Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 31 8 6829 1092 163 Max 105 32 9 6833 1127 170 Sum 7545 2237 639 491903 79655 11971 bravais-lattice index = 14 lattice parameter (alat) = 12.1449 a.u. unit-cell volume = 1774.2138 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 12.144872 celldm(2)= 1.000000 celldm(3)= 1.006630 celldm(4)= 0.095471 celldm(5)= 0.095471 celldm(6)= -0.108215 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.108215 0.994127 0.000000 ) a(3) = ( 0.096104 0.107134 0.996288 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.108855 -0.108168 ) b(2) = ( 0.000000 1.005907 -0.108168 ) b(3) = ( 0.000000 0.000000 1.003725 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2509314), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5018627), wk = 0.0156250 k( 4) = ( 0.0000000 0.2514768 -0.0270420), wk = 0.0312500 k( 5) = ( 0.0000000 0.2514768 0.2238894), wk = 0.0312500 k( 6) = ( 0.0000000 0.2514768 -0.5289047), wk = 0.0312500 k( 7) = ( 0.0000000 0.2514768 -0.2779733), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5029536 0.0540839), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5029536 0.3050153), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5029536 -0.4477788), wk = 0.0156250 k( 11) = ( 0.2500000 0.0272136 -0.0270420), wk = 0.0312500 k( 12) = ( 0.2500000 0.0272136 0.2238894), wk = 0.0312500 k( 13) = ( 0.2500000 0.0272136 -0.5289047), wk = 0.0312500 k( 14) = ( 0.2500000 0.0272136 -0.2779733), wk = 0.0312500 k( 15) = ( 0.2500000 0.2786904 -0.0540839), wk = 0.0312500 k( 16) = ( 0.2500000 0.2786904 0.1968474), wk = 0.0312500 k( 17) = ( 0.2500000 0.2786904 -0.5559467), wk = 0.0312500 k( 18) = ( 0.2500000 0.2786904 -0.3050153), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4757400 0.0270420), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4757400 0.2779733), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4757400 -0.4748208), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4757400 -0.2238894), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2242632 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2242632 0.2509314), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2242632 -0.5018627), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2242632 -0.2509314), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0544273 0.0540839), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0544273 0.3050153), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0544273 -0.4477788), wk = 0.0156250 k( 30) = ( -0.5000000 0.1970495 0.0270420), wk = 0.0312500 k( 31) = ( -0.5000000 0.1970495 0.2779733), wk = 0.0312500 k( 32) = ( -0.5000000 0.1970495 -0.4748208), wk = 0.0312500 k( 33) = ( -0.5000000 0.1970495 -0.2238894), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5573809 0.1081678), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5573809 0.3590992), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5573809 -0.3936949), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 491903 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 79655 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 286, 88) NL pseudopotentials 0.82 Mb ( 143, 374) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6830) G-vector shells 0.05 Mb ( 6729) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 286, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 1.00 Mb ( 374, 2, 88) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 73.97570, renormalised to 74.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 17.9 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.7 secs total energy = -379.65215690 Ry Harris-Foulkes estimate = -379.88687706 Ry estimated scf accuracy < 0.42435363 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 3.8 total cpu time spent up to now is 74.6 secs total energy = -379.65904223 Ry Harris-Foulkes estimate = -379.87168993 Ry estimated scf accuracy < 0.43596256 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 93.6 secs total energy = -379.71470674 Ry Harris-Foulkes estimate = -379.81417097 Ry estimated scf accuracy < 0.31467027 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 4.1 total cpu time spent up to now is 111.6 secs total energy = -379.74322439 Ry Harris-Foulkes estimate = -379.81870376 Ry estimated scf accuracy < 0.39565504 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.9 total cpu time spent up to now is 128.1 secs total energy = -379.77807617 Ry Harris-Foulkes estimate = -379.77919334 Ry estimated scf accuracy < 0.00300636 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 5.1 total cpu time spent up to now is 155.5 secs total energy = -379.78021109 Ry Harris-Foulkes estimate = -379.78110604 Ry estimated scf accuracy < 0.00333407 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 170.6 secs total energy = -379.78047006 Ry Harris-Foulkes estimate = -379.78058744 Ry estimated scf accuracy < 0.00047504 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-07, avg # of iterations = 2.1 total cpu time spent up to now is 188.6 secs total energy = -379.78053930 Ry Harris-Foulkes estimate = -379.78054586 Ry estimated scf accuracy < 0.00001701 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.9 total cpu time spent up to now is 210.0 secs total energy = -379.78054643 Ry Harris-Foulkes estimate = -379.78054780 Ry estimated scf accuracy < 0.00000507 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 226.9 secs total energy = -379.78054682 Ry Harris-Foulkes estimate = -379.78054715 Ry estimated scf accuracy < 0.00000077 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.6 total cpu time spent up to now is 246.1 secs total energy = -379.78054699 Ry Harris-Foulkes estimate = -379.78054702 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.1 total cpu time spent up to now is 264.3 secs total energy = -379.78054701 Ry Harris-Foulkes estimate = -379.78054702 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9949 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2900 -21.2900 -11.3135 -11.3135 -10.4181 -10.4181 -8.3693 -8.3693 -7.9455 -7.9455 -7.8696 -7.8696 -7.6499 -7.6499 -7.6082 -7.6082 -5.9917 -5.9917 -5.1448 -5.1448 -5.1175 -5.1175 -3.9466 -3.9466 -3.7175 -3.7175 -1.1266 -1.1266 -0.7595 -0.7595 -0.6457 -0.6457 -0.5329 -0.5329 0.3807 0.3807 0.6064 0.6064 1.1733 1.1733 1.8620 1.8620 1.8957 1.8957 2.1150 2.1150 2.5892 2.5892 2.7373 2.7373 2.9266 2.9266 3.2514 3.2514 3.5612 3.5612 3.6883 3.6883 3.7312 3.7312 3.9342 3.9342 4.1647 4.1647 5.4149 5.4149 5.7603 5.7603 6.0943 6.0943 7.2319 7.2319 7.3935 7.3935 7.7755 7.7755 7.8114 7.8114 8.5719 8.5719 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 0.9979 0.9979 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 0.2509 ( 9986 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.3050 -11.3049 -10.4196 -10.4196 -8.3512 -8.3495 -7.9826 -7.9817 -7.8865 -7.8862 -7.6472 -7.6466 -7.6181 -7.6173 -6.0082 -5.9887 -5.1718 -5.1391 -5.1289 -5.1188 -4.0326 -4.0319 -3.5331 -3.5313 -1.1736 -1.1716 -0.7633 -0.7605 -0.5837 -0.5789 -0.4342 -0.4311 0.3302 0.3410 0.5921 0.6004 1.2821 1.2856 1.8972 1.9125 1.9840 1.9958 2.1313 2.1395 2.5906 2.5937 2.7218 2.7283 2.8582 2.8739 3.0075 3.0191 3.4420 3.4574 3.5994 3.6357 3.7063 3.7289 3.9104 3.9195 4.0156 4.0227 5.4193 5.4195 5.7361 5.7374 6.0920 6.0928 7.2371 7.2405 7.5433 7.5455 7.7643 7.7722 7.8805 7.8847 8.5239 8.5285 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 0.9996 0.9996 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 0.0000-0.5019 ( 9986 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2962 -11.2962 -10.4214 -10.4214 -8.3237 -8.3237 -8.0274 -8.0274 -7.9015 -7.9015 -7.6393 -7.6393 -7.6338 -7.6338 -6.0034 -6.0034 -5.1636 -5.1636 -5.1269 -5.1269 -4.0773 -4.0773 -3.3962 -3.3962 -1.2184 -1.2184 -0.6766 -0.6766 -0.6048 -0.6048 -0.3423 -0.3423 0.3668 0.3668 0.5550 0.5550 1.4627 1.4627 1.9708 1.9708 2.1034 2.1034 2.1530 2.1530 2.3687 2.3687 2.5233 2.5233 2.8711 2.8711 2.9358 2.9358 3.3000 3.3000 3.6026 3.6026 3.7971 3.7971 3.8119 3.8119 3.9289 3.9289 5.4421 5.4421 5.7180 5.7180 6.0902 6.0902 7.2252 7.2252 7.6817 7.6817 7.6945 7.6945 8.1038 8.1038 8.4419 8.4419 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 0.9999 0.9999 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 0.2515-0.0270 ( 9968 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4916 -21.2900 -21.2900 -11.2596 -11.2594 -10.4838 -10.4830 -8.3382 -8.3374 -7.9596 -7.9575 -7.8956 -7.8947 -7.6670 -7.6655 -7.6208 -7.6204 -6.0029 -5.9942 -5.1617 -5.1487 -5.1295 -5.1174 -4.1912 -4.1845 -3.2833 -3.2821 -1.1389 -1.1377 -0.7046 -0.7025 -0.5939 -0.5909 -0.4645 -0.4613 0.1482 0.1536 0.6132 0.6186 1.3259 1.3428 1.8658 1.8682 1.9512 1.9603 2.1998 2.2125 2.5894 2.5969 2.7051 2.7124 2.7784 2.7845 3.1075 3.1177 3.3339 3.3473 3.5362 3.5604 3.6126 3.6440 3.8436 3.8571 4.1140 4.1223 5.6297 5.6365 5.8759 5.8921 6.0887 6.0999 7.1988 7.2063 7.5175 7.5339 7.5861 7.5958 7.8615 7.8690 8.4247 8.4328 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 0.0887 0.0287 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 0.2515 0.2239 ( 9985 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2564 -11.2563 -10.4697 -10.4689 -8.3457 -8.3434 -7.9897 -7.9873 -7.9054 -7.9032 -7.6942 -7.6924 -7.6220 -7.6208 -6.0069 -5.9894 -5.1680 -5.1498 -5.1295 -5.1122 -4.0679 -4.0612 -3.3175 -3.3137 -1.1649 -1.1631 -0.7700 -0.7681 -0.5174 -0.5151 -0.3809 -0.3775 0.2451 0.2535 0.5633 0.5702 1.3591 1.3756 1.7704 1.7806 2.0621 2.0722 2.1611 2.1738 2.4858 2.5008 2.6850 2.6937 2.8108 2.8207 3.0587 3.0695 3.2930 3.3087 3.5544 3.5858 3.6109 3.6467 3.8973 3.9066 3.9808 3.9873 5.6096 5.6185 5.8653 5.8790 6.0704 6.0806 7.2072 7.2157 7.3344 7.3462 7.5928 7.5976 7.8376 7.8506 8.2750 8.2785 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 0.1755 0.0720 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 0.2515-0.5289 ( 9967 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.2468 -11.2466 -10.4711 -10.4705 -8.3139 -8.3125 -8.0379 -8.0350 -7.9285 -7.9254 -7.7108 -7.7092 -7.6177 -7.6161 -6.0018 -5.9898 -5.1608 -5.1510 -5.1265 -5.1128 -4.1118 -4.1097 -3.1641 -3.1602 -1.2165 -1.2157 -0.7162 -0.7148 -0.5038 -0.5005 -0.3290 -0.3251 0.2471 0.2514 0.5203 0.5281 1.5324 1.5515 1.7649 1.7676 2.0856 2.0945 2.1467 2.1582 2.3560 2.3620 2.6765 2.6917 2.8347 2.8433 2.9458 2.9479 3.2358 3.2490 3.5269 3.5421 3.5970 3.6042 3.8049 3.8170 3.9529 3.9617 5.6158 5.6219 5.8389 5.8558 6.0835 6.0971 7.2369 7.2467 7.3328 7.3405 7.7222 7.7245 7.9784 7.9904 8.3615 8.3651 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 0.5962 0.2997 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 0.2515-0.2780 ( 9976 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2500 -11.2498 -10.4853 -10.4846 -8.3120 -8.3111 -7.9958 -7.9933 -7.9242 -7.9218 -7.6878 -7.6863 -7.6142 -7.6131 -6.0086 -5.9859 -5.1756 -5.1378 -5.1279 -5.1133 -4.2184 -4.2118 -3.1446 -3.1394 -1.1914 -1.1900 -0.6679 -0.6661 -0.5575 -0.5547 -0.4143 -0.4112 0.1088 0.1121 0.5852 0.5911 1.4445 1.4628 1.8517 1.8657 2.0373 2.0411 2.2083 2.2242 2.4886 2.4993 2.6700 2.6869 2.8390 2.8468 3.0361 3.0495 3.2398 3.2647 3.4176 3.4252 3.5884 3.6009 3.8130 3.8285 4.0318 4.0416 5.6327 5.6370 5.8523 5.8706 6.1069 6.1207 7.2615 7.2653 7.3835 7.3887 7.7724 7.7753 8.0515 8.0600 8.4506 8.4589 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 0.3559 0.1260 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 = 0.0000-0.5030 0.0541 ( 9976 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1941 -11.1941 -10.5611 -10.5611 -8.2760 -8.2760 -8.0344 -8.0344 -7.8837 -7.8837 -7.6949 -7.6949 -7.6255 -7.6255 -6.0049 -6.0049 -5.1651 -5.1651 -5.1293 -5.1293 -4.2692 -4.2692 -3.0041 -3.0041 -1.1394 -1.1394 -0.6400 -0.6400 -0.5117 -0.5117 -0.3106 -0.3106 -0.1394 -0.1394 0.6075 0.6075 1.4702 1.4702 1.9245 1.9245 2.0697 2.0697 2.2169 2.2169 2.3080 2.3080 2.6142 2.6142 2.7593 2.7593 2.9493 2.9493 3.3504 3.3504 3.5252 3.5252 3.5898 3.5898 3.7434 3.7434 3.9755 3.9755 5.7440 5.7440 6.0459 6.0459 6.0833 6.0833 7.1668 7.1668 7.4577 7.4577 7.7507 7.7507 7.9454 7.9454 8.3318 8.3318 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 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 = 0.0000-0.5030 0.3050 ( 9981 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.1914 -11.1912 -10.5459 -10.5458 -8.2756 -8.2732 -8.0616 -8.0609 -7.9112 -7.9099 -7.7311 -7.7305 -7.6207 -7.6204 -6.0070 -5.9858 -5.1707 -5.1440 -5.1280 -5.1096 -4.1999 -4.1920 -2.9794 -2.9735 -1.1576 -1.1568 -0.6880 -0.6865 -0.4715 -0.4697 -0.3085 -0.3062 -0.0259 -0.0224 0.5358 0.5366 1.4991 1.5059 1.9310 1.9380 1.9442 1.9494 2.1801 2.1870 2.3189 2.3358 2.6724 2.6750 2.8010 2.8181 2.9219 2.9315 3.2579 3.2692 3.4660 3.4783 3.6354 3.6430 3.8007 3.8097 3.9170 3.9236 5.7438 5.7475 6.0034 6.0227 6.0766 6.0962 7.0878 7.0907 7.4525 7.4551 7.6824 7.6861 7.9005 7.9027 8.2545 8.2609 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 0.9994 0.9992 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 = 0.0000-0.5030-0.4478 ( 9944 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1885 -11.1885 -10.5302 -10.5302 -8.2675 -8.2675 -8.1031 -8.1031 -7.9308 -7.9308 -7.7580 -7.7580 -7.6197 -7.6197 -5.9882 -5.9882 -5.1476 -5.1476 -5.1116 -5.1116 -4.1216 -4.1216 -2.9508 -2.9508 -1.1907 -1.1907 -0.6978 -0.6978 -0.4228 -0.4228 -0.2942 -0.2942 0.0778 0.0778 0.4562 0.4562 1.5464 1.5464 1.7703 1.7703 1.9758 1.9758 2.1744 2.1744 2.3722 2.3722 2.6607 2.6607 2.8585 2.8585 2.8994 2.8994 3.1714 3.1714 3.4347 3.4347 3.6827 3.6827 3.8649 3.8649 3.8972 3.8972 5.7455 5.7455 5.9820 5.9820 6.0695 6.0695 6.9903 6.9903 7.4647 7.4647 7.6713 7.6713 7.8187 7.8187 8.3211 8.3211 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 0.9993 0.9993 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 = 0.2500 0.0272-0.0270 ( 9968 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4916 -21.2900 -21.2900 -11.2596 -11.2594 -10.4838 -10.4830 -8.3382 -8.3374 -7.9596 -7.9574 -7.8956 -7.8947 -7.6670 -7.6655 -7.6208 -7.6204 -6.0029 -5.9942 -5.1617 -5.1487 -5.1295 -5.1174 -4.1912 -4.1845 -3.2833 -3.2821 -1.1389 -1.1377 -0.7046 -0.7025 -0.5939 -0.5909 -0.4645 -0.4613 0.1482 0.1536 0.6132 0.6186 1.3259 1.3428 1.8658 1.8682 1.9512 1.9603 2.1998 2.2125 2.5893 2.5969 2.7051 2.7124 2.7784 2.7845 3.1075 3.1177 3.3339 3.3473 3.5362 3.5604 3.6126 3.6440 3.8436 3.8571 4.1140 4.1223 5.6297 5.6365 5.8759 5.8921 6.0887 6.0999 7.1988 7.2063 7.5175 7.5339 7.5861 7.5959 7.8615 7.8690 8.4247 8.4328 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 0.0886 0.0287 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 = 0.2500 0.0272 0.2239 ( 9985 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2564 -11.2563 -10.4697 -10.4689 -8.3457 -8.3434 -7.9897 -7.9873 -7.9055 -7.9032 -7.6942 -7.6924 -7.6220 -7.6208 -6.0069 -5.9894 -5.1680 -5.1498 -5.1295 -5.1122 -4.0679 -4.0612 -3.3175 -3.3137 -1.1648 -1.1631 -0.7700 -0.7681 -0.5174 -0.5151 -0.3809 -0.3775 0.2451 0.2535 0.5632 0.5702 1.3591 1.3756 1.7704 1.7806 2.0621 2.0722 2.1611 2.1738 2.4858 2.5008 2.6850 2.6936 2.8108 2.8208 3.0587 3.0695 3.2930 3.3087 3.5544 3.5858 3.6109 3.6467 3.8973 3.9066 3.9808 3.9873 5.6096 5.6185 5.8653 5.8790 6.0704 6.0806 7.2072 7.2157 7.3345 7.3462 7.5928 7.5976 7.8376 7.8506 8.2750 8.2785 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 0.1754 0.0719 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 = 0.2500 0.0272-0.5289 ( 9967 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.2468 -11.2466 -10.4711 -10.4705 -8.3139 -8.3124 -8.0379 -8.0350 -7.9285 -7.9254 -7.7108 -7.7092 -7.6177 -7.6161 -6.0018 -5.9898 -5.1608 -5.1510 -5.1265 -5.1128 -4.1118 -4.1097 -3.1641 -3.1602 -1.2165 -1.2157 -0.7162 -0.7148 -0.5038 -0.5005 -0.3290 -0.3251 0.2471 0.2514 0.5203 0.5281 1.5324 1.5515 1.7649 1.7676 2.0856 2.0945 2.1467 2.1581 2.3560 2.3620 2.6765 2.6917 2.8347 2.8433 2.9458 2.9479 3.2358 3.2490 3.5269 3.5421 3.5971 3.6042 3.8049 3.8170 3.9529 3.9617 5.6158 5.6219 5.8389 5.8558 6.0835 6.0971 7.2369 7.2467 7.3328 7.3405 7.7222 7.7245 7.9784 7.9904 8.3615 8.3651 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 0.5959 0.2994 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 = 0.2500 0.0272-0.2780 ( 9976 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2500 -11.2498 -10.4853 -10.4846 -8.3120 -8.3111 -7.9958 -7.9933 -7.9243 -7.9218 -7.6878 -7.6863 -7.6142 -7.6131 -6.0086 -5.9859 -5.1756 -5.1378 -5.1279 -5.1133 -4.2184 -4.2118 -3.1446 -3.1394 -1.1914 -1.1900 -0.6679 -0.6660 -0.5575 -0.5547 -0.4143 -0.4112 0.1088 0.1121 0.5852 0.5911 1.4445 1.4628 1.8517 1.8657 2.0373 2.0411 2.2083 2.2242 2.4886 2.4993 2.6700 2.6869 2.8390 2.8468 3.0361 3.0495 3.2398 3.2648 3.4176 3.4252 3.5884 3.6009 3.8130 3.8285 4.0318 4.0416 5.6327 5.6370 5.8523 5.8706 6.1069 6.1207 7.2615 7.2653 7.3836 7.3888 7.7723 7.7753 8.0515 8.0600 8.4506 8.4589 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 0.3556 0.1259 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 = 0.2500 0.2787-0.0541 ( 9973 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1988 -11.1985 -10.5524 -10.5521 -8.2843 -8.2842 -8.0521 -8.0511 -7.8709 -7.8701 -7.6975 -7.6950 -7.6173 -7.6168 -6.0096 -6.0002 -5.1698 -5.1573 -5.1329 -5.1269 -4.3010 -4.2965 -2.9401 -2.9359 -1.1029 -1.1001 -0.6401 -0.6383 -0.5130 -0.5108 -0.4091 -0.4063 -0.1003 -0.0951 0.5725 0.5794 1.3663 1.3821 1.7729 1.7766 2.0029 2.0079 2.3372 2.3566 2.4592 2.4709 2.6807 2.6877 2.7783 2.7812 2.9517 2.9571 3.2746 3.2830 3.5166 3.5424 3.5768 3.6011 3.7036 3.7175 4.0365 4.0585 5.8126 5.8298 5.8508 5.8701 6.1418 6.1607 7.2999 7.3013 7.4479 7.4561 7.6263 7.6325 7.8983 7.9019 8.2607 8.2743 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 0.9109 0.7425 0.3822 0.1301 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 = 0.2500 0.2787 0.1968 ( 9957 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.1990 -11.1987 -10.5314 -10.5311 -8.3042 -8.3029 -8.0430 -8.0408 -7.8863 -7.8852 -7.7235 -7.7217 -7.6603 -7.6593 -6.0080 -5.9898 -5.1702 -5.1599 -5.1266 -5.1036 -4.1686 -4.1622 -2.9976 -2.9915 -1.1352 -1.1317 -0.6366 -0.6326 -0.4396 -0.4350 -0.3856 -0.3828 0.0248 0.0332 0.5548 0.5588 1.3682 1.3858 1.6437 1.6535 2.0959 2.1029 2.1377 2.1708 2.3746 2.3872 2.7140 2.7234 2.8016 2.8102 2.9416 2.9534 3.3300 3.3414 3.5175 3.5334 3.5842 3.5967 3.7597 3.7825 3.9621 3.9729 5.8045 5.8057 5.8501 5.8782 6.0851 6.1064 7.2126 7.2203 7.4621 7.4699 7.5852 7.5906 7.7892 7.7957 8.1949 8.2068 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 0.9487 0.9443 0.3931 0.0761 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 = 0.2500 0.2787-0.5559 ( 9959 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1926 -11.1922 -10.5234 -10.5232 -8.2834 -8.2822 -8.0562 -8.0538 -7.9465 -7.9450 -7.7723 -7.7714 -7.6373 -7.6360 -5.9895 -5.9860 -5.1493 -5.1406 -5.1176 -5.1144 -4.1033 -4.1012 -2.9278 -2.9249 -1.2311 -1.2283 -0.6507 -0.6462 -0.4337 -0.4284 -0.3780 -0.3770 0.1584 0.1661 0.4590 0.4623 1.4660 1.4839 1.6389 1.6441 2.0092 2.0268 2.1463 2.1530 2.3605 2.3719 2.7308 2.7314 2.8787 2.8863 2.9367 2.9403 3.1985 3.2075 3.4719 3.4822 3.6026 3.6068 3.7758 3.7851 3.9867 3.9983 5.8278 5.8435 5.8503 5.8679 6.1057 6.1265 7.1044 7.1153 7.4209 7.4351 7.6536 7.6617 7.8695 7.8810 8.3183 8.3258 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 0.7699 0.5130 0.3900 0.1496 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 = 0.2500 0.2787-0.3050 ( 9962 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.1923 -11.1919 -10.5447 -10.5445 -8.2662 -8.2653 -8.0532 -8.0527 -7.9389 -7.9379 -7.7406 -7.7400 -7.6024 -7.6011 -6.0042 -5.9852 -5.1755 -5.1315 -5.1289 -5.1145 -4.2380 -4.2262 -2.8673 -2.8666 -1.2002 -1.1981 -0.6340 -0.6313 -0.5380 -0.5363 -0.4388 -0.4359 0.0529 0.0538 0.5042 0.5107 1.4313 1.4461 1.7601 1.7638 2.0130 2.0213 2.2710 2.2834 2.4528 2.4676 2.6433 2.6579 2.8834 2.8878 2.9862 2.9921 3.1763 3.1885 3.4943 3.5074 3.5463 3.5664 3.7198 3.7401 4.0201 4.0374 5.8048 5.8284 5.8899 5.8949 6.1517 6.1704 7.2383 7.2451 7.3776 7.3883 7.6591 7.6627 7.9200 7.9322 8.2890 8.2985 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 0.9478 0.7622 0.0335 0.0235 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 = 0.2500-0.4757 0.0270 ( 9971 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1833 -11.1828 -10.5285 -10.5279 -8.3294 -8.3279 -8.1579 -8.1568 -7.8492 -7.8483 -7.7082 -7.7071 -7.6200 -7.6182 -6.0113 -6.0092 -5.1691 -5.1681 -5.1435 -5.1358 -4.0723 -4.0618 -2.8669 -2.8611 -1.1535 -1.1517 -0.8125 -0.8116 -0.5399 -0.5375 -0.2714 -0.2689 -0.0602 -0.0573 0.5719 0.5783 1.3699 1.3724 1.7805 1.7836 2.0975 2.1061 2.1766 2.1862 2.3578 2.3672 2.6126 2.6210 2.7613 2.7739 3.0604 3.0717 3.2550 3.2727 3.4758 3.4923 3.5969 3.6042 3.7658 3.7748 3.9579 3.9725 5.8297 5.8463 5.9396 5.9581 6.1102 6.1319 7.1539 7.1590 7.3746 7.3780 7.4602 7.4682 7.6814 7.6881 8.3997 8.4042 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 0.7434 0.4624 0.0009 0.0002 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 = 0.2500-0.4757 0.2780 ( 9947 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1787 -11.1782 -10.5169 -10.5163 -8.3163 -8.3155 -8.1565 -8.1555 -7.8827 -7.8820 -7.7208 -7.7204 -7.6794 -7.6773 -6.0037 -5.9872 -5.1627 -5.1554 -5.1196 -5.1054 -4.0322 -4.0288 -2.8291 -2.8220 -1.1686 -1.1671 -0.6150 -0.6124 -0.5500 -0.5464 -0.2585 -0.2532 -0.1832 -0.1765 0.6164 0.6240 1.4082 1.4144 1.8153 1.8251 1.9021 1.9107 2.1235 2.1379 2.3362 2.3415 2.5662 2.5793 2.7823 2.7973 3.0004 3.0105 3.3553 3.3603 3.4442 3.4702 3.5606 3.5806 3.7980 3.8153 3.8948 3.9109 5.8017 5.8142 5.9584 5.9742 6.0451 6.0652 7.0843 7.0903 7.4169 7.4248 7.4744 7.4769 7.9636 7.9776 8.3460 8.3532 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 0.9579 0.9006 0.0002 0.0001 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 = 0.2500-0.4757-0.4748 ( 9948 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2897 -21.2897 -11.1756 -11.1750 -10.5007 -10.4999 -8.3155 -8.3147 -8.1516 -8.1508 -7.9374 -7.9368 -7.7761 -7.7754 -7.6713 -7.6691 -5.9823 -5.9740 -5.1350 -5.1319 -5.1078 -5.0963 -3.9418 -3.9408 -2.8111 -2.8082 -1.2172 -1.2157 -0.6624 -0.6594 -0.5019 -0.5007 -0.2891 -0.2855 -0.0733 -0.0669 0.5925 0.5998 1.3889 1.3939 1.7931 1.8002 1.9200 1.9245 2.0405 2.0539 2.3660 2.3857 2.4638 2.4735 2.8112 2.8224 3.0367 3.0493 3.3407 3.3480 3.3761 3.4013 3.6728 3.6855 3.8245 3.8374 3.9056 3.9237 5.8195 5.8369 5.9371 5.9557 6.0181 6.0424 6.9809 6.9878 7.4415 7.4458 7.5611 7.5656 7.8307 7.8330 8.5279 8.5362 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 0.8598 0.6317 0.0011 0.0003 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 = 0.2500-0.4757-0.2239 ( 9966 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1803 -11.1796 -10.5126 -10.5119 -8.3305 -8.3289 -8.1500 -8.1488 -7.9052 -7.9039 -7.7553 -7.7547 -7.6222 -7.6199 -5.9994 -5.9856 -5.1574 -5.1387 -5.1278 -5.1151 -3.9838 -3.9753 -2.8479 -2.8457 -1.2092 -1.2079 -0.8016 -0.7994 -0.5423 -0.5410 -0.2974 -0.2950 0.0425 0.0454 0.5432 0.5493 1.3602 1.3626 1.7770 1.7845 2.0621 2.0726 2.1489 2.1546 2.3339 2.3392 2.4941 2.5053 2.7923 2.8049 3.1072 3.1220 3.3109 3.3273 3.4048 3.4327 3.6769 3.6834 3.8230 3.8331 3.9325 3.9496 5.8353 5.8576 5.9378 5.9545 6.0896 6.1119 6.9922 6.9988 7.3673 7.3699 7.5424 7.5495 7.6393 7.6509 8.4699 8.4749 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 0.6578 0.2726 0.0010 0.0003 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 = 0.2500-0.2243 0.0000 ( 9962 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4916 -21.2899 -21.2899 -11.2453 -11.2453 -10.4564 -10.4557 -8.4071 -8.4060 -8.0318 -8.0306 -7.8967 -7.8958 -7.6722 -7.6721 -7.6180 -7.6167 -6.0055 -6.0019 -5.1610 -5.1590 -5.1358 -5.1299 -3.9031 -3.9017 -3.2767 -3.2765 -1.1904 -1.1886 -0.8179 -0.8158 -0.6279 -0.6257 -0.4007 -0.3967 0.2113 0.2142 0.5968 0.6025 1.3224 1.3229 1.9658 1.9676 2.0980 2.1018 2.2422 2.2422 2.2960 2.3016 2.6836 2.6866 2.6961 2.7022 3.1574 3.1630 3.1993 3.2138 3.6067 3.6268 3.6341 3.6443 3.7384 3.7464 4.1718 4.1752 5.7349 5.7369 5.9692 5.9711 5.9900 5.9966 7.1255 7.1285 7.3008 7.3021 7.4671 7.4696 7.6061 7.6069 8.4364 8.4413 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 0.9997 0.9996 0.0001 0.0001 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 = 0.2500-0.2243 0.2509 ( 9967 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2383 -11.2382 -10.4508 -10.4502 -8.3913 -8.3905 -8.0383 -8.0361 -7.9417 -7.9408 -7.6912 -7.6894 -7.6359 -7.6340 -6.0031 -5.9873 -5.1612 -5.1476 -5.1213 -5.1141 -3.9223 -3.9212 -3.1687 -3.1647 -1.2266 -1.2257 -0.7284 -0.7249 -0.6103 -0.6071 -0.3529 -0.3495 0.1261 0.1274 0.6369 0.6460 1.4056 1.4097 1.8669 1.8727 2.0821 2.0924 2.2354 2.2423 2.2998 2.3068 2.5733 2.5837 2.7128 2.7163 3.1435 3.1578 3.2377 3.2582 3.4986 3.5238 3.6338 3.6382 3.7200 3.7268 4.0690 4.0763 5.7261 5.7303 5.9305 5.9431 6.0009 6.0131 7.1199 7.1219 7.3251 7.3306 7.4971 7.5014 7.8075 7.8140 8.3643 8.3682 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 0.9998 0.9998 0.0018 0.0007 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 = 0.2500-0.2243-0.5019 ( 9950 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.2312 -11.2310 -10.4452 -10.4447 -8.3713 -8.3712 -8.0459 -8.0429 -7.9907 -7.9907 -7.6922 -7.6921 -7.6676 -7.6659 -5.9956 -5.9769 -5.1448 -5.1421 -5.1201 -5.0961 -3.9342 -3.9328 -3.0700 -3.0646 -1.2470 -1.2459 -0.6551 -0.6550 -0.5739 -0.5733 -0.3091 -0.3057 0.0594 0.0610 0.6673 0.6782 1.4966 1.5004 1.8256 1.8331 1.9888 1.9921 2.2192 2.2228 2.3162 2.3181 2.4530 2.4723 2.7280 2.7289 3.0925 3.0967 3.3639 3.3669 3.4194 3.4423 3.5363 3.5474 3.7481 3.7572 3.9925 4.0001 5.7140 5.7195 5.9133 5.9172 6.0081 6.0143 7.0682 7.0692 7.3660 7.3700 7.4975 7.4993 8.0838 8.0856 8.5347 8.5383 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 0.9999 0.9999 0.0062 0.0047 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 = 0.2500-0.2243-0.2509 ( 9967 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.2383 -11.2382 -10.4508 -10.4502 -8.3913 -8.3905 -8.0383 -8.0361 -7.9417 -7.9408 -7.6912 -7.6894 -7.6359 -7.6340 -6.0031 -5.9873 -5.1612 -5.1476 -5.1213 -5.1141 -3.9223 -3.9212 -3.1687 -3.1647 -1.2266 -1.2257 -0.7285 -0.7249 -0.6103 -0.6071 -0.3529 -0.3495 0.1261 0.1274 0.6369 0.6460 1.4056 1.4097 1.8669 1.8727 2.0822 2.0924 2.2354 2.2423 2.2998 2.3068 2.5733 2.5837 2.7128 2.7163 3.1435 3.1578 3.2377 3.2582 3.4986 3.5238 3.6338 3.6382 3.7199 3.7268 4.0690 4.0763 5.7261 5.7303 5.9305 5.9431 6.0009 6.0131 7.1199 7.1219 7.3251 7.3306 7.4971 7.5014 7.8075 7.8140 8.3643 8.3682 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 0.9998 0.9998 0.0018 0.0007 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 =-0.5000-0.0544 0.0541 ( 9976 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1941 -11.1941 -10.5611 -10.5611 -8.2760 -8.2760 -8.0344 -8.0344 -7.8837 -7.8837 -7.6949 -7.6949 -7.6255 -7.6255 -6.0049 -6.0049 -5.1651 -5.1651 -5.1293 -5.1293 -4.2692 -4.2692 -3.0041 -3.0041 -1.1394 -1.1394 -0.6400 -0.6400 -0.5117 -0.5117 -0.3106 -0.3106 -0.1394 -0.1394 0.6075 0.6075 1.4702 1.4702 1.9245 1.9245 2.0697 2.0697 2.2169 2.2169 2.3080 2.3080 2.6142 2.6142 2.7593 2.7593 2.9493 2.9493 3.3504 3.3504 3.5252 3.5252 3.5898 3.5898 3.7434 3.7434 3.9755 3.9755 5.7440 5.7440 6.0459 6.0459 6.0833 6.0833 7.1668 7.1668 7.4577 7.4577 7.7507 7.7507 7.9454 7.9454 8.3318 8.3318 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 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 =-0.5000-0.0544 0.3050 ( 9981 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2899 -21.2899 -11.1914 -11.1912 -10.5459 -10.5458 -8.2756 -8.2732 -8.0615 -8.0609 -7.9113 -7.9099 -7.7310 -7.7305 -7.6207 -7.6204 -6.0070 -5.9858 -5.1707 -5.1440 -5.1280 -5.1096 -4.1999 -4.1920 -2.9794 -2.9735 -1.1576 -1.1568 -0.6880 -0.6865 -0.4715 -0.4697 -0.3085 -0.3062 -0.0259 -0.0224 0.5357 0.5366 1.4991 1.5059 1.9310 1.9380 1.9442 1.9494 2.1801 2.1870 2.3189 2.3358 2.6724 2.6750 2.8010 2.8181 2.9219 2.9315 3.2579 3.2691 3.4660 3.4783 3.6354 3.6431 3.8007 3.8097 3.9170 3.9236 5.7438 5.7475 6.0035 6.0227 6.0766 6.0962 7.0878 7.0907 7.4525 7.4551 7.6824 7.6861 7.9005 7.9027 8.2545 8.2609 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 0.9994 0.9992 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 =-0.5000-0.0544-0.4478 ( 9944 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1885 -11.1885 -10.5302 -10.5302 -8.2675 -8.2675 -8.1031 -8.1031 -7.9308 -7.9308 -7.7580 -7.7580 -7.6197 -7.6197 -5.9882 -5.9882 -5.1476 -5.1476 -5.1116 -5.1116 -4.1216 -4.1216 -2.9508 -2.9508 -1.1907 -1.1907 -0.6978 -0.6978 -0.4228 -0.4228 -0.2942 -0.2942 0.0778 0.0778 0.4562 0.4562 1.5464 1.5464 1.7703 1.7703 1.9758 1.9758 2.1744 2.1744 2.3722 2.3722 2.6607 2.6607 2.8585 2.8585 2.8994 2.8994 3.1714 3.1714 3.4347 3.4347 3.6827 3.6827 3.8649 3.8649 3.8972 3.8972 5.7454 5.7454 5.9820 5.9820 6.0695 6.0695 6.9903 6.9903 7.4647 7.4647 7.6713 7.6713 7.8187 7.8187 8.3211 8.3211 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 0.9993 0.9993 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 =-0.5000 0.1970 0.0270 ( 9971 PWs) bands (ev): -59.1363 -59.1363 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1833 -11.1828 -10.5285 -10.5279 -8.3294 -8.3279 -8.1579 -8.1568 -7.8492 -7.8483 -7.7082 -7.7071 -7.6200 -7.6182 -6.0113 -6.0092 -5.1691 -5.1681 -5.1435 -5.1358 -4.0723 -4.0618 -2.8669 -2.8611 -1.1535 -1.1517 -0.8125 -0.8116 -0.5399 -0.5375 -0.2714 -0.2688 -0.0602 -0.0573 0.5719 0.5783 1.3699 1.3724 1.7805 1.7836 2.0975 2.1061 2.1766 2.1862 2.3578 2.3672 2.6126 2.6210 2.7613 2.7739 3.0604 3.0717 3.2550 3.2727 3.4758 3.4923 3.5969 3.6042 3.7658 3.7748 3.9579 3.9725 5.8297 5.8463 5.9396 5.9581 6.1103 6.1319 7.1539 7.1591 7.3746 7.3779 7.4602 7.4682 7.6814 7.6881 8.3997 8.4042 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 0.7437 0.4627 0.0009 0.0002 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 =-0.5000 0.1970 0.2780 ( 9947 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1787 -11.1782 -10.5169 -10.5163 -8.3163 -8.3155 -8.1565 -8.1555 -7.8827 -7.8820 -7.7208 -7.7204 -7.6794 -7.6773 -6.0037 -5.9872 -5.1627 -5.1554 -5.1196 -5.1054 -4.0322 -4.0288 -2.8291 -2.8220 -1.1686 -1.1671 -0.6150 -0.6124 -0.5500 -0.5464 -0.2585 -0.2532 -0.1832 -0.1765 0.6164 0.6240 1.4082 1.4144 1.8153 1.8251 1.9021 1.9107 2.1235 2.1379 2.3362 2.3415 2.5662 2.5793 2.7823 2.7973 3.0004 3.0105 3.3552 3.3603 3.4442 3.4702 3.5606 3.5806 3.7980 3.8153 3.8948 3.9109 5.8017 5.8142 5.9584 5.9742 6.0451 6.0652 7.0843 7.0903 7.4169 7.4248 7.4744 7.4769 7.9636 7.9776 8.3460 8.3532 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 0.9580 0.9008 0.0002 0.0001 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 =-0.5000 0.1970-0.4748 ( 9948 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2897 -21.2897 -11.1756 -11.1750 -10.5007 -10.4999 -8.3155 -8.3147 -8.1516 -8.1508 -7.9374 -7.9368 -7.7761 -7.7753 -7.6713 -7.6691 -5.9823 -5.9740 -5.1350 -5.1319 -5.1078 -5.0963 -3.9418 -3.9408 -2.8111 -2.8082 -1.2172 -1.2157 -0.6624 -0.6593 -0.5020 -0.5007 -0.2891 -0.2855 -0.0733 -0.0669 0.5925 0.5998 1.3889 1.3939 1.7932 1.8002 1.9200 1.9245 2.0405 2.0539 2.3660 2.3857 2.4638 2.4735 2.8112 2.8224 3.0367 3.0493 3.3407 3.3480 3.3761 3.4013 3.6728 3.6855 3.8245 3.8374 3.9056 3.9237 5.8195 5.8369 5.9371 5.9557 6.0181 6.0424 6.9809 6.9878 7.4415 7.4458 7.5611 7.5656 7.8307 7.8330 8.5279 8.5362 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 0.8600 0.6320 0.0011 0.0003 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 =-0.5000 0.1970-0.2239 ( 9966 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1803 -11.1796 -10.5126 -10.5119 -8.3304 -8.3289 -8.1500 -8.1488 -7.9052 -7.9039 -7.7553 -7.7546 -7.6222 -7.6199 -5.9994 -5.9856 -5.1574 -5.1387 -5.1278 -5.1151 -3.9838 -3.9753 -2.8479 -2.8457 -1.2092 -1.2079 -0.8015 -0.7994 -0.5423 -0.5411 -0.2974 -0.2950 0.0425 0.0454 0.5432 0.5493 1.3602 1.3626 1.7770 1.7845 2.0621 2.0726 2.1489 2.1546 2.3339 2.3392 2.4941 2.5053 2.7923 2.8049 3.1072 3.1220 3.3109 3.3273 3.4048 3.4327 3.6769 3.6834 3.8230 3.8332 3.9325 3.9495 5.8353 5.8576 5.9378 5.9546 6.0896 6.1119 6.9923 6.9988 7.3673 7.3699 7.5424 7.5494 7.6393 7.6509 8.4698 8.4749 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 0.6580 0.2729 0.0010 0.0003 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 =-0.5000-0.5574 0.1082 ( 9948 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4916 -32.4916 -21.2899 -21.2899 -11.1720 -11.1720 -10.4930 -10.4930 -8.3944 -8.3944 -8.2569 -8.2569 -7.8008 -7.8008 -7.7155 -7.7155 -7.6370 -7.6370 -6.0161 -6.0161 -5.1746 -5.1746 -5.1479 -5.1479 -3.8522 -3.8522 -2.7170 -2.7170 -1.1700 -1.1700 -1.0222 -1.0222 -0.4900 -0.4900 -0.1782 -0.1782 -0.0660 -0.0660 0.5434 0.5434 1.2728 1.2728 1.5376 1.5376 2.1902 2.1902 2.3075 2.3075 2.3693 2.3693 2.5847 2.5847 2.7938 2.7938 3.0111 3.0111 3.1807 3.1807 3.3401 3.3401 3.8353 3.8353 3.8502 3.8502 3.9077 3.9077 5.8498 5.8498 5.9600 5.9600 6.1254 6.1254 7.0761 7.0761 7.1968 7.1968 7.4232 7.4232 7.5211 7.5211 8.6232 8.6232 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 0.3983 0.3983 0.0002 0.0002 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 =-0.5000-0.5574 0.3591 ( 9940 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2898 -21.2898 -11.1670 -11.1669 -10.4811 -10.4810 -8.3720 -8.3714 -8.2565 -8.2565 -7.8331 -7.8309 -7.7615 -7.7599 -7.6912 -7.6896 -5.9970 -5.9862 -5.1493 -5.1470 -5.1247 -5.1115 -3.8093 -3.8078 -2.6841 -2.6810 -1.2093 -1.2078 -0.8527 -0.8492 -0.5144 -0.5116 -0.2461 -0.2401 -0.1241 -0.1174 0.6123 0.6147 1.2538 1.2552 1.6249 1.6336 2.0711 2.0851 2.1987 2.2026 2.3150 2.3224 2.4248 2.4326 2.7741 2.7832 3.1300 3.1312 3.2780 3.2978 3.3428 3.3610 3.6814 3.6831 3.8588 3.8603 3.9818 3.9869 5.8497 5.8536 5.9599 5.9693 6.0597 6.0683 6.9566 6.9589 7.2952 7.2978 7.4887 7.4991 7.7184 7.7344 8.5845 8.5893 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 0.4001 0.3348 0.0002 0.0001 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 =-0.5000-0.5574-0.3937 ( 9932 PWs) bands (ev): -59.1362 -59.1362 -33.5775 -33.5775 -32.8381 -32.8381 -32.4917 -32.4917 -21.2897 -21.2897 -11.1618 -11.1618 -10.4688 -10.4688 -8.3526 -8.3526 -8.2487 -8.2487 -7.8582 -7.8582 -7.7974 -7.7974 -7.7585 -7.7585 -5.9682 -5.9682 -5.1228 -5.1228 -5.0891 -5.0891 -3.7637 -3.7637 -2.6491 -2.6491 -1.2193 -1.2193 -0.5892 -0.5892 -0.5761 -0.5761 -0.4027 -0.4027 -0.1460 -0.1460 0.6786 0.6786 1.2315 1.2315 1.7682 1.7682 1.9450 1.9450 2.0989 2.0989 2.1388 2.1388 2.4405 2.4405 2.8358 2.8358 3.1893 3.1893 3.2791 3.2791 3.3437 3.3437 3.6350 3.6350 3.8412 3.8412 4.0212 4.0212 5.8573 5.8573 5.9757 5.9757 6.0006 6.0006 6.9061 6.9061 7.3107 7.3107 7.5506 7.5506 8.0345 8.0345 8.8018 8.8018 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 0.2760 0.2760 0.0001 0.0001 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 5.8442 ev ! total energy = -379.78054701 Ry Harris-Foulkes estimate = -379.78054702 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.93122251 Ry hartree contribution = 111.92362291 Ry xc contribution = -84.29801365 Ry ewald contribution = -235.47416860 Ry smearing contrib. (-TS) = -0.00076516 Ry convergence has been achieved in 13 iterations Writing output data file RbVP2S7.save init_run : 15.91s CPU 9.30s WALL ( 1 calls) electrons : 444.48s CPU 261.46s WALL ( 1 calls) Called by init_run: wfcinit : 12.42s CPU 6.64s WALL ( 1 calls) potinit : 0.54s CPU 0.50s WALL ( 1 calls) Called by electrons: c_bands : 339.52s CPU 204.99s WALL ( 14 calls) sum_band : 88.65s CPU 47.68s WALL ( 14 calls) v_of_rho : 0.86s CPU 0.47s WALL ( 14 calls) v_h : 0.06s CPU 0.03s WALL ( 14 calls) v_xc : 0.80s CPU 0.44s WALL ( 14 calls) newd : 15.12s CPU 8.15s WALL ( 14 calls) mix_rho : 0.70s CPU 0.35s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.15s CPU 0.69s WALL ( 1044 calls) cegterg : 322.90s CPU 196.39s WALL ( 504 calls) Called by sum_band: sum_band:bec : 21.18s CPU 10.67s WALL ( 504 calls) addusdens : 10.52s CPU 6.56s WALL ( 14 calls) Called by *egterg: h_psi : 233.09s CPU 134.63s WALL ( 1928 calls) s_psi : 22.62s CPU 12.82s WALL ( 1928 calls) g_psi : 0.17s CPU 0.12s WALL ( 1388 calls) cdiaghg : 51.07s CPU 37.02s WALL ( 1856 calls) cegterg:over : 9.14s CPU 6.33s WALL ( 1388 calls) cegterg:upda : 7.10s CPU 4.26s WALL ( 1388 calls) cegterg:last : 1.57s CPU 1.41s WALL ( 504 calls) cdiaghg:chol : 2.21s CPU 1.65s WALL ( 1856 calls) cdiaghg:inve : 1.32s CPU 1.01s WALL ( 1856 calls) cdiaghg:para : 2.88s CPU 2.20s WALL ( 3712 calls) Called by h_psi: h_psi:vloc : 184.41s CPU 107.14s WALL ( 1928 calls) h_psi:vnl : 48.39s CPU 27.31s WALL ( 1928 calls) add_vuspsi : 28.87s CPU 16.12s WALL ( 1928 calls) General routines calbec : 28.15s CPU 15.69s WALL ( 2432 calls) fft : 3.32s CPU 1.79s WALL ( 428 calls) ffts : 0.22s CPU 0.10s WALL ( 112 calls) fftw : 213.70s CPU 122.45s WALL ( 547436 calls) interpolate : 0.67s CPU 0.34s WALL ( 112 calls) Parallel routines fft_scatter : 144.80s CPU 82.95s WALL ( 547976 calls) PWSCF : 7m50.87s CPU 4m49.17s WALL This run was terminated on: 16:10:15 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=