Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:50 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 49 49 14 2453 2453 372 Max 50 50 15 2462 2462 379 Sum 1787 1787 513 88443 88443 13475 bravais-lattice index = 14 lattice parameter (alat) = 6.1822 a.u. unit-cell volume = 914.6976 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.182239 celldm(2)= 1.842427 celldm(3)= 2.101116 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 1.842427 0.000000 ) a(3) = ( 0.000000 0.000000 2.101116 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.542762 -0.000000 ) b(3) = ( 0.000000 0.000000 0.475938 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 55 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 0.1189844), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2379688), wk = 0.0062500 k( 4) = ( 0.0000000 0.1085525 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1085525 0.1189844), wk = 0.0125000 k( 6) = ( 0.0000000 0.1085525 -0.2379688), wk = 0.0125000 k( 7) = ( 0.0000000 0.2171049 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2171049 0.1189844), wk = 0.0125000 k( 9) = ( 0.0000000 0.2171049 -0.2379688), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1189844), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2379688), wk = 0.0125000 k( 13) = ( 0.1250000 0.1085525 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1085525 0.1189844), wk = 0.0250000 k( 15) = ( 0.1250000 0.1085525 -0.2379688), wk = 0.0250000 k( 16) = ( 0.1250000 0.2171049 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2171049 0.1189844), wk = 0.0250000 k( 18) = ( 0.1250000 0.2171049 -0.2379688), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1189844), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2379688), wk = 0.0125000 k( 22) = ( 0.2500000 0.1085525 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1085525 0.1189844), wk = 0.0250000 k( 24) = ( 0.2500000 0.1085525 -0.2379688), wk = 0.0250000 k( 25) = ( 0.2500000 0.2171049 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2171049 0.1189844), wk = 0.0250000 k( 27) = ( 0.2500000 0.2171049 -0.2379688), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1189844), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2379688), wk = 0.0125000 k( 31) = ( 0.3750000 0.1085525 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1085525 0.1189844), wk = 0.0250000 k( 33) = ( 0.3750000 0.1085525 -0.2379688), wk = 0.0250000 k( 34) = ( 0.3750000 0.2171049 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2171049 0.1189844), wk = 0.0250000 k( 36) = ( 0.3750000 0.2171049 -0.2379688), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1189844), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2379688), wk = 0.0062500 k( 40) = ( -0.5000000 0.1085525 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1085525 0.1189844), wk = 0.0125000 k( 42) = ( -0.5000000 0.1085525 -0.2379688), wk = 0.0125000 k( 43) = ( -0.5000000 0.2171049 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2171049 0.1189844), wk = 0.0125000 k( 45) = ( -0.5000000 0.2171049 -0.2379688), wk = 0.0125000 k( 46) = ( 0.0000000 0.1085525 -0.1189844), wk = 0.0125000 k( 47) = ( 0.0000000 0.2171049 -0.1189844), wk = 0.0125000 k( 48) = ( -0.1250000 0.1085525 -0.1189844), wk = 0.0250000 k( 49) = ( -0.1250000 0.2171049 -0.1189844), wk = 0.0250000 k( 50) = ( -0.2500000 0.1085525 -0.1189844), wk = 0.0250000 k( 51) = ( -0.2500000 0.2171049 -0.1189844), wk = 0.0250000 k( 52) = ( -0.3750000 0.1085525 -0.1189844), wk = 0.0250000 k( 53) = ( -0.3750000 0.2171049 -0.1189844), wk = 0.0250000 k( 54) = ( 0.5000000 0.1085525 -0.1189844), wk = 0.0125000 k( 55) = ( 0.5000000 0.2171049 -0.1189844), 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 = 0.0125000 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 = 0.0125000 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 = 0.0250000 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 = 0.0250000 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 = 0.0250000 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 = 0.0250000 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 = 0.0250000 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 = 0.0250000 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 = 0.0125000 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 = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 88443 G-vectors FFT dimensions: ( 36, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 622, 58) NL pseudopotentials 0.97 Mb ( 311, 204) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2453) G-vector shells 0.01 Mb ( 1170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 622, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.95 Mb ( 7776, 8) Initial potential from superposition of free atoms starting charge 47.99483, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 52.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.6 secs total energy = -418.86939375 Ry Harris-Foulkes estimate = -422.75200289 Ry estimated scf accuracy < 4.62079068 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-03, avg # of iterations = 4.2 total cpu time spent up to now is 40.1 secs total energy = -417.66003489 Ry Harris-Foulkes estimate = -434.90786821 Ry estimated scf accuracy < 68.95973525 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-03, avg # of iterations = 3.6 total cpu time spent up to now is 56.1 secs total energy = -422.05216467 Ry Harris-Foulkes estimate = -422.10852668 Ry estimated scf accuracy < 0.21183591 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 3.5 total cpu time spent up to now is 69.4 secs total energy = -422.08736676 Ry Harris-Foulkes estimate = -422.10184895 Ry estimated scf accuracy < 0.03253295 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 87.7 secs total energy = -421.99224553 Ry Harris-Foulkes estimate = -422.26261520 Ry estimated scf accuracy < 6.27974657 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 4.8 total cpu time spent up to now is 105.2 secs total energy = -422.09901819 Ry Harris-Foulkes estimate = -422.10195169 Ry estimated scf accuracy < 0.01128497 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 1.2 total cpu time spent up to now is 115.5 secs total energy = -422.09987801 Ry Harris-Foulkes estimate = -422.09997694 Ry estimated scf accuracy < 0.00053356 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 4.3 total cpu time spent up to now is 131.9 secs total energy = -422.10011765 Ry Harris-Foulkes estimate = -422.10020942 Ry estimated scf accuracy < 0.00052671 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.3 total cpu time spent up to now is 142.4 secs total energy = -422.10014568 Ry Harris-Foulkes estimate = -422.10015289 Ry estimated scf accuracy < 0.00003301 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 4.1 total cpu time spent up to now is 157.6 secs total energy = -422.10015718 Ry Harris-Foulkes estimate = -422.10016585 Ry estimated scf accuracy < 0.00006024 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 1.9 total cpu time spent up to now is 168.5 secs total energy = -422.10015963 Ry Harris-Foulkes estimate = -422.10016030 Ry estimated scf accuracy < 0.00000598 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.7 total cpu time spent up to now is 181.8 secs total energy = -422.10016061 Ry Harris-Foulkes estimate = -422.10016068 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 194.7 secs total energy = -422.10016066 Ry Harris-Foulkes estimate = -422.10016067 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 3.1 total cpu time spent up to now is 207.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11077 PWs) bands (ev): -61.8814 -61.8814 -61.8770 -61.8770 -33.9588 -33.9588 -33.9572 -33.9572 -33.0428 -33.0428 -33.0415 -33.0415 -32.8823 -32.8823 -32.8812 -32.8812 -2.8412 -2.8412 -0.9410 -0.9410 -0.0052 -0.0052 0.4246 0.4246 3.9955 3.9955 4.8053 4.8053 5.7455 5.7455 6.1807 6.1807 6.4400 6.4400 7.0082 7.0082 8.3016 8.3016 8.6089 8.6089 8.7841 8.7841 8.8248 8.8248 8.9648 8.9648 9.3006 9.3006 9.3265 9.3265 9.3584 9.3584 10.7478 10.7478 11.2249 11.2249 13.1529 13.1529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1624 0.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1190 ( 11037 PWs) bands (ev): -61.8790 -61.8790 -61.8768 -61.8768 -33.9583 -33.9583 -33.9573 -33.9573 -33.0424 -33.0424 -33.0415 -33.0415 -32.8818 -32.8818 -32.8812 -32.8812 -2.6661 -2.6661 -1.4491 -1.4491 0.2910 0.2910 0.4631 0.4631 3.9891 3.9891 4.9658 4.9658 5.2096 5.2096 6.2885 6.2885 6.7409 6.7409 7.6809 7.6809 8.3678 8.3678 8.4898 8.4898 8.8052 8.8052 8.8276 8.8276 8.9614 8.9614 9.2496 9.2496 9.2832 9.2832 9.3091 9.3091 10.8151 10.8151 11.2404 11.2404 11.5334 11.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2000 0.2000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2380 ( 11040 PWs) bands (ev): -61.8785 -61.8785 -61.8776 -61.8776 -33.9580 -33.9580 -33.9576 -33.9576 -33.0421 -33.0421 -33.0417 -33.0417 -32.8816 -32.8816 -32.8816 -32.8816 -2.1664 -2.1664 -2.1663 -2.1663 0.4877 0.4877 0.4878 0.4878 4.2062 4.2062 4.2063 4.2063 6.1581 6.1581 6.1582 6.1582 7.2004 7.2004 7.2004 7.2004 8.4838 8.4838 8.4838 8.4838 8.8413 8.8413 8.8413 8.8413 9.1469 9.1469 9.1469 9.1469 9.2483 9.2483 9.2485 9.2485 11.1781 11.1781 11.1781 11.1781 11.4789 11.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1086-0.0000 ( 11075 PWs) bands (ev): -61.8807 -61.8807 -61.8777 -61.8777 -33.9586 -33.9586 -33.9574 -33.9574 -33.0427 -33.0427 -33.0417 -33.0417 -32.8820 -32.8820 -32.8813 -32.8813 -2.6923 -2.6923 -1.1003 -1.1003 0.0244 0.0244 0.1993 0.1993 4.3620 4.3620 4.6734 4.6734 4.7781 4.7781 6.9580 6.9580 7.0874 7.0874 7.3662 7.3662 8.3323 8.3323 8.5533 8.5533 8.7644 8.7644 8.7994 8.7994 8.9219 8.9219 9.1978 9.1978 9.2846 9.2846 9.3296 9.3296 10.8366 10.8366 11.5344 11.5344 12.0670 12.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8197 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1086 0.1190 ( 11053 PWs) bands (ev): -61.8799 -61.8799 -61.8770 -61.8770 -33.9584 -33.9584 -33.9574 -33.9574 -33.0425 -33.0425 -33.0416 -33.0416 -32.8819 -32.8819 -32.8812 -32.8812 -2.5225 -2.5225 -1.4223 -1.4223 -0.0661 -0.0661 0.3297 0.3297 4.2402 4.2402 4.7789 4.7789 5.5291 5.5291 6.4070 6.4070 7.0693 7.0693 7.6693 7.6693 8.4278 8.4278 8.4656 8.4656 8.7490 8.7490 8.8053 8.8053 8.9163 8.9163 9.1180 9.1180 9.2497 9.2497 9.3405 9.3405 11.0224 11.0224 11.3086 11.3086 11.6416 11.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8729 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1086-0.2380 ( 11028 PWs) bands (ev): -61.8780 -61.8780 -61.8772 -61.8772 -33.9580 -33.9580 -33.9575 -33.9575 -33.0421 -33.0421 -33.0416 -33.0416 -32.8815 -32.8815 -32.8814 -32.8814 -2.0471 -2.0471 -2.0471 -2.0471 0.1433 0.1433 0.1434 0.1434 4.5513 4.5513 4.5514 4.5514 6.4430 6.4430 6.4430 6.4430 7.0341 7.0341 7.0341 7.0341 8.4402 8.4402 8.4403 8.4403 8.7688 8.7688 8.7689 8.7689 8.9690 8.9690 8.9691 8.9691 9.2887 9.2887 9.2889 9.2889 10.7918 10.7918 10.7921 10.7921 12.2377 12.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1251 0.1251 0.1243 0.1243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171-0.0000 ( 11064 PWs) bands (ev): -61.8797 -61.8797 -61.8782 -61.8782 -33.9583 -33.9583 -33.9577 -33.9577 -33.0424 -33.0424 -33.0419 -33.0419 -32.8818 -32.8818 -32.8814 -32.8814 -2.2645 -2.2645 -1.6430 -1.6430 0.0655 0.0655 0.0676 0.0676 3.9082 3.9082 4.0038 4.0038 6.2591 6.2591 7.2677 7.2677 7.3979 7.3979 7.8831 7.8831 8.4131 8.4131 8.5148 8.5148 8.7081 8.7081 8.7557 8.7557 8.7920 8.7920 8.9390 8.9390 9.2605 9.2605 9.2845 9.2845 11.3611 11.3611 11.6948 11.6948 12.2559 12.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5641 0.5641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171 0.1190 ( 11059 PWs) bands (ev): -61.8792 -61.8792 -61.8782 -61.8782 -33.9582 -33.9582 -33.9577 -33.9577 -33.0424 -33.0424 -33.0418 -33.0418 -32.8817 -32.8817 -32.8815 -32.8815 -2.1196 -2.1196 -1.6099 -1.6099 -0.3343 -0.3343 -0.0428 -0.0428 4.2554 4.2554 4.7120 4.7120 6.1340 6.1340 7.1169 7.1169 7.4341 7.4341 7.8615 7.8615 8.0989 8.0989 8.5506 8.5506 8.6572 8.6572 8.7020 8.7020 8.7377 8.7377 8.7786 8.7786 9.2843 9.2843 9.3346 9.3346 10.8281 10.8281 11.1430 11.1430 12.3216 12.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171-0.2380 ( 11042 PWs) bands (ev): -61.8786 -61.8786 -61.8777 -61.8777 -33.9580 -33.9580 -33.9576 -33.9576 -33.0422 -33.0422 -33.0417 -33.0417 -32.8816 -32.8816 -32.8815 -32.8815 -1.7764 -1.7764 -1.7763 -1.7763 -0.4234 -0.4234 -0.4234 -0.4234 5.1381 5.1381 5.1381 5.1381 6.2806 6.2806 6.2807 6.2807 7.5852 7.5852 7.5853 7.5853 8.3471 8.3471 8.3471 8.3471 8.5754 8.5754 8.5755 8.5755 8.6981 8.6981 8.6982 8.6982 9.3401 9.3401 9.3403 9.3403 10.4866 10.4866 10.4868 10.4868 12.7667 12.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 11073 PWs) bands (ev): -61.8791 -61.8791 -61.8781 -61.8781 -33.9599 -33.9599 -33.9589 -33.9589 -33.0449 -33.0449 -33.0439 -33.0439 -32.8828 -32.8828 -32.8823 -32.8823 -2.6311 -2.6311 -0.7631 -0.7631 0.1779 0.1779 0.5945 0.5945 4.2317 4.2317 4.9877 4.9877 5.8274 5.8274 6.3633 6.3633 6.5359 6.5359 7.0971 7.0971 8.0106 8.0106 8.5659 8.5659 8.6274 8.6274 8.7209 8.7209 8.9488 8.9488 9.1613 9.1613 9.1894 9.1894 9.2405 9.2405 10.1326 10.1326 10.8310 10.8310 11.5697 11.5697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3859 0.3859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1190 ( 11073 PWs) bands (ev): -61.8799 -61.8799 -61.8774 -61.8774 -33.9599 -33.9599 -33.9589 -33.9589 -33.0448 -33.0448 -33.0440 -33.0440 -32.8830 -32.8830 -32.8822 -32.8822 -2.4573 -2.4573 -1.2560 -1.2560 0.4588 0.4588 0.6305 0.6305 4.2019 4.2019 5.1506 5.1506 5.4093 5.4093 6.3399 6.3399 6.8516 6.8516 7.6595 7.6595 8.1189 8.1189 8.4387 8.4387 8.7135 8.7135 8.7295 8.7295 8.8988 8.8988 8.9741 8.9741 9.1580 9.1580 9.3628 9.3628 10.3243 10.3243 10.9738 10.9738 11.2296 11.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9614 0.9614 0.0897 0.0897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2380 ( 11036 PWs) bands (ev): -61.8778 -61.8778 -61.8769 -61.8769 -33.9594 -33.9594 -33.9590 -33.9590 -33.0444 -33.0444 -33.0439 -33.0439 -32.8825 -32.8825 -32.8823 -32.8823 -1.9627 -1.9627 -1.9620 -1.9620 0.6500 0.6500 0.6516 0.6516 4.4003 4.4003 4.4028 4.4028 6.3334 6.3334 6.3351 6.3351 7.2135 7.2135 7.2148 7.2148 8.3139 8.3139 8.3696 8.3696 8.6343 8.6343 8.6688 8.6688 8.8496 8.8496 8.9038 8.9038 9.3407 9.3407 9.3719 9.3719 10.7407 10.7407 10.7927 10.7927 11.4023 11.4023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9452 0.9452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086-0.0000 ( 11062 PWs) bands (ev): -61.8797 -61.8797 -61.8770 -61.8770 -33.9599 -33.9599 -33.9588 -33.9588 -33.0449 -33.0449 -33.0439 -33.0439 -32.8828 -32.8828 -32.8821 -32.8821 -2.4850 -2.4850 -0.9269 -0.9269 0.2080 0.2080 0.3917 0.3917 4.5572 4.5572 4.8526 4.8526 4.9641 4.9641 7.0145 7.0145 7.1571 7.1571 7.4231 7.4231 8.0877 8.0877 8.4215 8.4215 8.6254 8.6254 8.7045 8.7045 8.9783 8.9783 9.0182 9.0182 9.1860 9.1860 9.2309 9.2309 10.3368 10.3368 11.0184 11.0184 11.6953 11.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0673 0.0673 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086 0.1190 ( 11036 PWs) bands (ev): -61.8782 -61.8782 -61.8766 -61.8766 -33.9596 -33.9596 -33.9588 -33.9588 -33.0446 -33.0446 -33.0439 -33.0439 -32.8826 -32.8826 -32.8820 -32.8820 -2.3168 -2.3168 -1.2362 -1.2362 0.1210 0.1210 0.5075 0.5075 4.4272 4.4272 4.9812 4.9812 5.6726 5.6726 6.5131 6.5131 7.1199 7.1199 7.6647 7.6647 8.1834 8.1834 8.4245 8.4245 8.5603 8.5603 8.7264 8.7264 8.8494 8.8494 8.9401 8.9401 9.2464 9.2464 9.3144 9.3144 10.5258 10.5258 11.1062 11.1062 11.4105 11.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.5450 0.5450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1086-0.2380 ( 11046 PWs) bands (ev): -61.8782 -61.8782 -61.8773 -61.8773 -33.9594 -33.9594 -33.9590 -33.9590 -33.0445 -33.0445 -33.0440 -33.0440 -32.8825 -32.8825 -32.8823 -32.8823 -1.8476 -1.8476 -1.8469 -1.8469 0.3223 0.3223 0.3235 0.3235 4.7278 4.7278 4.7318 4.7318 6.6063 6.6063 6.6074 6.6074 7.0192 7.0192 7.0336 7.0336 8.3256 8.3256 8.3789 8.3789 8.5940 8.5940 8.6038 8.6038 8.8167 8.8167 8.8688 8.8688 9.2663 9.2663 9.2901 9.2901 10.7774 10.7774 10.7929 10.7929 11.1240 11.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171-0.0000 ( 11047 PWs) bands (ev): -61.8787 -61.8787 -61.8770 -61.8770 -33.9596 -33.9596 -33.9589 -33.9589 -33.0446 -33.0446 -33.0440 -33.0440 -32.8826 -32.8826 -32.8822 -32.8822 -2.0660 -2.0660 -1.4597 -1.4597 0.2536 0.2536 0.2648 0.2648 4.1148 4.1148 4.2063 4.2063 6.3456 6.3456 7.2800 7.2800 7.4329 7.4329 7.7996 7.7996 8.2856 8.2856 8.3481 8.3481 8.5755 8.5755 8.7310 8.7310 8.8379 8.8379 8.9146 8.9146 9.1514 9.1514 9.1745 9.1745 10.8742 10.8742 11.5665 11.5665 11.7095 11.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8859 0.8859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171 0.1190 ( 11049 PWs) bands (ev): -61.8785 -61.8785 -61.8774 -61.8774 -33.9595 -33.9595 -33.9590 -33.9590 -33.0445 -33.0445 -33.0441 -33.0441 -32.8826 -32.8826 -32.8822 -32.8822 -1.9237 -1.9237 -1.4288 -1.4288 -0.1277 -0.1277 0.1509 0.1509 4.4494 4.4494 4.8905 4.8905 6.2233 6.2233 7.1100 7.1100 7.5137 7.5137 7.7385 7.7385 8.1080 8.1080 8.3784 8.3784 8.4869 8.4869 8.6402 8.6402 8.7435 8.7435 8.8205 8.8205 9.2170 9.2170 9.2523 9.2523 10.7503 10.7503 11.0904 11.0904 11.3631 11.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2171-0.2380 ( 11030 PWs) bands (ev): -61.8777 -61.8777 -61.8769 -61.8769 -33.9594 -33.9594 -33.9589 -33.9589 -33.0444 -33.0444 -33.0439 -33.0439 -32.8824 -32.8824 -32.8822 -32.8822 -1.5896 -1.5896 -1.5892 -1.5892 -0.2178 -0.2178 -0.2173 -0.2173 5.2988 5.2988 5.3041 5.3041 6.3472 6.3472 6.3522 6.3522 7.5676 7.5676 7.5994 7.5994 8.2325 8.2325 8.2611 8.2611 8.4593 8.4593 8.5126 8.5126 8.7188 8.7188 8.7643 8.7643 9.2938 9.2938 9.2967 9.2967 10.4639 10.4639 10.4704 10.4704 11.5761 11.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11052 PWs) bands (ev): -61.8775 -61.8775 -61.8761 -61.8761 -33.9630 -33.9630 -33.9623 -33.9623 -33.0503 -33.0503 -33.0495 -33.0495 -32.8843 -32.8843 -32.8840 -32.8840 -2.0156 -2.0156 -0.2810 -0.2810 0.7050 0.7050 1.0751 1.0751 4.9089 4.9089 5.4532 5.4532 5.9556 5.9556 6.4243 6.4243 6.7079 6.7079 6.8158 6.8158 7.2905 7.2905 7.8442 7.8442 7.9686 7.9686 8.3908 8.3908 8.8824 8.8824 8.9088 8.9088 8.9243 8.9243 9.1043 9.1043 9.8278 9.8278 10.2426 10.2426 10.7733 10.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9229 0.9229 0.7919 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1190 ( 11044 PWs) bands (ev): -61.8769 -61.8769 -61.8760 -61.8760 -33.9629 -33.9629 -33.9623 -33.9623 -33.0502 -33.0502 -33.0495 -33.0495 -32.8843 -32.8843 -32.8839 -32.8839 -1.8468 -1.8468 -0.7097 -0.7097 0.9216 0.9216 1.0997 1.0997 4.7955 4.7955 5.6135 5.6135 5.9726 5.9726 6.2064 6.2064 6.7583 6.7583 7.0548 7.0548 7.1662 7.1662 7.8541 7.8541 8.3362 8.3362 8.5879 8.5879 8.7069 8.7069 8.7443 8.7443 8.9611 8.9611 9.3237 9.3237 9.8802 9.8802 10.2078 10.2078 10.9944 10.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2034 0.2034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2380 ( 11062 PWs) bands (ev): -61.8775 -61.8775 -61.8766 -61.8766 -33.9629 -33.9629 -33.9625 -33.9625 -33.0502 -33.0502 -33.0497 -33.0497 -32.8843 -32.8843 -32.8841 -32.8841 -1.3714 -1.3714 -1.3698 -1.3698 1.0948 1.0948 1.0989 1.0989 4.9071 4.9071 4.9368 4.9368 6.5342 6.5342 6.5757 6.5757 7.0722 7.0722 7.1187 7.1187 7.2410 7.2410 7.2961 7.2961 8.3580 8.3580 8.3602 8.3602 8.6203 8.6203 8.6210 8.6210 9.3297 9.3297 9.3360 9.3360 10.1094 10.1094 10.1285 10.1285 11.1849 11.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1086-0.0000 ( 11041 PWs) bands (ev): -61.8772 -61.8772 -61.8757 -61.8757 -33.9630 -33.9630 -33.9622 -33.9622 -33.0502 -33.0502 -33.0495 -33.0495 -32.8843 -32.8843 -32.8838 -32.8838 -1.8795 -1.8795 -0.4503 -0.4503 0.7350 0.7350 0.9368 0.9368 5.0895 5.0895 5.2912 5.2912 5.4754 5.4754 6.4337 6.4337 7.1992 7.1992 7.2929 7.2929 7.4396 7.4396 7.9007 7.9007 7.9217 7.9217 8.1896 8.1896 8.7543 8.7543 8.8529 8.8529 8.9379 8.9379 9.1274 9.1274 9.9612 9.9612 10.5497 10.5497 11.0462 11.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.5848 0.5848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1086 0.1190 ( 11057 PWs) bands (ev): -61.8774 -61.8774 -61.8765 -61.8765 -33.9630 -33.9630 -33.9624 -33.9624 -33.0502 -33.0502 -33.0497 -33.0497 -32.8844 -32.8844 -32.8839 -32.8839 -1.7173 -1.7173 -0.7126 -0.7126 0.6552 0.6552 1.0043 1.0043 4.9317 4.9317 5.5093 5.5093 5.8871 5.8871 6.6351 6.6351 6.8022 6.8022 7.1669 7.1669 7.4654 7.4654 7.7339 7.7339 8.1026 8.1026 8.4939 8.4939 8.6975 8.6975 8.7272 8.7272 9.0362 9.0362 9.2761 9.2761 9.9762 9.9762 10.4072 10.4072 11.0532 11.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1086-0.2380 ( 11056 PWs) bands (ev): -61.8774 -61.8774 -61.8765 -61.8765 -33.9629 -33.9629 -33.9625 -33.9625 -33.0502 -33.0502 -33.0497 -33.0497 -32.8843 -32.8843 -32.8841 -32.8841 -1.2710 -1.2710 -1.2695 -1.2695 0.8253 0.8253 0.8283 0.8283 5.1562 5.1562 5.1850 5.1850 6.5678 6.5678 6.6042 6.6042 7.0355 7.0355 7.0682 7.0682 7.4486 7.4486 7.4913 7.4913 8.2533 8.2533 8.2703 8.2703 8.6553 8.6553 8.6590 8.6590 9.2395 9.2395 9.2502 9.2502 10.2123 10.2123 10.2131 10.2131 10.7950 10.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2171-0.0000 ( 11045 PWs) bands (ev): -61.8771 -61.8771 -61.8760 -61.8760 -33.9629 -33.9629 -33.9624 -33.9624 -33.0501 -33.0501 -33.0496 -33.0496 -32.8844 -32.8844 -32.8839 -32.8839 -1.4924 -1.4924 -0.9404 -0.9404 0.7891 0.7891 0.8258 0.8258 4.7012 4.7012 4.7649 4.7649 6.4272 6.4272 6.8012 6.8012 7.0870 7.0870 7.3084 7.3084 7.6594 7.6594 7.8794 7.8794 8.0730 8.0730 8.2831 8.2831 8.7555 8.7555 8.8064 8.8064 8.8889 8.8889 9.0817 9.0817 10.3568 10.3568 10.6748 10.6748 11.1400 11.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2171 0.1190 ( 11048 PWs) bands (ev): -61.8772 -61.8772 -61.8762 -61.8762 -33.9629 -33.9629 -33.9624 -33.9624 -33.0501 -33.0501 -33.0496 -33.0496 -32.8843 -32.8843 -32.8840 -32.8840 -1.3590 -1.3590 -0.9155 -0.9155 0.4698 0.4698 0.7037 0.7037 4.9593 4.9593 5.3174 5.3174 6.2818 6.2818 6.8049 6.8049 7.1074 7.1074 7.3667 7.3667 7.6883 7.6883 7.8225 7.8225 7.9752 7.9752 8.2651 8.2651 8.6632 8.6632 8.7375 8.7375 9.0544 9.0544 9.1268 9.1268 10.1717 10.1717 10.4992 10.4992 10.8746 10.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2171-0.2380 ( 11038 PWs) bands (ev): -61.8768 -61.8768 -61.8760 -61.8760 -33.9628 -33.9628 -33.9624 -33.9624 -33.0500 -33.0500 -33.0496 -33.0496 -32.8842 -32.8842 -32.8840 -32.8840 -1.0562 -1.0562 -1.0554 -1.0554 0.3778 0.3778 0.3790 0.3790 5.6368 5.6368 5.6615 5.6615 6.2202 6.2202 6.2449 6.2449 7.4117 7.4117 7.4362 7.4362 7.7527 7.7527 7.7713 7.7713 8.1618 8.1618 8.1699 8.1699 8.5160 8.5160 8.5227 8.5227 9.1932 9.1932 9.1968 9.1968 10.0718 10.0718 10.0731 10.0731 10.8404 10.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 11060 PWs) bands (ev): -61.8769 -61.8769 -61.8750 -61.8750 -33.9666 -33.9666 -33.9659 -33.9659 -33.0562 -33.0562 -33.0556 -33.0556 -32.8858 -32.8858 -32.8852 -32.8852 -1.0649 -1.0649 0.2192 0.2192 1.4604 1.4604 1.7172 1.7172 4.5985 4.5985 5.6997 5.6997 5.8743 5.8743 5.9091 5.9091 6.4157 6.4157 6.4750 6.4750 7.1067 7.1067 7.4433 7.4433 7.5789 7.5789 7.8223 7.8223 8.5675 8.5675 8.6846 8.6846 8.8955 8.8955 9.1777 9.1777 9.9931 9.9931 10.1335 10.1335 10.7060 10.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1190 ( 11051 PWs) bands (ev): -61.8768 -61.8768 -61.8745 -61.8745 -33.9665 -33.9665 -33.9658 -33.9658 -33.0561 -33.0561 -33.0555 -33.0555 -32.8857 -32.8857 -32.8853 -32.8853 -0.9121 -0.9121 -0.0081 -0.0081 1.4837 1.4837 1.6944 1.6944 4.6762 4.6762 5.2197 5.2197 5.6498 5.6498 6.4525 6.4525 6.5399 6.5399 6.7629 6.7629 6.8691 6.8691 7.4524 7.4524 7.6246 7.6246 8.2165 8.2165 8.5513 8.5513 8.5594 8.5594 8.7970 8.7970 9.2126 9.2126 10.0068 10.0068 10.1342 10.1342 10.6190 10.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2380 ( 11026 PWs) bands (ev): -61.8752 -61.8752 -61.8743 -61.8743 -33.9662 -33.9662 -33.9658 -33.9658 -33.0559 -33.0559 -33.0554 -33.0554 -32.8855 -32.8855 -32.8852 -32.8852 -0.5013 -0.5013 -0.4982 -0.4982 1.5933 1.5933 1.6049 1.6049 4.7304 4.7304 4.8599 4.8599 5.8598 5.8598 6.0788 6.0788 6.8601 6.8601 6.9990 6.9990 7.1896 7.1896 7.2948 7.2948 7.9416 7.9416 7.9746 7.9746 8.5381 8.5381 8.5622 8.5622 9.0717 9.0717 9.0768 9.0768 10.1262 10.1262 10.1316 10.1316 10.3678 10.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086-0.0000 ( 11053 PWs) bands (ev): -61.8762 -61.8762 -61.8753 -61.8753 -33.9664 -33.9664 -33.9659 -33.9659 -33.0561 -33.0561 -33.0555 -33.0555 -32.8856 -32.8856 -32.8853 -32.8853 -0.9553 -0.9553 0.0936 0.0936 1.4792 1.4792 1.6565 1.6565 4.7533 4.7533 5.3360 5.3360 5.7432 5.7432 6.0878 6.0878 6.3096 6.3096 6.8119 6.8119 7.1518 7.1518 7.3489 7.3489 7.4731 7.4731 7.6274 7.6274 8.6272 8.6272 8.6674 8.6674 8.9153 8.9153 9.1668 9.1668 10.0859 10.0859 10.2655 10.2655 10.8462 10.8462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8812 0.8812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086 0.1190 ( 11042 PWs) bands (ev): -61.8758 -61.8758 -61.8749 -61.8749 -33.9663 -33.9663 -33.9659 -33.9659 -33.0560 -33.0560 -33.0555 -33.0555 -32.8856 -32.8856 -32.8853 -32.8853 -0.8111 -0.8111 -0.0448 -0.0448 1.3960 1.3960 1.6275 1.6275 4.6692 4.6692 5.2767 5.2767 5.7188 5.7188 5.9844 5.9844 6.5372 6.5372 6.9535 6.9535 7.1883 7.1883 7.3672 7.3672 7.4604 7.4604 8.1820 8.1820 8.5629 8.5629 8.6725 8.6725 8.8191 8.8191 9.2005 9.2005 10.0508 10.0508 10.2635 10.2635 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1086-0.2380 ( 11056 PWs) bands (ev): -61.8763 -61.8763 -61.8754 -61.8754 -33.9664 -33.9664 -33.9660 -33.9660 -33.0561 -33.0561 -33.0556 -33.0556 -32.8856 -32.8856 -32.8854 -32.8854 -0.4371 -0.4371 -0.4343 -0.4343 1.4664 1.4664 1.4750 1.4750 4.7633 4.7633 4.8399 4.8399 5.9166 5.9166 5.9887 5.9887 6.8373 6.8373 6.8399 6.8399 7.2278 7.2278 7.3141 7.3141 8.0772 8.0772 8.1387 8.1387 8.5497 8.5497 8.5608 8.5608 9.0877 9.0877 9.0937 9.0937 10.0936 10.0936 10.1089 10.1089 10.5609 10.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2171-0.0000 ( 11064 PWs) bands (ev): -61.8768 -61.8768 -61.8754 -61.8754 -33.9665 -33.9665 -33.9660 -33.9660 -33.0561 -33.0561 -33.0556 -33.0556 -32.8858 -32.8858 -32.8853 -32.8853 -0.6526 -0.6526 -0.2473 -0.2473 1.5195 1.5195 1.5707 1.5707 5.0272 5.0272 5.1898 5.1898 5.6393 5.6393 6.0098 6.0098 6.2511 6.2511 6.3847 6.3847 7.0788 7.0788 7.1867 7.1867 7.7085 7.7085 7.9702 7.9702 8.6234 8.6234 8.7457 8.7457 8.9595 8.9595 9.0730 9.0730 10.3174 10.3174 10.3713 10.3713 10.9048 10.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2232 0.2232 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2171 0.1190 ( 11063 PWs) bands (ev): -61.8766 -61.8766 -61.8756 -61.8756 -33.9664 -33.9664 -33.9660 -33.9660 -33.0560 -33.0560 -33.0556 -33.0556 -32.8858 -32.8858 -32.8854 -32.8854 -0.5421 -0.5421 -0.2265 -0.2265 1.3345 1.3345 1.4595 1.4595 4.8053 4.8053 5.1631 5.1631 5.6998 5.6998 5.9688 5.9688 6.3033 6.3033 6.8189 6.8189 7.2272 7.2272 7.3425 7.3425 7.7473 7.7473 7.9928 7.9928 8.6768 8.6768 8.8124 8.8124 8.9430 8.9430 9.1361 9.1361 10.1639 10.1639 10.2819 10.2819 10.9351 10.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4907 0.4907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2171-0.2380 ( 11092 PWs) bands (ev): -61.8776 -61.8776 -61.8767 -61.8767 -33.9666 -33.9666 -33.9661 -33.9661 -33.0562 -33.0562 -33.0558 -33.0558 -32.8859 -32.8859 -32.8857 -32.8857 -0.3144 -0.3144 -0.3130 -0.3130 1.2456 1.2456 1.2487 1.2487 4.9401 4.9401 4.9575 4.9575 5.5926 5.5926 5.6023 5.6023 7.0313 7.0313 7.0682 7.0682 7.2853 7.2853 7.3206 7.3206 8.0853 8.0853 8.1103 8.1103 8.6533 8.6533 8.6595 8.6595 9.1061 9.1061 9.1082 9.1082 10.0255 10.0255 10.0335 10.0335 10.9676 10.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11074 PWs) bands (ev): -61.8765 -61.8765 -61.8756 -61.8756 -33.9680 -33.9680 -33.9676 -33.9676 -33.0587 -33.0587 -33.0583 -33.0583 -32.8861 -32.8861 -32.8860 -32.8860 -0.0573 -0.0573 -0.0572 -0.0572 2.0023 2.0023 2.0023 2.0023 4.4419 4.4419 4.4419 4.4419 5.6571 5.6571 5.6571 5.6571 6.9517 6.9517 6.9518 6.9518 7.2241 7.2241 7.2241 7.2241 7.3726 7.3726 7.3726 7.3726 8.5244 8.5244 8.5245 8.5245 9.1164 9.1164 9.1165 9.1165 10.2110 10.2110 10.2111 10.2111 10.7968 10.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1190 ( 11038 PWs) bands (ev): -61.8752 -61.8752 -61.8743 -61.8743 -33.9678 -33.9678 -33.9674 -33.9674 -33.0585 -33.0585 -33.0580 -33.0580 -32.8859 -32.8859 -32.8857 -32.8857 0.0123 0.0123 0.0163 0.0163 1.8447 1.8447 1.8616 1.8616 4.2681 4.2681 4.3356 4.3356 5.8882 5.8882 5.9897 5.9897 6.7796 6.7796 6.9768 6.9768 7.0744 7.0744 7.0846 7.0846 7.8117 7.8117 7.8234 7.8234 8.4277 8.4277 8.4497 8.4497 8.9697 8.9697 8.9848 8.9848 10.2101 10.2101 10.2106 10.2106 10.5243 10.5243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1199 0.1199 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2380 ( 11048 PWs) bands (ev): -61.8755 -61.8755 -61.8746 -61.8746 -33.9678 -33.9678 -33.9674 -33.9674 -33.0585 -33.0585 -33.0581 -33.0581 -32.8860 -32.8860 -32.8858 -32.8858 0.0940 0.0940 0.0999 0.0999 1.6830 1.6830 1.7043 1.7043 4.1664 4.1664 4.2628 4.2628 6.2084 6.2084 6.3508 6.3508 6.5496 6.5496 6.6675 6.6675 6.9717 6.9717 7.0841 7.0841 8.2384 8.2384 8.2510 8.2510 8.6553 8.6553 8.6636 8.6636 8.6749 8.6749 8.7250 8.7250 10.0998 10.0998 10.1321 10.1321 10.2323 10.2323 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 k =-0.5000 0.1086 0.0000 ( 11056 PWs) bands (ev): -61.8759 -61.8759 -61.8750 -61.8750 -33.9679 -33.9679 -33.9674 -33.9674 -33.0585 -33.0585 -33.0581 -33.0581 -32.8861 -32.8861 -32.8859 -32.8859 -0.0326 -0.0326 -0.0291 -0.0291 1.9698 1.9698 1.9723 1.9723 4.5356 4.5356 4.5838 4.5838 5.4525 5.4525 5.4837 5.4837 6.7378 6.7378 6.7802 6.7802 7.0236 7.0236 7.0606 7.0606 7.6280 7.6280 7.7256 7.7256 8.4630 8.4630 8.4836 8.4836 9.0919 9.0919 9.1032 9.1032 10.2615 10.2615 10.2625 10.2625 10.7914 10.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1086 0.1190 ( 11064 PWs) bands (ev): -61.8761 -61.8761 -61.8752 -61.8752 -33.9679 -33.9679 -33.9675 -33.9675 -33.0586 -33.0586 -33.0581 -33.0581 -32.8862 -32.8862 -32.8859 -32.8859 0.0272 0.0272 0.0423 0.0423 1.8171 1.8171 1.9115 1.9115 4.1330 4.1330 4.5436 4.5436 5.4632 5.4632 5.7789 5.7789 6.5925 6.5925 6.6924 6.6924 7.3734 7.3734 7.4946 7.4946 7.5957 7.5957 7.8850 7.8850 8.4926 8.4926 8.5517 8.5517 8.9675 8.9675 9.0893 9.0893 10.1823 10.1823 10.2782 10.2782 10.6205 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1372 0.1372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1086-0.2380 ( 11040 PWs) bands (ev): -61.8753 -61.8753 -61.8744 -61.8744 -33.9678 -33.9678 -33.9674 -33.9674 -33.0584 -33.0584 -33.0580 -33.0580 -32.8860 -32.8860 -32.8858 -32.8858 0.1066 0.1066 0.1114 0.1114 1.7326 1.7326 1.7503 1.7503 4.1420 4.1420 4.2097 4.2097 5.6419 5.6419 5.6484 5.6484 6.7502 6.7502 6.9575 6.9575 7.1567 7.1567 7.2242 7.2242 8.3151 8.3151 8.4002 8.4002 8.6782 8.6782 8.7072 8.7072 8.7297 8.7297 8.7490 8.7490 10.1559 10.1559 10.1829 10.1829 10.5994 10.5994 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 k =-0.5000 0.2171 0.0000 ( 11048 PWs) bands (ev): -61.8755 -61.8755 -61.8747 -61.8747 -33.9678 -33.9678 -33.9674 -33.9674 -33.0585 -33.0585 -33.0580 -33.0580 -32.8861 -32.8861 -32.8858 -32.8858 0.0111 0.0111 0.0168 0.0168 1.9171 1.9171 1.9212 1.9212 4.7510 4.7510 4.8336 4.8336 5.1822 5.1822 5.2053 5.2053 6.4925 6.4925 6.6135 6.6135 6.9805 6.9805 7.0335 7.0335 7.3656 7.3656 7.5240 7.5240 8.6307 8.6307 8.6541 8.6541 9.0602 9.0602 9.0735 9.0735 10.3618 10.3618 10.3999 10.3999 10.8198 10.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2171 0.1190 ( 11082 PWs) bands (ev): -61.8767 -61.8767 -61.8759 -61.8759 -33.9680 -33.9680 -33.9676 -33.9676 -33.0586 -33.0586 -33.0582 -33.0582 -32.8863 -32.8863 -32.8861 -32.8861 0.0637 0.0637 0.0741 0.0741 1.8468 1.8468 1.9052 1.9052 4.2985 4.2985 4.6402 4.6402 4.9415 4.9415 5.1279 5.1279 6.7706 6.7706 6.9659 6.9659 7.2982 7.2982 7.3707 7.3707 7.4969 7.4969 7.6867 7.6867 8.6933 8.6933 8.7333 8.7333 9.0352 9.0352 9.1541 9.1541 10.2765 10.2765 10.3380 10.3380 10.9071 10.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2171-0.2380 ( 11068 PWs) bands (ev): -61.8762 -61.8762 -61.8754 -61.8754 -33.9679 -33.9679 -33.9675 -33.9675 -33.0586 -33.0586 -33.0581 -33.0581 -32.8862 -32.8862 -32.8860 -32.8860 0.1284 0.1284 0.1302 0.1302 1.8165 1.8165 1.8235 1.8235 4.2357 4.2357 4.2576 4.2576 4.8728 4.8728 4.8778 4.8778 7.0605 7.0605 7.1688 7.1688 7.3015 7.3015 7.3464 7.3464 8.1918 8.1918 8.2172 8.2172 8.7408 8.7408 8.7422 8.7422 9.0744 9.0744 9.0806 9.0806 10.1839 10.1839 10.1955 10.1955 11.2264 11.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1086-0.1190 ( 11053 PWs) bands (ev): -61.8799 -61.8799 -61.8770 -61.8770 -33.9584 -33.9584 -33.9574 -33.9574 -33.0425 -33.0425 -33.0416 -33.0416 -32.8819 -32.8819 -32.8812 -32.8812 -2.5225 -2.5225 -1.4223 -1.4223 -0.0660 -0.0660 0.3296 0.3296 4.2402 4.2402 4.7790 4.7790 5.5291 5.5291 6.4070 6.4070 7.0693 7.0693 7.6693 7.6693 8.4278 8.4278 8.4656 8.4656 8.7490 8.7490 8.8053 8.8053 8.9162 8.9162 9.1180 9.1180 9.2498 9.2498 9.3404 9.3404 11.0225 11.0225 11.3086 11.3086 11.6415 11.6415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8734 0.8734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171-0.1190 ( 11059 PWs) bands (ev): -61.8792 -61.8792 -61.8782 -61.8782 -33.9582 -33.9582 -33.9577 -33.9577 -33.0423 -33.0423 -33.0419 -33.0419 -32.8818 -32.8818 -32.8815 -32.8815 -2.1196 -2.1196 -1.6099 -1.6099 -0.3343 -0.3343 -0.0429 -0.0429 4.2555 4.2555 4.7120 4.7120 6.1340 6.1340 7.1168 7.1168 7.4342 7.4342 7.8615 7.8615 8.0988 8.0988 8.5507 8.5507 8.6572 8.6572 8.7020 8.7020 8.7378 8.7378 8.7786 8.7786 9.2844 9.2844 9.3345 9.3345 10.8281 10.8281 11.1431 11.1431 12.3215 12.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1086-0.1190 ( 11036 PWs) bands (ev): -61.8782 -61.8782 -61.8766 -61.8766 -33.9596 -33.9596 -33.9588 -33.9588 -33.0446 -33.0446 -33.0439 -33.0439 -32.8826 -32.8826 -32.8820 -32.8820 -2.3168 -2.3168 -1.2362 -1.2362 0.1211 0.1211 0.5075 0.5075 4.4272 4.4272 4.9812 4.9812 5.6726 5.6726 6.5131 6.5131 7.1199 7.1199 7.6648 7.6648 8.1834 8.1834 8.4245 8.4245 8.5603 8.5603 8.7264 8.7264 8.8494 8.8494 8.9400 8.9400 9.2463 9.2463 9.3145 9.3145 10.5258 10.5258 11.1063 11.1063 11.4105 11.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.5461 0.5461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2171-0.1190 ( 11049 PWs) bands (ev): -61.8785 -61.8785 -61.8774 -61.8774 -33.9595 -33.9595 -33.9590 -33.9590 -33.0445 -33.0445 -33.0440 -33.0440 -32.8826 -32.8826 -32.8822 -32.8822 -1.9237 -1.9237 -1.4288 -1.4288 -0.1276 -0.1276 0.1508 0.1508 4.4494 4.4494 4.8904 4.8904 6.2233 6.2233 7.1099 7.1099 7.5138 7.5138 7.7385 7.7385 8.1080 8.1080 8.3784 8.3784 8.4869 8.4869 8.6402 8.6402 8.7435 8.7435 8.8205 8.8205 9.2171 9.2171 9.2522 9.2522 10.7502 10.7502 11.0904 11.0904 11.3631 11.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1086-0.1190 ( 11057 PWs) bands (ev): -61.8774 -61.8774 -61.8765 -61.8765 -33.9630 -33.9630 -33.9624 -33.9624 -33.0503 -33.0503 -33.0497 -33.0497 -32.8844 -32.8844 -32.8839 -32.8839 -1.7173 -1.7173 -0.7126 -0.7126 0.6553 0.6553 1.0043 1.0043 4.9317 4.9317 5.5093 5.5093 5.8871 5.8871 6.6351 6.6351 6.8021 6.8021 7.1669 7.1669 7.4654 7.4654 7.7339 7.7339 8.1026 8.1026 8.4939 8.4939 8.6975 8.6975 8.7271 8.7271 9.0361 9.0361 9.2761 9.2761 9.9762 9.9762 10.4072 10.4072 11.0532 11.0532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2171-0.1190 ( 11048 PWs) bands (ev): -61.8772 -61.8772 -61.8762 -61.8762 -33.9629 -33.9629 -33.9624 -33.9624 -33.0501 -33.0501 -33.0496 -33.0496 -32.8843 -32.8843 -32.8840 -32.8840 -1.3590 -1.3590 -0.9155 -0.9155 0.4699 0.4699 0.7037 0.7037 4.9593 4.9593 5.3174 5.3174 6.2818 6.2818 6.8049 6.8049 7.1073 7.1073 7.3666 7.3666 7.6883 7.6883 7.8224 7.8224 7.9752 7.9752 8.2651 8.2651 8.6633 8.6633 8.7375 8.7375 9.0543 9.0543 9.1269 9.1269 10.1716 10.1716 10.4993 10.4993 10.8747 10.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1086-0.1190 ( 11042 PWs) bands (ev): -61.8758 -61.8758 -61.8749 -61.8749 -33.9663 -33.9663 -33.9659 -33.9659 -33.0560 -33.0560 -33.0555 -33.0555 -32.8855 -32.8855 -32.8853 -32.8853 -0.8111 -0.8111 -0.0448 -0.0448 1.3960 1.3960 1.6275 1.6275 4.6691 4.6691 5.2767 5.2767 5.7189 5.7189 5.9844 5.9844 6.5371 6.5371 6.9535 6.9535 7.1883 7.1883 7.3672 7.3672 7.4604 7.4604 8.1821 8.1821 8.5629 8.5629 8.6724 8.6724 8.8191 8.8191 9.2005 9.2005 10.0507 10.0507 10.2635 10.2635 10.6543 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2171-0.1190 ( 11063 PWs) bands (ev): -61.8766 -61.8766 -61.8756 -61.8756 -33.9664 -33.9664 -33.9660 -33.9660 -33.0561 -33.0561 -33.0555 -33.0555 -32.8858 -32.8858 -32.8855 -32.8855 -0.5421 -0.5421 -0.2265 -0.2265 1.3345 1.3345 1.4595 1.4595 4.8052 4.8052 5.1631 5.1631 5.6998 5.6998 5.9688 5.9688 6.3033 6.3033 6.8189 6.8189 7.2272 7.2272 7.3425 7.3425 7.7474 7.7474 7.9928 7.9928 8.6768 8.6768 8.8123 8.8123 8.9430 8.9430 9.1362 9.1362 10.1638 10.1638 10.2820 10.2820 10.9351 10.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4915 0.4915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1086-0.1190 ( 11064 PWs) bands (ev): -61.8761 -61.8761 -61.8752 -61.8752 -33.9679 -33.9679 -33.9675 -33.9675 -33.0586 -33.0586 -33.0581 -33.0581 -32.8861 -32.8861 -32.8859 -32.8859 0.0273 0.0273 0.0423 0.0423 1.8170 1.8170 1.9115 1.9115 4.1330 4.1330 4.5436 4.5436 5.4632 5.4632 5.7788 5.7788 6.5925 6.5925 6.6923 6.6923 7.3734 7.3734 7.4947 7.4947 7.5957 7.5957 7.8850 7.8850 8.4926 8.4926 8.5516 8.5516 8.9675 8.9675 9.0894 9.0894 10.1822 10.1822 10.2783 10.2783 10.6205 10.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1378 0.1378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2171-0.1190 ( 11082 PWs) bands (ev): -61.8767 -61.8767 -61.8759 -61.8759 -33.9680 -33.9680 -33.9676 -33.9676 -33.0587 -33.0587 -33.0582 -33.0582 -32.8863 -32.8863 -32.8861 -32.8861 0.0638 0.0638 0.0740 0.0740 1.8467 1.8467 1.9052 1.9052 4.2985 4.2985 4.6402 4.6402 4.9415 4.9415 5.1279 5.1279 6.7706 6.7706 6.9659 6.9659 7.2982 7.2982 7.3707 7.3707 7.4968 7.4968 7.6868 7.6868 8.6932 8.6932 8.7333 8.7333 9.0351 9.0351 9.1542 9.1542 10.2764 10.2764 10.3381 10.3381 10.9071 10.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9425 ev ! total energy = -422.10016067 Ry Harris-Foulkes estimate = -422.10016067 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.47029857 Ry hartree contribution = 140.07374883 Ry xc contribution = -88.56966028 Ry ewald contribution = -227.13347859 Ry smearing contrib. (-TS) = -0.00047206 Ry convergence has been achieved in 14 iterations Writing output data file CrSb2.save init_run : 4.51s CPU 4.73s WALL ( 1 calls) electrons : 198.18s CPU 201.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.38s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 172.12s CPU 175.38s WALL ( 14 calls) sum_band : 24.76s CPU 25.02s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.07s WALL ( 15 calls) newd : 1.21s CPU 1.22s WALL ( 15 calls) mix_rho : 0.08s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.95s WALL ( 1595 calls) cegterg : 158.02s CPU 159.45s WALL ( 770 calls) Called by sum_band: sum_band:bec : 3.45s CPU 3.41s WALL ( 770 calls) addusdens : 0.49s CPU 0.50s WALL ( 14 calls) Called by *egterg: h_psi : 111.42s CPU 112.44s WALL ( 3397 calls) s_psi : 6.65s CPU 6.64s WALL ( 3397 calls) g_psi : 0.33s CPU 0.31s WALL ( 2572 calls) cdiaghg : 23.10s CPU 23.40s WALL ( 3342 calls) cegterg:over : 6.50s CPU 6.38s WALL ( 2572 calls) cegterg:upda : 6.08s CPU 6.32s WALL ( 2572 calls) cegterg:last : 1.75s CPU 1.79s WALL ( 771 calls) cdiaghg:chol : 1.36s CPU 1.39s WALL ( 3342 calls) cdiaghg:inve : 0.78s CPU 0.87s WALL ( 3342 calls) cdiaghg:para : 1.38s CPU 1.46s WALL ( 6684 calls) Called by h_psi: h_psi:vloc : 94.99s CPU 95.99s WALL ( 3397 calls) h_psi:vnl : 15.94s CPU 15.94s WALL ( 3397 calls) add_vuspsi : 8.54s CPU 8.51s WALL ( 3397 calls) General routines calbec : 9.85s CPU 9.92s WALL ( 4167 calls) fft : 0.11s CPU 0.10s WALL ( 281 calls) fftw : 105.46s CPU 106.71s WALL ( 595828 calls) Parallel routines fft_scatter : 35.76s CPU 36.23s WALL ( 596109 calls) PWSCF : 3m28.97s CPU 3m36.02s WALL This run was terminated on: 17:38:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=