5508 -29.5508 -29.4105 -29.4105 -29.4063 -29.4063 -0.6732 -0.6732 1.5203 1.5203 2.5642 2.5642 3.0160 3.0160 5.4598 5.4598 6.4815 6.4815 7.6048 7.6048 8.4848 8.4848 8.6713 8.6713 9.1414 9.1414 9.2935 9.2935 9.8264 9.8264 10.3006 10.3006 10.4448 10.4448 10.8470 10.8470 11.4672 11.4672 11.5592 11.5592 11.8716 11.8716 14.1451 14.1451 14.5660 14.5660 15.1377 15.1377 16.0909 16.0909 16.6095 16.6095 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6227 -41.6227 -41.6220 -41.6220 -29.5526 -29.5526 -29.5511 -29.5511 -29.4099 -29.4099 -29.4069 -29.4069 -0.4597 -0.4597 0.9902 0.9902 2.7306 2.7306 3.0019 3.0019 5.7004 5.7004 6.9962 6.9962 7.1945 7.1945 7.9055 7.9055 8.4672 8.4672 9.4818 9.4818 9.5551 9.5551 10.1426 10.1426 10.4055 10.4055 10.4777 10.4777 11.0860 11.0860 11.3993 11.3993 11.5175 11.5175 11.7835 11.7835 14.2729 14.2729 14.5258 14.5258 14.6836 14.6836 15.5995 15.5995 15.9902 15.9902 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6223 -41.6223 -41.6223 -41.6223 -29.5519 -29.5519 -29.5519 -29.5519 -29.4084 -29.4084 -29.4084 -29.4084 0.1463 0.1463 0.1463 0.1463 2.9241 2.9241 2.9241 2.9241 6.2095 6.2095 6.2095 6.2095 7.8091 7.8091 7.8091 7.8091 9.0297 9.0297 9.0297 9.0297 9.7084 9.7084 9.7084 9.7084 10.5230 10.5230 10.5230 10.5230 11.2861 11.2861 11.2861 11.2861 11.7031 11.7031 11.7031 11.7031 14.5438 14.5438 14.5438 14.5438 15.1045 15.1045 15.1045 15.1045 15.5284 15.5284 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6227 -41.6227 -41.6220 -41.6220 -29.5528 -29.5528 -29.5510 -29.5510 -29.4101 -29.4101 -29.4067 -29.4067 -0.4909 -0.4909 1.4873 1.4873 2.3957 2.3957 2.5758 2.5758 6.1230 6.1230 6.5829 6.5829 6.9227 6.9227 8.4193 8.4193 9.0507 9.0507 9.1264 9.1264 9.5009 9.5009 10.0480 10.0480 10.3740 10.3740 10.4687 10.4687 11.0618 11.0618 11.3942 11.3942 11.5184 11.5184 11.7477 11.7477 14.4646 14.4646 14.5878 14.5878 15.1032 15.1032 15.7962 15.7962 16.7633 16.7633 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 ( 5920 PWs) bands (ev): -73.1951 -73.1951 -73.1951 -73.1951 -41.6226 -41.6226 -41.6221 -41.6221 -29.5525 -29.5525 -29.5512 -29.5512 -29.4097 -29.4097 -29.4072 -29.4072 -0.2806 -0.2806 1.1088 1.1088 2.2241 2.2241 2.7108 2.7108 6.3833 6.3833 6.4865 6.4865 7.2990 7.2990 8.2834 8.2834 8.7943 8.7943 9.4230 9.4230 9.6169 9.6169 10.1264 10.1264 10.3425 10.3425 10.4612 10.4612 10.9961 10.9961 11.3629 11.3629 11.4825 11.4825 11.7158 11.7158 14.3047 14.3047 14.8560 14.8560 15.0011 15.0011 15.2788 15.2788 16.3142 16.3142 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6224 -41.6224 -41.6224 -41.6224 -29.5519 -29.5519 -29.5519 -29.5519 -29.4084 -29.4084 -29.4084 -29.4084 0.3134 0.3134 0.3134 0.3134 2.4731 2.4731 2.4731 2.4731 6.4520 6.4520 6.4520 6.4520 8.0623 8.0623 8.0623 8.0623 9.1110 9.1110 9.1110 9.1110 9.8081 9.8081 9.8081 9.8081 10.4280 10.4280 10.4280 10.4280 11.1138 11.1138 11.1138 11.1138 11.5624 11.5624 11.5624 11.5624 14.2670 14.2670 14.2670 14.2670 15.6252 15.6252 15.6252 15.6252 16.0884 16.0884 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6225 -41.6225 -41.6222 -41.6222 -29.5523 -29.5523 -29.5516 -29.5516 -29.4091 -29.4091 -29.4078 -29.4078 0.0421 0.0421 0.8538 0.8538 2.2315 2.2315 2.4436 2.4436 5.9967 5.9967 6.1847 6.1847 8.0641 8.0641 8.6512 8.6512 8.9404 8.9404 9.0091 9.0091 9.7699 9.7699 10.1073 10.1073 10.4580 10.4580 10.5188 10.5188 11.2273 11.2273 11.2654 11.2654 11.4647 11.4647 11.5588 11.5588 14.7945 14.7945 14.9640 14.9640 15.5658 15.5658 16.1734 16.1734 16.7435 16.7435 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6225 -41.6225 -41.6223 -41.6223 -29.5521 -29.5521 -29.5517 -29.5517 -29.4089 -29.4089 -29.4080 -29.4080 0.2408 0.2408 0.9970 0.9970 1.7364 1.7364 2.2140 2.2140 6.3088 6.3088 6.5280 6.5280 8.0650 8.0650 8.8665 8.8665 8.9556 8.9556 9.1539 9.1539 9.8879 9.8879 10.1139 10.1139 10.3331 10.3331 10.4602 10.4602 10.8190 10.8190 11.0707 11.0707 11.5026 11.5026 11.6072 11.6072 14.2825 14.2825 14.7054 14.7054 15.6890 15.6890 16.3177 16.3177 16.6606 16.6606 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): -73.1951 -73.1951 -73.1951 -73.1951 -41.6224 -41.6224 -41.6224 -41.6224 -29.5519 -29.5519 -29.5519 -29.5519 -29.4084 -29.4084 -29.4084 -29.4084 0.7792 0.7792 0.7792 0.7792 1.6490 1.6490 1.6490 1.6490 6.6806 6.6806 6.6806 6.6806 8.6883 8.6883 8.6883 8.6883 9.1371 9.1371 9.1371 9.1371 9.8219 9.8219 9.8219 9.8219 10.2709 10.2709 10.2709 10.2709 10.9475 10.9475 10.9475 10.9475 11.5913 11.5913 11.5913 11.5913 13.8869 13.8869 13.8869 13.8869 16.1338 16.1338 16.1338 16.1338 16.6225 16.6225 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): -73.1947 -73.1947 -73.1947 -73.1947 -41.6247 -41.6247 -41.6237 -41.6237 -29.5608 -29.5608 -29.5587 -29.5587 -29.4124 -29.4124 -29.4084 -29.4084 -0.4356 -0.4356 1.7272 1.7272 2.7232 2.7232 3.1457 3.1457 5.7672 5.7672 6.6697 6.6697 7.8699 7.8699 8.2529 8.2529 8.8227 8.8227 8.9072 8.9072 9.2080 9.2080 9.9212 9.9212 10.4384 10.4384 10.5322 10.5322 10.7678 10.7678 11.1554 11.1554 11.3792 11.3792 11.7045 11.7045 13.0187 13.0187 14.5835 14.5835 14.6596 14.6596 15.5365 15.5365 16.4672 16.4672 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 ( 5915 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6245 -41.6245 -41.6239 -41.6239 -29.5604 -29.5604 -29.5590 -29.5590 -29.4118 -29.4118 -29.4090 -29.4090 -0.2235 -0.2235 1.2107 1.2107 2.8774 2.8774 3.1334 3.1334 5.9708 5.9708 7.2121 7.2121 7.4347 7.4347 8.0242 8.0242 8.3035 8.3035 9.3254 9.3254 9.5676 9.5676 9.8411 9.8411 10.4122 10.4122 10.5585 10.5585 10.9519 10.9519 11.0479 11.0479 11.5632 11.5632 11.8387 11.8387 13.3598 13.3598 14.2140 14.2140 14.7075 14.7075 14.8614 14.8614 16.1673 16.1673 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): -73.1947 -73.1947 -73.1947 -73.1947 -41.6242 -41.6242 -41.6242 -41.6242 -29.5598 -29.5598 -29.5596 -29.5596 -29.4105 -29.4105 -29.4104 -29.4104 0.3774 0.3774 0.3784 0.3784 3.0545 3.0545 3.0669 3.0669 6.4262 6.4262 6.4495 6.4495 7.9762 7.9762 8.0022 8.0022 8.8749 8.8749 8.9584 8.9584 9.7019 9.7019 9.7263 9.7263 10.3133 10.3133 10.4827 10.4827 10.8140 10.8140 10.8641 10.8641 11.7833 11.7833 11.9724 11.9724 13.9189 13.9189 14.1391 14.1391 14.9265 14.9265 15.1562 15.1562 15.3094 15.3094 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 ( 5926 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6246 -41.6246 -41.6238 -41.6238 -29.5606 -29.5606 -29.5589 -29.5589 -29.4121 -29.4121 -29.4088 -29.4088 -0.2580 -0.2580 1.6631 1.6631 2.6041 2.6041 2.7467 2.7467 6.3688 6.3688 6.7399 6.7399 7.1321 7.1321 8.4190 8.4190 8.9400 8.9400 9.1815 9.1815 9.3952 9.3952 9.9034 9.9034 10.2258 10.2258 10.5547 10.5547 11.0236 11.0236 11.1675 11.1675 11.5224 11.5224 11.6097 11.6097 13.3585 13.3585 14.6133 14.6133 14.8782 14.8782 15.5436 15.5436 15.9118 15.9118 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 ( 5912 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6245 -41.6245 -41.6239 -41.6239 -29.5603 -29.5603 -29.5591 -29.5591 -29.4116 -29.4116 -29.4092 -29.4092 -0.0492 -0.0492 1.3145 1.3145 2.4043 2.4043 2.8788 2.8788 6.5757 6.5757 6.7309 6.7309 7.4868 7.4868 8.3352 8.3352 8.6977 8.6977 9.2866 9.2866 9.5387 9.5387 9.8721 9.8721 10.2599 10.2599 10.7219 10.7219 10.8636 10.8636 11.0300 11.0300 11.4958 11.4958 11.7876 11.7876 13.6063 13.6063 14.3087 14.3087 14.9256 14.9256 15.2066 15.2066 15.6501 15.6501 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 ( 5914 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6242 -41.6242 -41.6242 -41.6242 -29.5598 -29.5598 -29.5596 -29.5596 -29.4105 -29.4105 -29.4104 -29.4104 0.5383 0.5383 0.5397 0.5397 2.6354 2.6354 2.6448 2.6448 6.6557 6.6557 6.6724 6.6724 8.2147 8.2147 8.2255 8.2255 8.8647 8.8647 9.0014 9.0014 9.6402 9.6402 9.7048 9.7048 10.5004 10.5004 10.5629 10.5629 10.7888 10.7888 10.9109 10.9109 11.5388 11.5388 11.7234 11.7234 14.0948 14.0948 14.2121 14.2121 14.5234 14.5234 14.6300 14.6300 16.2167 16.2167 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 ( 5929 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6244 -41.6244 -41.6240 -41.6240 -29.5602 -29.5602 -29.5593 -29.5593 -29.4111 -29.4111 -29.4098 -29.4098 0.2595 0.2595 1.0391 1.0391 2.4569 2.4569 2.6317 2.6317 6.2239 6.2239 6.4189 6.4189 8.0913 8.0913 8.6371 8.6371 8.8990 8.8990 9.0721 9.0721 9.7278 9.7278 9.8606 9.8606 10.2583 10.2583 10.5008 10.5008 10.9500 10.9500 11.1551 11.1551 11.5270 11.5270 11.7109 11.7109 14.1291 14.1291 14.8668 14.8668 15.1585 15.1585 15.2732 15.2732 15.7041 15.7041 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 ( 5926 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6243 -41.6243 -41.6241 -41.6241 -29.5600 -29.5600 -29.5595 -29.5595 -29.4109 -29.4109 -29.4100 -29.4100 0.4558 0.4558 1.1740 1.1740 1.9729 1.9729 2.4120 2.4120 6.5325 6.5325 6.7447 6.7447 8.0996 8.0996 8.7238 8.7238 9.0243 9.0243 9.1472 9.1472 9.5541 9.5541 9.8991 9.8991 10.3025 10.3025 10.5452 10.5452 10.8731 10.8731 11.1088 11.1088 11.4609 11.4609 11.6171 11.6171 14.0771 14.0771 14.5244 14.5244 14.8047 14.8047 15.2885 15.2885 15.5808 15.5808 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 ( 5938 PWs) bands (ev): -73.1947 -73.1947 -73.1947 -73.1947 -41.6242 -41.6242 -41.6242 -41.6242 -29.5598 -29.5598 -29.5597 -29.5597 -29.4104 -29.4104 -29.4104 -29.4104 0.9781 0.9781 0.9801 0.9801 1.8639 1.8639 1.8686 1.8686 6.8901 6.8901 6.8939 6.8939 8.5856 8.5856 8.6578 8.6578 8.9838 8.9838 9.2005 9.2005 9.5597 9.5597 9.7202 9.7202 10.2040 10.2040 10.2104 10.2104 11.1590 11.1590 11.1789 11.1789 11.5815 11.5815 11.6344 11.6344 13.8293 13.8293 13.8705 13.8705 14.7437 14.7437 14.7772 14.7772 15.7665 15.7665 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6290 -41.6290 -41.6283 -41.6283 -29.5816 -29.5816 -29.5799 -29.5799 -29.4146 -29.4146 -29.4113 -29.4113 0.2603 0.2603 2.2979 2.2979 3.1667 3.1667 3.4976 3.4976 6.6153 6.6153 7.1767 7.1767 7.8015 7.8015 8.2657 8.2657 8.3827 8.3827 8.5622 8.5622 9.3263 9.3263 9.6969 9.6969 10.1501 10.1501 10.3777 10.3777 10.6325 10.6325 10.8198 10.8198 11.1037 11.1037 11.4213 11.4213 12.4248 12.4248 13.1788 13.1788 14.4128 14.4128 14.7680 14.7680 15.2230 15.2230 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6289 -41.6289 -41.6284 -41.6284 -29.5813 -29.5813 -29.5801 -29.5801 -29.4141 -29.4141 -29.4118 -29.4118 0.4681 0.4681 1.8423 1.8423 3.2658 3.2658 3.4856 3.4856 6.6520 6.6520 7.7509 7.7509 7.8879 7.8879 8.0204 8.0204 8.4255 8.4255 8.4790 8.4790 8.9129 8.9129 9.5564 9.5564 10.1470 10.1470 10.3552 10.3552 10.5595 10.5595 10.8330 10.8330 11.6090 11.6090 11.7923 11.7923 12.5604 12.5604 13.1750 13.1750 14.5934 14.5934 14.7309 14.7309 15.1620 15.1620 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6287 -41.6287 -41.6286 -41.6286 -29.5810 -29.5810 -29.5805 -29.5805 -29.4131 -29.4131 -29.4129 -29.4129 1.0525 1.0525 1.0538 1.0538 3.4049 3.4049 3.4317 3.4317 6.9513 6.9513 6.9650 6.9650 8.2963 8.2963 8.3404 8.3404 8.5146 8.5146 8.7284 8.7284 9.2085 9.2085 9.3002 9.3002 10.0020 10.0020 10.1175 10.1175 10.4401 10.4401 10.4820 10.4820 11.7959 11.7959 11.9127 11.9127 13.0479 13.0479 13.1315 13.1315 14.8791 14.8791 14.8876 14.8876 15.5953 15.5953 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6290 -41.6290 -41.6284 -41.6284 -29.5815 -29.5815 -29.5800 -29.5800 -29.4143 -29.4143 -29.4116 -29.4116 0.4205 0.4205 2.1384 2.1384 3.1488 3.1488 3.2717 3.2717 7.0022 7.0022 7.1191 7.1191 7.4643 7.4643 8.3393 8.3393 8.4578 8.4578 8.9173 8.9173 9.2996 9.2996 9.6675 9.6675 10.0014 10.0014 10.3429 10.3429 10.5469 10.5469 10.7997 10.7997 11.0899 11.0899 11.4431 11.4431 12.7428 12.7428 13.5948 13.5948 14.5247 14.5247 14.7395 14.7395 15.0851 15.0851 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 ( 5924 PWs) bands (ev): -73.1936 -73.1936 -73.1936 -73.1936 -41.6289 -41.6289 -41.6284 -41.6284 -29.5813 -29.5813 -29.5802 -29.5802 -29.4139 -29.4139 -29.4120 -29.4120 0.6243 0.6243 1.8886 1.8886 2.9062 2.9062 3.3466 3.3466 6.9786 6.9786 7.3783 7.3783 7.7136 7.7136 8.2983 8.2983 8.5690 8.5690 8.7249 8.7249 9.1881 9.1881 9.5852 9.5852 10.0027 10.0027 10.2758 10.2758 10.4802 10.4802 11.0301 11.0301 11.3305 11.3305 11.7259 11.7259 12.7426 12.7426 13.4162 13.4162 14.5569 14.5569 14.6923 14.6923 14.9788 14.9788 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 ( 5950 PWs) bands (ev): -73.1936 -73.1936 -73.1936 -73.1936 -41.6287 -41.6287 -41.6286 -41.6286 -29.5810 -29.5810 -29.5806 -29.5806 -29.4131 -29.4131 -29.4129 -29.4129 1.1897 1.1897 1.1915 1.1915 3.0877 3.0877 3.1074 3.1074 7.1364 7.1364 7.1507 7.1507 8.1263 8.1263 8.1292 8.1292 8.8132 8.8132 8.9494 8.9494 9.2904 9.2904 9.3150 9.3150 10.0062 10.0062 10.1354 10.1354 10.6671 10.6671 10.6910 10.6910 11.6067 11.6067 11.7247 11.7247 13.1843 13.1843 13.1916 13.1916 14.3788 14.3788 14.4018 14.4018 15.1493 15.1495 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6289 -41.6289 -41.6285 -41.6285 -29.5813 -29.5813 -29.5802 -29.5802 -29.4135 -29.4135 -29.4124 -29.4124 0.8807 0.8807 1.5515 1.5515 3.0945 3.0945 3.1819 3.1819 6.8509 6.8509 7.0146 7.0146 7.8716 7.8716 8.3392 8.3392 8.7035 8.7035 9.0563 9.0563 9.4896 9.4896 9.5368 9.5368 9.8811 9.8811 10.2518 10.2518 10.4150 10.4150 10.6827 10.6827 11.3349 11.3349 11.4554 11.4554 13.4566 13.4566 13.7029 13.7029 14.6014 14.6014 14.7950 14.7950 15.2563 15.2563 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6288 -41.6288 -41.6285 -41.6285 -29.5811 -29.5811 -29.5804 -29.5804 -29.4133 -29.4133 -29.4126 -29.4126 1.0680 1.0680 1.6657 1.6657 2.6550 2.6550 2.9840 2.9840 7.1108 7.1108 7.2379 7.2379 7.8332 7.8332 8.1867 8.1867 8.9180 8.9180 9.0141 9.0141 9.4465 9.4465 9.7834 9.7834 9.9509 9.9509 10.2709 10.2709 10.4763 10.4763 10.7994 10.7994 11.3343 11.3343 11.4954 11.4954 13.1002 13.1002 13.5747 13.5747 14.2294 14.2294 14.7313 14.7313 14.9211 14.9211 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): -73.1936 -73.1936 -73.1936 -73.1936 -41.6287 -41.6287 -41.6287 -41.6287 -29.5808 -29.5808 -29.5807 -29.5807 -29.4130 -29.4130 -29.4129 -29.4129 1.5351 1.5351 1.5377 1.5377 2.4977 2.4977 2.5059 2.5059 7.3870 7.3870 7.3930 7.3930 7.9181 7.9181 7.9190 7.9190 9.1692 9.1692 9.1798 9.1798 9.4488 9.4488 9.5654 9.5654 10.0055 10.0055 10.1894 10.1894 10.8929 10.8929 10.9252 10.9252 11.5095 11.5095 11.5464 11.5464 12.9626 12.9626 13.0094 13.0094 14.1194 14.1194 14.1447 14.1447 15.0477 15.0477 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): -73.1925 -73.1925 -73.1925 -73.1925 -41.6333 -41.6333 -41.6329 -41.6329 -29.6043 -29.6043 -29.6034 -29.6034 -29.4140 -29.4140 -29.4122 -29.4122 1.3476 1.3476 2.9316 2.9316 3.7470 3.7470 3.9235 3.9235 6.5026 6.5026 7.4820 7.4820 7.7862 7.7862 7.9699 7.9699 8.0766 8.0766 8.2568 8.2568 9.0539 9.0539 9.3295 9.3295 9.9038 9.9038 10.0473 10.0473 10.6429 10.6429 10.7426 10.7426 10.8642 10.8642 11.4828 11.4828 12.6534 12.6534 12.9488 12.9488 14.1912 14.1912 14.5152 14.5152 14.6838 14.6838 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): -73.1925 -73.1925 -73.1925 -73.1925 -41.6333 -41.6333 -41.6330 -41.6330 -29.6043 -29.6043 -29.6035 -29.6035 -29.4138 -29.4138 -29.4125 -29.4125 1.5452 1.5452 2.7177 2.7177 3.6552 3.6552 3.8849 3.8849 6.4777 6.4777 7.3332 7.3332 7.5292 7.5292 8.0922 8.0922 8.3164 8.3164 8.6077 8.6077 8.7025 8.7025 9.7918 9.7918 9.9271 9.9271 10.2150 10.2150 10.3032 10.3032 10.5314 10.5314 11.0880 11.0880 11.5577 11.5577 12.7168 12.7168 12.9755 12.9755 14.1495 14.1495 14.7247 14.7247 14.9355 14.9356 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): -73.1925 -73.1925 -73.1925 -73.1925 -41.6332 -41.6332 -41.6331 -41.6331 -29.6042 -29.6042 -29.6035 -29.6035 -29.4133 -29.4133 -29.4130 -29.4130 2.0845 2.0845 2.0875 2.0875 3.7436 3.7436 3.7791 3.7791 6.6556 6.6556 6.7218 6.7218 7.6664 7.6664 7.7079 7.7079 8.9645 8.9645 9.0509 9.0509 9.2933 9.2933 9.3052 9.3052 9.7391 9.7391 9.8996 9.8996 10.3219 10.3219 10.3944 10.3944 11.5287 11.5287 11.6119 11.6119 12.9857 12.9857 12.9880 12.9880 13.8583 13.8583 13.8975 13.8975 15.4548 15.4552 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 ( 5929 PWs) bands (ev): -73.1925 -73.1925 -73.1925 -73.1925 -41.6333 -41.6333 -41.6329 -41.6329 -29.6044 -29.6044 -29.6033 -29.6033 -29.4139 -29.4139 -29.4124 -29.4124 1.4588 1.4588 2.6691 2.6691 3.7837 3.7837 4.0584 4.0584 6.6929 6.6929 7.3563 7.3563 7.4201 7.4201 7.9581 7.9581 8.0519 8.0519 8.8215 8.8215 8.9878 8.9878 9.4014 9.4014 9.5359 9.5359 10.0244 10.0244 10.2763 10.2763 10.6459 10.6459 10.8821 10.8821 11.4922 11.4922 12.8763 12.8763 13.2213 13.2213 14.4873 14.4873 14.6477 14.6477 14.8192 14.8192 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 ( 5933 PWs) bands (ev): -73.1925 -73.1925 -73.1925 -73.1925 -41.6333 -41.6333 -41.6330 -41.6330 -29.6043 -29.6043 -29.6034 -29.6034 -29.4137 -29.4137 -29.4126 -29.4126 1.6495 1.6495 2.6114 2.6114 3.5714 3.5714 3.9445 3.9445 6.6109 6.6109 7.2641 7.2641 7.5014 7.5014 7.8845 7.8845 8.1929 8.1929 8.6410 8.6410 9.2702 9.2702 9.4587 9.4587 9.5683 9.5683 10.1639 10.1639 10.4366 10.4366 10.6675 10.6675 11.0761 11.0761 11.5484 11.5484 12.7983 12.7983 13.1955 13.1955 14.1066 14.1066 14.4312 14.4312 14.8484 14.8484 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 ( 5948 PWs) bands (ev): -73.1925 -73.1925 -73.1925 -73.1925 -41.6332 -41.6332 -41.6331 -41.6331 -29.6042 -29.6042 -29.6036 -29.6036 -29.4133 -29.4133 -29.4130 -29.4130 2.1509 2.1509 2.1536 2.1536 3.6383 3.6383 3.6634 3.6634 6.8057 6.8057 6.8454 6.8454 7.5452 7.5452 7.5662 7.5662 8.7284 8.7284 8.7297 8.7297 9.3580 9.3580 9.3607 9.3607 10.0550 10.0550 10.0596 10.0596 10.3884 10.3884 10.4006 10.4006 11.5667 11.5667 11.6323 11.6323 12.9183 12.9183 13.0035 13.0035 13.9340 13.9340 14.0496 14.0496 15.4276 15.4303 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 ( 5927 PWs) bands (ev): -73.1925 -73.1925 -73.1925 -73.1925 -41.6334 -41.6334 -41.6329 -41.6329 -29.6045 -29.6045 -29.6033 -29.6033 -29.4135 -29.4135 -29.4128 -29.4128 1.7669 1.7669 2.2033 2.2033 3.8953 3.8953 4.0844 4.0844 7.1554 7.1554 7.3572 7.3572 7.4970 7.4970 7.7637 7.7637 8.1088 8.1088 8.4099 8.4099 8.5419 8.5419 8.8577 8.8577 10.0178 10.0178 10.0695 10.0695 10.3040 10.3040 10.5814 10.5814 11.0548 11.0548 11.3636 11.3636 13.1944 13.1944 13.3781 13.3781 14.5208 14.5208 14.8147 14.8147 14.8694 14.8694 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 ( 5940 PWs) bands (ev): -73.1925 -73.1925 -73.1925 -73.1925 -41.6333 -41.6333 -41.6330 -41.6330 -29.6043 -29.6043 -29.6034 -29.6034 -29.4134 -29.4134 -29.4129 -29.4129 1.9314 1.9314 2.3014 2.3014 3.6344 3.6344 3.8434 3.8434 6.9667 6.9667 7.1430 7.1430 7.4516 7.4516 7.7013 7.7013 8.1397 8.1397 8.5406 8.5406 9.1533 9.1533 9.3701 9.3701 9.7886 9.7886 9.9804 9.9804 10.3676 10.3676 10.5880 10.5880 11.3320 11.3320 11.5373 11.5373 13.0185 13.0185 13.2297 13.2297 14.3741 14.3741 14.6489 14.6489 14.9656 14.9656 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): -73.1925 -73.1925 -73.1925 -73.1925 -41.6332 -41.6332 -41.6331 -41.6331 -29.6040 -29.6040 -29.6038 -29.6038 -29.4132 -29.4132 -29.4131 -29.4131 2.2785 2.2785 2.2797 2.2797 3.4587 3.4587 3.4664 3.4664 6.9913 6.9913 7.0035 7.0035 7.3622 7.3622 7.3860 7.3860 8.6800 8.6800 8.6890 8.6890 9.1733 9.1733 9.1865 9.1865 10.2159 10.2159 10.2209 10.2209 10.5096 10.5096 10.5179 10.5179 11.6576 11.6576 11.6751 11.6751 12.8157 12.8157 12.8695 12.8695 14.2372 14.2372 14.2694 14.2694 15.5538 15.5539 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): -73.1920 -73.1920 -73.1920 -73.1920 -41.6350 -41.6350 -41.6350 -41.6350 -29.6139 -29.6139 -29.6139 -29.6139 -29.4127 -29.4127 -29.4127 -29.4127 2.5672 2.5672 2.5672 2.5672 4.0941 4.0941 4.0941 4.0941 6.4693 6.4693 6.4693 6.4693 7.6375 7.6375 7.6375 7.6375 8.7904 8.7904 8.7904 8.7904 9.2231 9.2231 9.2231 9.2231 9.3694 9.3694 9.3694 9.3694 10.6008 10.6008 10.6008 10.6008 11.3955 11.3955 11.3955 11.3955 13.0843 13.0843 13.0843 13.0843 14.0869 14.0869 14.0869 14.0869 15.2777 15.2777 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 ( 5952 PWs) bands (ev): -73.1921 -73.1921 -73.1921 -73.1921 -41.6351 -41.6351 -41.6349 -41.6349 -29.6142 -29.6142 -29.6136 -29.6136 -29.4128 -29.4128 -29.4126 -29.4126 2.7157 2.7157 2.7257 2.7257 3.9136 3.9136 3.9162 3.9162 6.1377 6.1377 6.1429 6.1429 7.8552 7.8552 7.8771 7.8771 8.5925 8.5925 8.6548 8.6548 9.3378 9.3378 9.3686 9.3686 9.9673 9.9673 9.9921 9.9921 10.3135 10.3135 10.5779 10.5779 11.1127 11.1127 11.2057 11.2057 13.0812 13.0812 13.1003 13.1003 13.8547 13.8547 13.9968 13.9968 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 =-0.5000 0.0000-0.2401 ( 5948 PWs) bands (ev): -73.1921 -73.1921 -73.1921 -73.1921 -41.6351 -41.6351 -41.6349 -41.6349 -29.6143 -29.6143 -29.6135 -29.6135 -29.4129 -29.4129 -29.4126 -29.4126 2.9451 2.9451 2.9680 2.9680 3.6382 3.6382 3.6479 3.6479 5.9077 5.9077 5.9333 5.9333 7.8840 7.8840 7.9005 7.9005 8.8667 8.8667 8.9010 8.9010 9.5663 9.5663 9.5954 9.5954 9.7530 9.7530 9.7965 9.7965 10.2644 10.2644 10.3014 10.3014 11.5321 11.5321 11.6525 11.6525 12.9633 12.9633 13.0780 13.0780 13.5418 13.5418 13.6169 13.6169 14.8565 14.8565 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): -73.1921 -73.1921 -73.1920 -73.1920 -41.6351 -41.6351 -41.6349 -41.6349 -29.6143 -29.6143 -29.6135 -29.6135 -29.4128 -29.4128 -29.4126 -29.4126 2.5091 2.5091 2.5140 2.5140 4.2075 4.2075 4.2759 4.2759 6.6280 6.6280 6.6773 6.6773 7.3849 7.3849 7.4916 7.4916 8.3581 8.3581 8.4432 8.4432 8.8989 8.8989 8.9209 8.9209 9.9546 9.9546 10.0459 10.0459 10.2192 10.2192 10.3983 10.3983 11.4031 11.4031 11.4421 11.4421 13.1216 13.1216 13.2770 13.2770 14.1954 14.1954 14.3999 14.3999 14.8497 14.8497 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): -73.1921 -73.1921 -73.1921 -73.1921 -41.6351 -41.6351 -41.6349 -41.6349 -29.6142 -29.6142 -29.6136 -29.6136 -29.4128 -29.4128 -29.4126 -29.4126 2.6136 2.6136 2.6873 2.6873 3.9602 3.9602 4.2056 4.2056 6.1327 6.1327 6.3583 6.3583 7.6579 7.6579 7.7733 7.7733 7.9359 7.9359 8.5456 8.5456 9.2777 9.2777 9.5387 9.5387 9.7739 9.7739 10.1325 10.1325 10.3953 10.3953 10.4888 10.4888 11.1667 11.1667 11.5011 11.5011 13.0637 13.0637 13.2597 13.2597 14.0485 14.0485 14.3891 14.3891 14.6576 14.6576 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): -73.1921 -73.1921 -73.1921 -73.1921 -41.6351 -41.6351 -41.6349 -41.6349 -29.6142 -29.6142 -29.6136 -29.6136 -29.4129 -29.4129 -29.4126 -29.4126 2.8264 2.8264 2.8442 2.8442 3.8517 3.8517 3.8571 3.8571 6.0203 6.0203 6.0217 6.0217 7.6016 7.6016 7.6347 7.6347 8.4972 8.4972 8.5119 8.5119 9.3514 9.3514 9.4507 9.4507 10.1726 10.1726 10.1818 10.1818 10.4133 10.4133 10.5189 10.5189 11.4598 11.4598 11.4818 11.4818 13.0481 13.0481 13.1844 13.1844 14.0336 14.0336 14.1245 14.1245 14.9723 14.9723 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 ( 5920 PWs) bands (ev): -73.1920 -73.1920 -73.1920 -73.1920 -41.6352 -41.6352 -41.6348 -41.6348 -29.6145 -29.6145 -29.6132 -29.6132 -29.4129 -29.4129 -29.4125 -29.4125 2.4306 2.4306 2.4323 2.4323 4.4652 4.4652 4.5822 4.5822 6.6828 6.6828 6.7145 6.7145 7.3971 7.3971 7.3997 7.3997 8.0348 8.0348 8.0957 8.0957 8.5657 8.5657 8.6724 8.6724 9.8329 9.8329 10.2079 10.2079 10.2469 10.2469 10.4551 10.4551 11.2426 11.2426 11.3004 11.3004 13.3680 13.3680 13.4185 13.4185 14.5656 14.5656 14.6080 14.6080 15.1144 15.1145 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 ( 5926 PWs) bands (ev): -73.1920 -73.1920 -73.1920 -73.1920 -41.6352 -41.6352 -41.6349 -41.6349 -29.6143 -29.6143 -29.6134 -29.6134 -29.4129 -29.4129 -29.4126 -29.4126 2.5345 2.5345 2.5686 2.5686 4.2851 4.2851 4.4611 4.4611 6.4620 6.4620 6.5142 6.5142 6.8293 6.8293 7.1850 7.1850 8.1725 8.1725 8.4974 8.4974 9.1372 9.1372 9.3375 9.3375 9.6328 9.6328 9.9020 9.9020 10.4040 10.4040 10.5003 10.5003 11.4494 11.4494 11.7135 11.7135 13.2738 13.2738 13.3744 13.3744 14.4201 14.4201 14.7033 14.7033 14.9931 14.9931 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): -73.1920 -73.1920 -73.1920 -73.1920 -41.6350 -41.6350 -41.6350 -41.6350 -29.6140 -29.6140 -29.6138 -29.6138 -29.4128 -29.4128 -29.4127 -29.4127 2.6975 2.6975 2.7040 2.7040 4.1706 4.1706 4.1715 4.1715 6.2727 6.2727 6.3261 6.3261 6.8140 6.8140 6.8888 6.8888 8.6104 8.6104 8.6138 8.6138 9.0548 9.0548 9.1107 9.1107 10.1850 10.1850 10.2369 10.2369 10.5043 10.5043 10.5090 10.5090 11.8348 11.8348 11.8591 11.8591 13.1384 13.1384 13.2139 13.2139 14.5403 14.5403 14.5415 14.5415 15.2022 15.2022 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 12.1990 ev ! total energy = -479.28531079 Ry Harris-Foulkes estimate = -479.28531076 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.16641955 Ry hartree contribution = 115.58490791 Ry xc contribution = -125.92306703 Ry ewald contribution = -280.78073211 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sb2Os.save init_run : 3.61s CPU 3.99s WALL ( 1 calls) electrons : 124.37s CPU 125.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.14s CPU 3.29s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 105.60s CPU 106.13s WALL ( 12 calls) sum_band : 16.15s CPU 16.26s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.09s WALL ( 12 calls) newd : 2.63s CPU 2.63s WALL ( 12 calls) mix_rho : 0.06s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.27s WALL ( 1125 calls) cegterg : 98.44s CPU 98.96s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.95s WALL ( 540 calls) addusdens : 0.93s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 67.74s CPU 68.87s WALL ( 2072 calls) s_psi : 7.62s CPU 7.64s WALL ( 2072 calls) g_psi : 0.16s CPU 0.17s WALL ( 1487 calls) cdiaghg : 15.79s CPU 15.26s WALL ( 1982 calls) cegterg:over : 3.79s CPU 3.48s WALL ( 1487 calls) cegterg:upda : 0.78s CPU 1.38s WALL ( 1487 calls) cegterg:last : 0.33s CPU 0.57s WALL ( 540 calls) Called by h_psi: h_psi:vloc : 59.21s CPU 59.87s WALL ( 2072 calls) h_psi:vnl : 8.49s CPU 8.90s WALL ( 2072 calls) add_vuspsi : 4.39s CPU 5.01s WALL ( 2072 calls) General routines calbec : 5.62s CPU 5.25s WALL ( 2612 calls) fft : 0.18s CPU 0.24s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 69.26s CPU 68.46s WALL ( 428640 calls) interpolate : 0.08s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 59.72s CPU 45.60s WALL ( 429102 calls) PWSCF : 2m13.27s CPU 2m16.44s WALL This run was terminated on: 16:48:48 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=