Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:19 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 91 91 25 3707 3707 527 Max 92 92 26 3714 3714 530 Sum 3307 3307 913 133591 133591 19039 bravais-lattice index = 14 lattice parameter (alat) = 10.8168 a.u. unit-cell volume = 946.4921 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.816792 celldm(2)= 1.000000 celldm(3)= 0.863557 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.863557 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.158001 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 1.00) Sc 11.00 44.95590 Sc( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( 1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2316002), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4632005), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2316002), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4632005), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2316002), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4632005), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2316002), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4632005), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2316002), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4632005), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2309401 0.2316002), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4632005), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2316002), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4632005), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 133591 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.78 Mb ( 942, 124) NL pseudopotentials 1.88 Mb ( 471, 262) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3714) G-vector shells 0.01 Mb ( 1674) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.13 Mb ( 942, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.99 Mb ( 262, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.99013, renormalised to 104.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs total energy = -789.20777863 Ry Harris-Foulkes estimate = -792.28491216 Ry estimated scf accuracy < 4.01874817 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 5.2 total cpu time spent up to now is 44.6 secs total energy = -787.40657571 Ry Harris-Foulkes estimate = -794.38884974 Ry estimated scf accuracy < 20.39015273 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.2 total cpu time spent up to now is 62.7 secs total energy = -791.44065795 Ry Harris-Foulkes estimate = -791.61681905 Ry estimated scf accuracy < 0.53879969 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.8 total cpu time spent up to now is 75.2 secs total energy = -791.43273285 Ry Harris-Foulkes estimate = -791.47878647 Ry estimated scf accuracy < 0.17611125 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.8 total cpu time spent up to now is 90.4 secs total energy = -791.44469091 Ry Harris-Foulkes estimate = -791.45888322 Ry estimated scf accuracy < 0.03897950 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 6.1 total cpu time spent up to now is 109.1 secs total energy = -791.45517325 Ry Harris-Foulkes estimate = -791.45783803 Ry estimated scf accuracy < 0.00673719 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 6.9 total cpu time spent up to now is 127.2 secs total energy = -791.45636160 Ry Harris-Foulkes estimate = -791.45708179 Ry estimated scf accuracy < 0.00168074 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 4.5 total cpu time spent up to now is 143.6 secs total energy = -791.45675350 Ry Harris-Foulkes estimate = -791.45689893 Ry estimated scf accuracy < 0.00048127 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 3.7 total cpu time spent up to now is 158.2 secs total energy = -791.45680106 Ry Harris-Foulkes estimate = -791.45683931 Ry estimated scf accuracy < 0.00008671 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 4.3 total cpu time spent up to now is 174.3 secs total energy = -791.45684064 Ry Harris-Foulkes estimate = -791.45684763 Ry estimated scf accuracy < 0.00002081 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.4 total cpu time spent up to now is 188.3 secs total energy = -791.45684138 Ry Harris-Foulkes estimate = -791.45684381 Ry estimated scf accuracy < 0.00000781 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-09, avg # of iterations = 3.7 total cpu time spent up to now is 202.8 secs total energy = -791.45684335 Ry Harris-Foulkes estimate = -791.45684359 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 5.4 total cpu time spent up to now is 220.2 secs total energy = -791.45684364 Ry Harris-Foulkes estimate = -791.45684367 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 5.2 total cpu time spent up to now is 234.4 secs total energy = -791.45684365 Ry Harris-Foulkes estimate = -791.45684366 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 4.5 total cpu time spent up to now is 250.8 secs total energy = -791.45684366 Ry Harris-Foulkes estimate = -791.45684366 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.1 total cpu time spent up to now is 261.9 secs total energy = -791.45684365 Ry Harris-Foulkes estimate = -791.45684366 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 4.1 total cpu time spent up to now is 278.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16681 PWs) bands (ev): -50.1135 -50.1135 -49.8578 -49.8578 -49.8578 -49.8578 -38.1678 -38.1678 -32.2518 -32.2518 -26.2284 -26.2284 -26.2176 -26.2176 -25.7976 -25.7976 -24.1927 -24.1927 -23.8563 -23.8563 -23.5858 -23.5858 -23.3343 -23.3343 -23.0852 -23.0852 -22.8043 -22.8043 -17.1481 -17.1481 -16.6679 -16.6679 -16.6116 -16.6116 -8.2630 -8.2630 -7.9549 -7.9549 -7.6377 -7.6377 -7.6211 -7.6211 -6.2978 -6.2978 -6.2872 -6.2872 -6.2118 -6.2118 -5.3289 -5.3289 3.8530 3.8530 4.2565 4.2565 4.3450 4.3450 4.3460 4.3460 4.9137 4.9137 4.9280 4.9280 5.3508 5.3508 5.7427 5.7427 5.7735 5.7735 5.7858 5.7858 6.9854 6.9854 7.0002 7.0002 7.0937 7.0937 7.4411 7.4411 7.4547 7.4547 8.0955 8.0955 8.1317 8.1317 8.3103 8.3103 8.4256 8.4256 8.5153 8.5153 8.5186 8.5186 9.2494 9.2494 9.4531 9.4531 9.4825 9.4825 11.0310 11.0310 11.3170 11.3170 11.3384 11.3384 13.2214 13.2214 13.2221 13.2221 13.2975 13.2975 14.4232 14.4232 14.4524 14.4524 14.9190 14.9190 14.9760 14.9760 15.0616 15.0616 15.2427 15.2427 15.9480 15.9500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2316 ( 16716 PWs) bands (ev): -50.1135 -50.1135 -49.8578 -49.8578 -49.8578 -49.8578 -38.1678 -38.1678 -32.2518 -32.2518 -26.2285 -26.2285 -26.2176 -26.2176 -25.7977 -25.7977 -24.1927 -24.1927 -23.8564 -23.8564 -23.5860 -23.5859 -23.3345 -23.3345 -23.0853 -23.0853 -22.8044 -22.8043 -17.1492 -17.1492 -16.6686 -16.6686 -16.6141 -16.6141 -8.2103 -8.2103 -7.9536 -7.9536 -7.6173 -7.6169 -7.6008 -7.6008 -6.3338 -6.3338 -6.3248 -6.3245 -6.2544 -6.2544 -5.3358 -5.3358 3.8599 3.8599 4.3565 4.3565 4.3579 4.3591 4.4772 4.4772 5.0160 5.0225 5.0351 5.0351 5.3333 5.3333 5.7075 5.7075 5.7850 5.7870 5.7978 5.7978 6.8052 6.8052 6.8082 6.8185 6.9607 6.9607 7.4465 7.4558 7.4726 7.4726 7.9856 7.9987 8.0289 8.0289 8.3341 8.3341 8.4565 8.4565 8.6568 8.6568 8.6637 8.6693 8.9963 8.9963 9.4408 9.4408 9.4689 9.4737 11.0517 11.0517 11.3626 11.3645 11.3843 11.3843 13.2468 13.2497 13.2564 13.2564 13.5146 13.5146 14.4429 14.4544 14.4695 14.4695 14.9204 14.9204 14.9788 14.9788 15.0497 15.0609 15.1106 15.1106 16.0821 16.0825 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4632 ( 16734 PWs) bands (ev): -50.1136 -50.1136 -49.8578 -49.8578 -49.8578 -49.8578 -38.1677 -38.1677 -32.2518 -32.2518 -26.2286 -26.2286 -26.2176 -26.2175 -25.7978 -25.7978 -24.1927 -24.1927 -23.8565 -23.8565 -23.5862 -23.5862 -23.3347 -23.3347 -23.0855 -23.0855 -22.8044 -22.8044 -17.1510 -17.1510 -16.6696 -16.6696 -16.6181 -16.6181 -8.1211 -8.1211 -7.9466 -7.9466 -7.5822 -7.5819 -7.5661 -7.5661 -6.4322 -6.4322 -6.3699 -6.3697 -6.3124 -6.3124 -5.3448 -5.3448 3.8845 3.8845 4.3769 4.3769 4.3799 4.3808 4.9130 4.9130 5.2168 5.2227 5.2385 5.2385 5.3059 5.3059 5.6559 5.6559 5.8093 5.8112 5.8204 5.8204 6.5534 6.5559 6.5559 6.5643 6.7000 6.7000 7.3643 7.3664 7.4060 7.4060 7.8609 7.8674 7.8803 7.8803 8.0333 8.0333 8.5029 8.5029 8.9317 8.9317 8.9420 8.9432 8.9432 8.9487 9.3743 9.3743 9.4055 9.4116 11.0914 11.0914 11.4300 11.4311 11.4502 11.4502 13.2788 13.2807 13.2886 13.2886 13.8962 13.8962 14.4810 14.4887 14.4903 14.4903 14.7693 14.7693 14.9286 14.9286 15.0089 15.0089 15.0628 15.0697 16.3437 16.3439 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 16694 PWs) bands (ev): -50.1097 -50.1097 -49.8618 -49.8618 -49.8578 -49.8578 -38.1678 -38.1678 -32.2518 -32.2518 -26.2184 -26.2179 -26.2028 -26.1993 -25.8052 -25.8021 -24.1758 -24.1740 -23.8513 -23.8438 -23.5884 -23.5881 -23.3519 -23.3508 -23.1041 -23.0959 -22.8362 -22.8358 -17.1488 -17.1487 -16.6686 -16.6686 -16.6124 -16.6123 -8.1422 -8.1241 -7.9244 -7.9185 -7.6155 -7.6044 -7.5422 -7.5395 -6.4271 -6.4149 -6.3683 -6.3661 -6.2812 -6.2671 -5.3656 -5.3655 4.0304 4.0350 4.4380 4.4383 4.5347 4.5409 4.5564 4.5579 4.8726 4.8731 4.9010 4.9028 5.3617 5.3713 5.5676 5.5703 5.8033 5.8034 5.8661 5.8746 6.6758 6.6818 6.8806 6.8938 6.9297 6.9430 7.4988 7.5126 7.5616 7.6022 7.7917 7.8163 7.8304 7.8343 8.3934 8.4089 8.4593 8.4737 8.6296 8.6320 8.6486 8.6585 9.0165 9.0277 9.3157 9.3294 9.3533 9.3580 11.1051 11.1132 11.4773 11.4785 11.5092 11.5140 13.1443 13.1555 13.2444 13.2521 13.4797 13.5260 14.4049 14.4083 14.4468 14.4498 14.7551 14.7642 14.8324 14.8386 15.0028 15.0040 15.1602 15.1752 15.9646 15.9760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2316 ( 16722 PWs) bands (ev): -50.1097 -50.1097 -49.8618 -49.8618 -49.8578 -49.8578 -38.1678 -38.1678 -32.2518 -32.2518 -26.2184 -26.2179 -26.2028 -26.1994 -25.8053 -25.8022 -24.1758 -24.1741 -23.8514 -23.8439 -23.5885 -23.5883 -23.3521 -23.3510 -23.1042 -23.0960 -22.8363 -22.8358 -17.1494 -17.1494 -16.6689 -16.6688 -16.6142 -16.6142 -8.1035 -8.0840 -7.9200 -7.9120 -7.5997 -7.5905 -7.5450 -7.5420 -6.4358 -6.4162 -6.3795 -6.3785 -6.3321 -6.3126 -5.3727 -5.3727 4.0417 4.0461 4.5121 4.5135 4.5479 4.5538 4.6224 4.6261 4.8756 4.8794 4.9228 4.9238 5.3776 5.3864 5.6025 5.6025 5.8134 5.8138 5.9241 5.9365 6.6689 6.6857 6.6956 6.7001 6.9470 6.9515 7.3493 7.3793 7.5393 7.5785 7.7248 7.7379 7.8676 7.9004 8.3631 8.3751 8.4365 8.4418 8.7158 8.7176 8.7636 8.7681 9.0292 9.0464 9.2130 9.2452 9.3121 9.3196 11.0871 11.0966 11.4499 11.4562 11.5448 11.5492 13.2300 13.2383 13.2466 13.2578 13.6340 13.6689 14.3215 14.3241 14.5003 14.5033 14.7333 14.7339 14.7938 14.7946 15.0398 15.0500 15.0641 15.0735 16.0349 16.0385 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4632 ( 16733 PWs) bands (ev): -50.1097 -50.1097 -49.8618 -49.8618 -49.8578 -49.8578 -38.1677 -38.1677 -32.2518 -32.2518 -26.2185 -26.2179 -26.2028 -26.1994 -25.8054 -25.8024 -24.1758 -24.1741 -23.8515 -23.8440 -23.5887 -23.5886 -23.3523 -23.3513 -23.1045 -23.0963 -22.8363 -22.8359 -17.1505 -17.1504 -16.6692 -16.6692 -16.6173 -16.6171 -8.0519 -8.0306 -7.8983 -7.8873 -7.5973 -7.5892 -7.5153 -7.5138 -6.4984 -6.4841 -6.4120 -6.4105 -6.3524 -6.3391 -5.3825 -5.3822 4.0710 4.0747 4.4829 4.4840 4.5565 4.5623 4.7697 4.7715 4.9677 4.9704 5.0798 5.0818 5.4572 5.4649 5.6098 5.6115 5.8427 5.8453 5.8949 5.9099 6.5736 6.5800 6.5944 6.5947 6.9147 6.9263 7.3223 7.3400 7.3874 7.4072 7.6728 7.6837 7.8219 7.8454 8.2069 8.2080 8.4044 8.4104 8.8060 8.8102 8.9287 8.9301 8.9908 9.0018 9.2020 9.2144 9.3103 9.3187 11.0714 11.0790 11.4981 11.5044 11.5361 11.5442 13.2729 13.2748 13.2943 13.2965 13.9775 13.9783 14.3410 14.3659 14.4351 14.4428 14.7126 14.7129 14.7390 14.7453 14.8072 14.8077 15.0462 15.0631 16.2761 16.2844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 16696 PWs) bands (ev): -50.1033 -50.1033 -49.8686 -49.8686 -49.8578 -49.8578 -38.1678 -38.1678 -32.2517 -32.2517 -26.2089 -26.2087 -26.1662 -26.1631 -25.8166 -25.8144 -24.1440 -24.1427 -23.8338 -23.8288 -23.5937 -23.5931 -23.3816 -23.3801 -23.1309 -23.1251 -22.8856 -22.8848 -17.1497 -17.1496 -16.6697 -16.6697 -16.6136 -16.6135 -7.8970 -7.8767 -7.8272 -7.8268 -7.6000 -7.5787 -7.3643 -7.3629 -6.7019 -6.6967 -6.5539 -6.5522 -6.3396 -6.3351 -5.4255 -5.4254 4.3656 4.3665 4.5663 4.5683 4.6672 4.6707 4.9801 4.9834 5.1479 5.1537 5.1842 5.1843 5.4016 5.4168 5.5221 5.5286 5.7682 5.7732 5.8793 5.8812 6.2241 6.2329 6.5346 6.5620 6.7268 6.7303 7.0481 7.0525 7.3836 7.3966 7.5280 7.5385 7.7729 7.7729 8.1875 8.1882 8.3859 8.3899 8.7762 8.7812 8.9040 8.9049 8.9399 8.9444 9.1650 9.1681 9.3494 9.3528 11.2456 11.2496 11.7101 11.7116 11.7819 11.7861 13.0693 13.0707 13.2567 13.2617 13.8604 13.8961 14.2295 14.2344 14.3449 14.3462 14.5909 14.5911 14.6165 14.6246 14.8801 14.8914 15.0096 15.0097 15.9590 15.9684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2316 ( 16691 PWs) bands (ev): -50.1033 -50.1033 -49.8686 -49.8686 -49.8578 -49.8578 -38.1678 -38.1678 -32.2517 -32.2517 -26.2089 -26.2087 -26.1662 -26.1631 -25.8168 -25.8145 -24.1440 -24.1429 -23.8339 -23.8288 -23.5938 -23.5933 -23.3818 -23.3804 -23.1310 -23.1253 -22.8857 -22.8849 -17.1496 -17.1495 -16.6693 -16.6692 -16.6144 -16.6144 -7.9145 -7.9015 -7.7928 -7.7846 -7.6186 -7.5981 -7.3812 -7.3799 -6.6860 -6.6809 -6.5367 -6.5355 -6.3403 -6.3372 -5.4326 -5.4324 4.2783 4.2785 4.5722 4.5753 4.6575 4.6736 4.9629 4.9709 5.1284 5.1304 5.1599 5.1633 5.4238 5.4275 5.5461 5.5482 5.8770 5.8874 5.8936 5.8974 6.1827 6.1876 6.6769 6.6841 6.7252 6.7412 7.0412 7.0546 7.3501 7.3650 7.6192 7.6298 7.7941 7.8040 8.2600 8.2652 8.3861 8.3930 8.5168 8.5189 8.9208 8.9215 9.1396 9.1428 9.2023 9.2148 9.2330 9.2352 11.1715 11.1769 11.6751 11.6827 11.7165 11.7214 13.1551 13.1637 13.2340 13.2384 13.8914 13.9022 14.1691 14.1812 14.3641 14.3678 14.5813 14.5817 14.6052 14.6189 14.8627 14.8629 15.0226 15.0252 15.8872 15.8910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4632 ( 16706 PWs) bands (ev): -50.1033 -50.1033 -49.8686 -49.8686 -49.8578 -49.8578 -38.1677 -38.1677 -32.2517 -32.2517 -26.2090 -26.2088 -26.1661 -26.1631 -25.8170 -25.8148 -24.1442 -24.1430 -23.8339 -23.8289 -23.5941 -23.5935 -23.3821 -23.3808 -23.1313 -23.1255 -22.8858 -22.8850 -17.1495 -17.1495 -16.6685 -16.6685 -16.6158 -16.6157 -7.9426 -7.9314 -7.7884 -7.7854 -7.5832 -7.5703 -7.3773 -7.3762 -6.7208 -6.7171 -6.5428 -6.5420 -6.2860 -6.2844 -5.4433 -5.4432 4.1739 4.1760 4.5464 4.5503 4.5626 4.5710 4.9603 4.9684 5.1258 5.1269 5.2859 5.2994 5.4244 5.4434 5.6181 5.6214 5.7994 5.8172 5.9089 5.9092 6.2740 6.2743 6.6793 6.6857 6.8877 6.9040 7.0257 7.0279 7.5191 7.5271 7.7477 7.7518 7.7854 7.7885 8.2510 8.2545 8.3245 8.3276 8.4369 8.4373 8.8926 8.8990 8.9583 8.9626 9.2368 9.2429 9.3677 9.3694 11.0356 11.0392 11.5965 11.6032 11.6936 11.7006 13.2235 13.2263 13.2584 13.2615 13.9649 13.9757 14.2090 14.2377 14.2867 14.2939 14.5015 14.5096 14.5282 14.5524 14.7903 14.7973 15.0092 15.0133 15.7876 15.7961 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 16715 PWs) bands (ev): -50.1045 -50.1045 -49.8673 -49.8673 -49.8579 -49.8578 -38.1678 -38.1678 -32.2517 -32.2517 -26.2098 -26.2057 -26.1778 -26.1716 -25.8194 -25.8066 -24.1599 -24.1395 -23.8479 -23.8223 -23.6045 -23.5795 -23.3858 -23.3631 -23.1326 -23.1072 -22.8937 -22.8636 -17.1496 -17.1493 -16.6696 -16.6694 -16.6134 -16.6133 -7.9428 -7.9048 -7.8750 -7.8571 -7.5836 -7.5583 -7.4370 -7.4271 -6.6389 -6.6172 -6.4954 -6.4893 -6.3480 -6.3435 -5.4142 -5.4137 4.3109 4.3132 4.6358 4.6412 4.7319 4.7414 4.8366 4.8435 4.8749 4.8876 5.0234 5.0250 5.4230 5.4532 5.5952 5.6155 5.7968 5.8025 5.8889 5.8991 6.2865 6.2973 6.4871 6.5098 6.7522 6.7727 7.2278 7.2847 7.4928 7.5338 7.6883 7.7102 7.8331 7.8377 8.1467 8.1587 8.4628 8.4705 8.6702 8.6776 8.8754 8.8829 8.9074 8.9114 9.0590 9.0770 9.3507 9.3581 11.2449 11.2534 11.6605 11.6882 11.7195 11.7514 12.9573 12.9720 13.4192 13.4439 13.7174 13.7498 14.2277 14.2826 14.4707 14.5047 14.5740 14.5891 14.7326 14.7549 14.8263 14.8305 14.9885 14.9998 16.0378 16.0390 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2316 ( 16702 PWs) bands (ev): -50.1045 -50.1045 -49.8673 -49.8673 -49.8578 -49.8578 -38.1678 -38.1678 -32.2517 -32.2517 -26.2098 -26.2057 -26.1778 -26.1716 -25.8195 -25.8067 -24.1599 -24.1396 -23.8479 -23.8224 -23.6047 -23.5796 -23.3860 -23.3633 -23.1328 -23.1074 -22.8938 -22.8637 -17.1496 -17.1495 -16.6693 -16.6691 -16.6144 -16.6143 -7.9541 -7.9264 -7.8410 -7.8304 -7.5907 -7.5687 -7.4296 -7.4216 -6.6600 -6.6393 -6.4911 -6.4842 -6.3338 -6.3296 -5.4212 -5.4206 4.3168 4.3186 4.4936 4.5053 4.6893 4.6948 4.8659 4.8752 4.9213 4.9342 5.0995 5.1144 5.4332 5.4628 5.6184 5.6364 5.8252 5.8401 5.8589 5.8653 6.3820 6.3912 6.4946 6.5172 6.7968 6.8106 7.1688 7.2167 7.5446 7.5837 7.6787 7.7048 7.8541 7.8745 8.1164 8.1298 8.4513 8.4596 8.5994 8.6064 8.8211 8.8298 9.0594 9.0629 9.1506 9.1660 9.2232 9.2358 11.1662 11.1748 11.5965 11.6119 11.7359 11.7556 13.0232 13.0365 13.4182 13.4424 13.8198 13.8434 14.2529 14.2796 14.3695 14.3788 14.5135 14.5433 14.7586 14.7919 14.8289 14.8441 14.9321 14.9563 15.9917 16.0086 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4632 ( 16715 PWs) bands (ev): -50.1045 -50.1045 -49.8673 -49.8673 -49.8578 -49.8578 -38.1677 -38.1677 -32.2517 -32.2517 -26.2099 -26.2058 -26.1778 -26.1716 -25.8197 -25.8069 -24.1600 -24.1397 -23.8479 -23.8225 -23.6050 -23.5799 -23.3864 -23.3636 -23.1331 -23.1077 -22.8939 -22.8638 -17.1498 -17.1496 -16.6687 -16.6686 -16.6161 -16.6159 -7.9646 -7.9444 -7.7920 -7.7855 -7.6198 -7.6003 -7.4128 -7.4077 -6.6929 -6.6746 -6.4601 -6.4572 -6.3328 -6.3286 -5.4320 -5.4311 4.3205 4.3350 4.3478 4.3543 4.6512 4.6596 4.8721 4.8881 4.9315 4.9356 5.2792 5.2951 5.4214 5.4581 5.6433 5.6548 5.7647 5.7953 5.9226 5.9290 6.4359 6.4415 6.5952 6.6112 6.8201 6.8232 7.2044 7.2562 7.5629 7.5876 7.6686 7.6913 7.9136 7.9304 8.0657 8.0768 8.3233 8.3302 8.6784 8.6919 8.8358 8.8527 8.9069 8.9231 9.2115 9.2209 9.2746 9.2948 11.0598 11.0671 11.5393 11.5559 11.6833 11.7065 13.1258 13.1385 13.3880 13.4125 13.9872 14.0049 14.2437 14.2532 14.3086 14.3372 14.5284 14.5451 14.6840 14.7071 14.7475 14.7588 14.9111 14.9452 15.9269 15.9406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 16700 PWs) bands (ev): -50.1012 -50.1012 -49.8708 -49.8708 -49.8579 -49.8579 -38.1678 -38.1678 -32.2517 -32.2517 -26.2028 -26.1987 -26.1638 -26.1520 -25.8305 -25.8090 -24.1506 -24.1147 -23.8500 -23.8034 -23.6177 -23.5722 -23.4086 -23.3683 -23.1528 -23.1110 -22.9336 -22.8806 -17.1501 -17.1497 -16.6702 -16.6698 -16.6140 -16.6139 -7.8603 -7.8579 -7.6829 -7.6709 -7.5765 -7.5551 -7.3959 -7.3845 -6.7976 -6.7722 -6.5804 -6.5593 -6.4125 -6.3994 -5.4444 -5.4439 4.4970 4.5065 4.5918 4.6016 4.7996 4.8085 5.0562 5.0775 5.1935 5.2129 5.3606 5.3844 5.3887 5.4480 5.6002 5.6148 5.6367 5.6510 5.8612 5.8681 6.0822 6.0902 6.2204 6.2391 6.7232 6.7466 6.9514 6.9979 7.3561 7.3805 7.5492 7.5580 7.7375 7.7630 8.0285 8.0478 8.5183 8.5277 8.7432 8.7445 8.8456 8.8487 8.9801 8.9893 9.0370 9.0567 9.2829 9.2857 11.3463 11.3507 11.7757 11.8070 11.8759 11.9112 12.8291 12.8470 13.5386 13.5695 13.9063 13.9285 14.0824 14.1454 14.4282 14.4680 14.5459 14.5715 14.6608 14.6634 14.6801 14.7037 14.8852 14.9044 15.9838 15.9879 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2316 ( 16701 PWs) bands (ev): -50.1012 -50.1012 -49.8708 -49.8708 -49.8579 -49.8579 -38.1678 -38.1678 -32.2517 -32.2517 -26.2029 -26.1987 -26.1638 -26.1520 -25.8307 -25.8092 -24.1507 -24.1148 -23.8500 -23.8034 -23.6179 -23.5724 -23.4089 -23.3684 -23.1530 -23.1112 -22.9337 -22.8807 -17.1498 -17.1495 -16.6695 -16.6692 -16.6145 -16.6144 -7.8818 -7.8779 -7.6874 -7.6812 -7.5696 -7.5528 -7.4097 -7.3995 -6.7865 -6.7612 -6.5615 -6.5421 -6.3845 -6.3724 -5.4514 -5.4506 4.3752 4.3874 4.5405 4.5485 4.7022 4.7172 5.0846 5.0957 5.2440 5.2545 5.3484 5.3557 5.4289 5.4491 5.5881 5.6078 5.6607 5.6752 5.8805 5.8889 6.1406 6.1463 6.3430 6.3530 6.8205 6.8495 6.9181 6.9671 7.4813 7.5075 7.6360 7.6466 7.7426 7.7650 8.0376 8.0510 8.4867 8.4899 8.5719 8.5799 8.7707 8.7751 9.1010 9.1131 9.1688 9.1857 9.2051 9.2160 11.2455 11.2492 11.6958 11.7239 11.8258 11.8585 12.9000 12.9168 13.5197 13.5492 13.9029 13.9093 14.1680 14.2165 14.3961 14.4158 14.5173 14.5396 14.5729 14.5903 14.7199 14.7400 14.8522 14.8809 15.9157 15.9173 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4632 ( 16710 PWs) bands (ev): -50.1012 -50.1012 -49.8708 -49.8708 -49.8579 -49.8578 -38.1677 -38.1677 -32.2517 -32.2517 -26.2029 -26.1988 -26.1638 -26.1520 -25.8310 -25.8094 -24.1508 -24.1150 -23.8501 -23.8036 -23.6182 -23.5726 -23.4094 -23.3688 -23.1533 -23.1115 -22.9339 -22.8808 -17.1493 -17.1492 -16.6684 -16.6683 -16.6154 -16.6152 -7.9128 -7.9073 -7.7046 -7.7004 -7.5527 -7.5406 -7.4343 -7.4249 -6.7672 -6.7416 -6.5344 -6.5175 -6.3397 -6.3292 -5.4627 -5.4616 4.1939 4.2108 4.4928 4.5037 4.5891 4.6076 5.1471 5.1553 5.2291 5.2326 5.2768 5.2973 5.4780 5.4994 5.5731 5.5963 5.6677 5.6844 5.9664 5.9748 6.2326 6.2388 6.5331 6.5384 6.8422 6.8919 7.0372 7.0756 7.5753 7.6020 7.7740 7.7979 7.8403 7.8508 8.0683 8.0801 8.2271 8.2357 8.6097 8.6145 8.7769 8.7821 8.9486 8.9536 9.2095 9.2189 9.3270 9.3456 11.0636 11.0681 11.5809 11.6074 11.7380 11.7687 13.0136 13.0282 13.4349 13.4637 13.9222 13.9431 14.2285 14.2572 14.3348 14.3607 14.4745 14.4950 14.5319 14.5444 14.7223 14.7374 14.8986 14.9228 15.7978 15.8008 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2316 ( 16722 PWs) bands (ev): -50.1097 -50.1097 -49.8618 -49.8618 -49.8578 -49.8578 -38.1678 -38.1678 -32.2518 -32.2518 -26.2185 -26.2179 -26.2028 -26.1993 -25.8053 -25.8022 -24.1758 -24.1740 -23.8514 -23.8439 -23.5886 -23.5883 -23.3521 -23.3510 -23.1042 -23.0960 -22.8363 -22.8358 -17.1494 -17.1494 -16.6689 -16.6688 -16.6142 -16.6142 -8.1118 -8.0911 -7.9220 -7.9121 -7.6120 -7.6019 -7.5101 -7.5084 -6.4855 -6.4772 -6.4052 -6.4046 -6.2584 -6.2512 -5.3725 -5.3724 4.0529 4.0578 4.4364 4.4364 4.5312 4.5370 4.6209 4.6243 4.9188 4.9206 5.0317 5.0334 5.3816 5.3920 5.5693 5.5758 5.8124 5.8188 5.8283 5.8290 6.6375 6.6460 6.7722 6.7915 6.9710 6.9842 7.4237 7.4579 7.5458 7.5480 7.6372 7.6717 7.8978 7.9021 8.3492 8.3617 8.4740 8.4795 8.6584 8.6602 8.8028 8.8047 8.9825 8.9960 9.1633 9.1942 9.3724 9.3749 11.0611 11.0692 11.4510 11.4564 11.5872 11.5944 13.1855 13.1902 13.2938 13.2971 13.6606 13.6837 14.3395 14.3443 14.4879 14.4909 14.6939 14.7003 14.8549 14.8573 14.9855 14.9862 15.0327 15.0534 15.9497 15.9644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.4632 ( 16733 PWs) bands (ev): -50.1097 -50.1097 -49.8618 -49.8618 -49.8578 -49.8578 -38.1677 -38.1677 -32.2518 -32.2518 -26.2185 -26.2179 -26.2028 -26.1994 -25.8054 -25.8024 -24.1758 -24.1741 -23.8515 -23.8440 -23.5888 -23.5885 -23.3523 -23.3513 -23.1045 -23.0963 -22.8363 -22.8359 -17.1505 -17.1503 -16.6692 -16.6692 -16.6173 -16.6171 -8.0576 -8.0350 -7.9032 -7.8907 -7.5992 -7.5908 -7.4924 -7.4912 -6.5364 -6.5282 -6.4308 -6.4307 -6.3000 -6.2938 -5.3824 -5.3820 4.0713 4.0752 4.4597 4.4611 4.5477 4.5537 4.7759 4.7814 4.9632 4.9666 5.1559 5.1620 5.4437 5.4536 5.6089 5.6153 5.7924 5.8045 5.8583 5.8607 6.5766 6.5785 6.7432 6.7661 6.7941 6.8023 7.2798 7.2982 7.4926 7.4987 7.6694 7.6921 7.7827 7.7885 8.2480 8.2497 8.3828 8.3898 8.8039 8.8085 8.8875 8.8902 9.0133 9.0205 9.1643 9.1791 9.3457 9.3494 11.0464 11.0537 11.4804 11.4826 11.5819 11.5923 13.2619 13.2685 13.3170 13.3198 13.9797 13.9873 14.3303 14.3434 14.4186 14.4414 14.6913 14.6986 14.7398 14.7494 14.8621 14.8869 15.0067 15.0180 16.1311 16.1349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2316 ( 16691 PWs) bands (ev): -50.1033 -50.1033 -49.8686 -49.8686 -49.8578 -49.8578 -38.1678 -38.1678 -32.2517 -32.2517 -26.2089 -26.2087 -26.1662 -26.1631 -25.8168 -25.8145 -24.1441 -24.1428 -23.8338 -23.8289 -23.5939 -23.5932 -23.3818 -23.3804 -23.1311 -23.1252 -22.8857 -22.8848 -17.1496 -17.1495 -16.6693 -16.6692 -16.6144 -16.6144 -7.9296 -7.9074 -7.8300 -7.8207 -7.5597 -7.5460 -7.3495 -7.3483 -6.7466 -6.7429 -6.5714 -6.5702 -6.2848 -6.2809 -5.4322 -5.4320 4.3116 4.3126 4.5438 4.5445 4.5568 4.5608 4.9818 4.9954 5.1542 5.1615 5.3079 5.3228 5.4229 5.4309 5.5561 5.5669 5.6991 5.7097 5.9056 5.9075 6.2507 6.2516 6.5947 6.6168 6.8285 6.8293 6.9351 6.9398 7.5157 7.5224 7.6536 7.6552 7.7525 7.7541 8.2122 8.2184 8.3178 8.3181 8.5902 8.6003 8.9116 8.9161 9.0354 9.0394 9.2258 9.2303 9.2761 9.2814 11.1473 11.1504 11.6399 11.6508 11.7964 11.8048 13.1112 13.1249 13.2855 13.2883 13.8933 13.9126 14.2436 14.2544 14.3162 14.3317 14.5205 14.5229 14.6534 14.6602 14.8068 14.8315 14.9880 14.9906 15.7940 15.7979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.4632 ( 16706 PWs) bands (ev): -50.1033 -50.1033 -49.8686 -49.8686 -49.8578 -49.8578 -38.1677 -38.1677 -32.2517 -32.2517 -26.2090 -26.2088 -26.1661 -26.1631 -25.8170 -25.8148 -24.1442 -24.1429 -23.8339 -23.8289 -23.5941 -23.5935 -23.3821 -23.3808 -23.1314 -23.1255 -22.8858 -22.8850 -17.1496 -17.1494 -16.6685 -16.6685 -16.6158 -16.6157 -7.9515 -7.9356 -7.8158 -7.8094 -7.5400 -7.5308 -7.3576 -7.3566 -6.7611 -6.7581 -6.5642 -6.5634 -6.2532 -6.2508 -5.4431 -5.4428 4.1702 4.1734 4.5341 4.5341 4.5603 4.5636 4.9421 4.9531 5.1408 5.1456 5.3827 5.3830 5.4091 5.4234 5.6139 5.6230 5.7246 5.7417 5.9238 5.9251 6.2693 6.2709 6.7581 6.7592 6.8456 6.8583 6.9924 6.9927 7.5630 7.5699 7.6907 7.6981 7.8589 7.8610 8.2171 8.2210 8.2900 8.2930 8.4864 8.4961 8.8611 8.8613 8.9634 8.9705 9.2115 9.2147 9.3874 9.3911 11.0028 11.0058 11.5786 11.5845 11.7430 11.7528 13.2234 13.2321 13.2762 13.2801 13.9919 13.9968 14.1983 14.2049 14.2814 14.2851 14.4755 14.4780 14.5398 14.5545 14.8275 14.8427 14.9884 14.9942 15.7004 15.7088 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2142 ev ! total energy = -791.45684366 Ry Harris-Foulkes estimate = -791.45684366 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.67754998 Ry hartree contribution = 210.48513522 Ry xc contribution = -140.27639273 Ry ewald contribution = -549.98803616 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file LiScMo3O8.save init_run : 12.74s CPU 6.98s WALL ( 1 calls) electrons : 412.08s CPU 268.55s WALL ( 1 calls) Called by init_run: wfcinit : 10.88s CPU 5.90s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 338.46s CPU 229.45s WALL ( 17 calls) sum_band : 66.14s CPU 34.79s WALL ( 17 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.24s CPU 0.13s WALL ( 18 calls) newd : 7.24s CPU 4.19s WALL ( 18 calls) mix_rho : 0.30s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.67s CPU 0.88s WALL ( 665 calls) cegterg : 320.31s CPU 219.97s WALL ( 323 calls) Called by sum_band: sum_band:bec : 6.43s CPU 3.26s WALL ( 323 calls) addusdens : 3.61s CPU 2.45s WALL ( 17 calls) Called by *egterg: h_psi : 209.06s CPU 124.99s WALL ( 1704 calls) s_psi : 18.17s CPU 12.47s WALL ( 1704 calls) g_psi : 0.58s CPU 0.40s WALL ( 1362 calls) cdiaghg : 47.97s CPU 45.89s WALL ( 1685 calls) cegterg:over : 12.18s CPU 12.20s WALL ( 1362 calls) cegterg:upda : 18.16s CPU 14.06s WALL ( 1362 calls) cegterg:last : 3.79s CPU 3.76s WALL ( 323 calls) cdiaghg:chol : 2.89s CPU 2.80s WALL ( 1685 calls) cdiaghg:inve : 2.08s CPU 2.07s WALL ( 1685 calls) cdiaghg:para : 3.83s CPU 3.77s WALL ( 3370 calls) Called by h_psi: h_psi:vloc : 167.85s CPU 97.28s WALL ( 1704 calls) h_psi:vnl : 39.77s CPU 26.81s WALL ( 1704 calls) add_vuspsi : 20.22s CPU 13.63s WALL ( 1704 calls) General routines calbec : 30.66s CPU 18.85s WALL ( 2027 calls) fft : 0.58s CPU 0.32s WALL ( 338 calls) fftw : 195.40s CPU 110.06s WALL ( 509868 calls) Parallel routines fft_scatter : 76.60s CPU 46.86s WALL ( 510206 calls) PWSCF : 7m13.21s CPU 4m46.31s WALL This run was terminated on: 4:17: 5 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=