Program PWSCF v.5.1.1 starts on 29Nov2015 at 1:43:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 130 56 15 6314 1763 263 Max 131 57 16 6320 1789 268 Sum 6271 2705 763 303215 85265 12781 bravais-lattice index = 14 lattice parameter (alat) = 14.9601 a.u. unit-cell volume = 1838.4417 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.960055 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.635656 celldm(5)= 0.635656 celldm(6)= 0.635656 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.635656 0.771973 0.000000 ) a(3) = ( 0.635656 0.300007 0.711293 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.823417 -0.546363 ) b(2) = ( 0.000000 1.295383 -0.546363 ) b(3) = ( 0.000000 0.000000 1.405891 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d 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 1183 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 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: E 1 -E -1 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 0.3514727), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7029454), wk = 0.0156250 k( 4) = ( 0.0000000 0.3238457 -0.1365909), wk = 0.0312500 k( 5) = ( 0.0000000 0.3238457 0.2148818), wk = 0.0312500 k( 6) = ( 0.0000000 0.3238457 -0.8395363), wk = 0.0312500 k( 7) = ( 0.0000000 0.3238457 -0.4880636), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6476913 0.2731817), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6476913 0.6246545), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6476913 -0.4297637), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2058543 -0.1365909), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2058543 0.2148818), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2058543 -0.8395363), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2058543 -0.4880636), wk = 0.0312500 k( 15) = ( 0.2500000 0.1179913 -0.2731817), wk = 0.0312500 k( 16) = ( 0.2500000 0.1179913 0.0782910), wk = 0.0312500 k( 17) = ( 0.2500000 0.1179913 -0.9761272), wk = 0.0312500 k( 18) = ( 0.2500000 0.1179913 -0.6246545), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8535456 0.1365909), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8535456 0.4880636), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8535456 -0.5663546), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8535456 -0.2148818), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5297000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5297000 0.3514727), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5297000 -0.7029454), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5297000 -0.3514727), wk = 0.0312500 k( 27) = ( -0.5000000 0.4117087 0.2731817), wk = 0.0156250 k( 28) = ( -0.5000000 0.4117087 0.6246545), wk = 0.0312500 k( 29) = ( -0.5000000 0.4117087 -0.4297637), wk = 0.0156250 k( 30) = ( -0.5000000 0.7355543 0.1365909), wk = 0.0312500 k( 31) = ( -0.5000000 0.7355543 0.4880636), wk = 0.0312500 k( 32) = ( -0.5000000 0.7355543 -0.5663546), wk = 0.0312500 k( 33) = ( -0.5000000 0.7355543 -0.2148818), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2359826 0.5463635), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2359826 0.8978362), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2359826 -0.1565820), 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: 303215 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 85265 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 450, 86) NL pseudopotentials 0.80 Mb ( 225, 232) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.05 Mb ( 6320) G-vector shells 0.04 Mb ( 5339) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 450, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.61 Mb ( 232, 2, 86) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.99604, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 52.6 secs per-process dynamical memory: 90.7 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 105.7 secs total energy = -469.15007545 Ry Harris-Foulkes estimate = -471.13453098 Ry estimated scf accuracy < 4.14850548 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 6.2 total cpu time spent up to now is 180.4 secs total energy = -469.82852389 Ry Harris-Foulkes estimate = -473.83992338 Ry estimated scf accuracy < 25.71546031 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-03, avg # of iterations = 4.8 total cpu time spent up to now is 237.0 secs total energy = -470.92704852 Ry Harris-Foulkes estimate = -471.01742899 Ry estimated scf accuracy < 1.95531211 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 2.9 total cpu time spent up to now is 281.1 secs total energy = -470.90451146 Ry Harris-Foulkes estimate = -471.04106719 Ry estimated scf accuracy < 3.25571294 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.2 total cpu time spent up to now is 320.2 secs total energy = -470.83681026 Ry Harris-Foulkes estimate = -470.95407443 Ry estimated scf accuracy < 0.50553955 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 5.1 total cpu time spent up to now is 379.6 secs total energy = -470.86981557 Ry Harris-Foulkes estimate = -471.00804717 Ry estimated scf accuracy < 1.28328320 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 2.6 total cpu time spent up to now is 422.1 secs total energy = -470.94588780 Ry Harris-Foulkes estimate = -470.94655505 Ry estimated scf accuracy < 0.00986211 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 4.6 total cpu time spent up to now is 486.1 secs total energy = -470.94776167 Ry Harris-Foulkes estimate = -470.94800685 Ry estimated scf accuracy < 0.01076887 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 527.4 secs total energy = -470.94713928 Ry Harris-Foulkes estimate = -470.94788815 Ry estimated scf accuracy < 0.00798707 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 566.2 secs total energy = -470.94733316 Ry Harris-Foulkes estimate = -470.94746194 Ry estimated scf accuracy < 0.00455212 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 606.0 secs total energy = -470.94730317 Ry Harris-Foulkes estimate = -470.94745965 Ry estimated scf accuracy < 0.00408442 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 644.8 secs total energy = -470.94740069 Ry Harris-Foulkes estimate = -470.94741608 Ry estimated scf accuracy < 0.00094323 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.8 total cpu time spent up to now is 685.0 secs total energy = -470.94741590 Ry Harris-Foulkes estimate = -470.94741808 Ry estimated scf accuracy < 0.00002781 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.86E-08, avg # of iterations = 4.0 total cpu time spent up to now is 735.0 secs total energy = -470.94742062 Ry Harris-Foulkes estimate = -470.94742220 Ry estimated scf accuracy < 0.00001112 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.3 total cpu time spent up to now is 780.4 secs total energy = -470.94742176 Ry Harris-Foulkes estimate = -470.94742170 Ry estimated scf accuracy < 0.00000050 Ry iteration # 16 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-10, avg # of iterations = 3.1 total cpu time spent up to now is 827.9 secs total energy = -470.94742186 Ry Harris-Foulkes estimate = -470.94742182 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.5 total cpu time spent up to now is 872.3 secs total energy = -470.94742190 Ry Harris-Foulkes estimate = -470.94742189 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 2.6 total cpu time spent up to now is 923.1 secs total energy = -470.94742193 Ry Harris-Foulkes estimate = -470.94742191 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 3.8 total cpu time spent up to now is 968.1 secs total energy = -470.94742194 Ry Harris-Foulkes estimate = -470.94742194 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1016.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10625 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8065 -36.8065 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7434 -35.7434 -35.7385 -35.7385 -6.1097 -6.1097 -4.9170 -4.9170 -3.9586 -3.9586 -3.9568 -3.9568 -3.8980 -3.8980 -3.8951 -3.8951 -1.6728 -1.6728 0.4598 0.4598 1.6492 1.6492 1.8610 1.8610 2.0931 2.0931 2.3007 2.3007 2.4750 2.4750 2.5888 2.5888 3.3279 3.3279 4.6705 4.6705 4.7479 4.7479 4.7920 4.7920 4.8463 4.8463 4.9255 4.9255 5.2625 5.2625 5.4909 5.4909 5.9706 5.9706 6.6295 6.6295 6.6916 6.6916 6.7171 6.7171 6.7286 6.7286 6.7685 6.7685 6.8964 6.8964 7.0239 7.0239 7.0551 7.0551 8.1975 8.1975 8.2396 8.2396 8.5920 8.5920 8.8468 8.8468 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 0.8036 0.8036 0.0003 0.0003 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 0.3515 ( 10659 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7389 -35.7389 -5.8989 -5.8989 -4.7963 -4.7963 -4.3700 -4.3697 -4.0748 -4.0735 -4.0301 -4.0290 -3.9795 -3.9792 -1.4291 -1.4289 0.4026 0.4029 1.7568 1.7632 1.9374 1.9406 2.0478 2.0539 2.6804 2.6830 3.1043 3.1139 3.5524 3.5692 3.7316 3.7477 3.9776 3.9881 4.3865 4.4047 4.6612 4.6660 4.7848 4.8024 4.9278 4.9389 5.0770 5.0866 5.1717 5.1794 5.4534 5.4635 5.8689 5.8752 6.3111 6.3157 6.6181 6.6263 6.7005 6.7054 6.8500 6.8535 6.9651 6.9668 7.0511 7.0568 7.1093 7.1177 8.0934 8.0981 8.1945 8.2000 8.3984 8.4029 8.5845 8.5910 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 0.9920 0.9897 0.0255 0.0226 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 0.0000-0.7029 ( 10656 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4934 -5.4934 -4.9653 -4.9653 -4.5706 -4.5706 -4.2517 -4.2517 -4.1380 -4.1380 -4.1060 -4.1060 -1.2075 -1.2075 0.3811 0.3811 2.0180 2.0180 2.1568 2.1568 2.7634 2.7634 2.9619 2.9619 2.9865 2.9865 3.5460 3.5460 4.0794 4.0794 4.1277 4.1277 4.2451 4.2451 4.2876 4.2876 4.6025 4.6025 4.8388 4.8388 5.0426 5.0426 5.1712 5.1712 5.3346 5.3346 5.5279 5.5279 6.0308 6.0308 6.2372 6.2372 6.6542 6.6542 6.8925 6.8925 6.9533 6.9533 7.0942 7.0942 7.1695 7.1695 7.8188 7.8188 8.3882 8.3882 8.4056 8.4056 8.5242 8.5242 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 0.8451 0.8451 0.0590 0.0590 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 0.3238-0.1366 ( 10659 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7389 -35.7389 -5.8989 -5.8989 -4.7963 -4.7963 -4.3700 -4.3697 -4.0748 -4.0735 -4.0301 -4.0290 -3.9795 -3.9792 -1.4291 -1.4289 0.4026 0.4029 1.7568 1.7632 1.9374 1.9406 2.0478 2.0539 2.6804 2.6830 3.1043 3.1139 3.5524 3.5692 3.7316 3.7477 3.9776 3.9881 4.3865 4.4047 4.6612 4.6660 4.7848 4.8024 4.9278 4.9389 5.0770 5.0866 5.1717 5.1794 5.4534 5.4635 5.8689 5.8752 6.3111 6.3157 6.6181 6.6263 6.7005 6.7054 6.8500 6.8535 6.9651 6.9668 7.0511 7.0568 7.1093 7.1177 8.0934 8.0981 8.1945 8.2000 8.3984 8.4029 8.5845 8.5910 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 0.9920 0.9897 0.0255 0.0226 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 0.3238 0.2149 ( 10627 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.8682 -5.8681 -4.8522 -4.8522 -4.2906 -4.2900 -4.1217 -4.1212 -4.0893 -4.0889 -3.9694 -3.9691 -1.3960 -1.3958 0.4459 0.4465 1.8181 1.8219 2.0044 2.0235 2.0743 2.0913 2.6168 2.6194 3.1339 3.1431 3.4992 3.5109 3.8561 3.8750 4.1090 4.1232 4.3210 4.3268 4.4420 4.4566 4.7563 4.7626 4.8619 4.8721 4.9504 4.9799 5.1873 5.1928 5.4714 5.4753 5.8117 5.8233 6.0902 6.0986 6.7024 6.7066 6.7347 6.7383 6.8124 6.8149 6.9649 6.9680 7.0502 7.0616 7.1631 7.1718 7.9587 7.9660 8.3055 8.3112 8.3558 8.3825 8.4264 8.4495 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 0.9995 0.9994 0.0260 0.0208 0.0001 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 0.3238-0.8395 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4972 -5.4971 -4.7555 -4.7554 -4.5995 -4.5990 -4.4471 -4.4466 -4.2588 -4.2585 -4.0510 -4.0508 -1.0781 -1.0777 0.5056 0.5065 1.8879 1.8926 2.3757 2.3834 2.4229 2.4319 2.8950 2.8993 3.2424 3.2472 3.4245 3.4292 4.0171 4.0289 4.0686 4.1003 4.2776 4.3010 4.3374 4.3726 4.4886 4.5313 4.7201 4.7327 4.9200 4.9238 5.2732 5.2774 5.4515 5.4649 5.6954 5.7161 5.9032 5.9181 6.3847 6.3879 6.5356 6.5382 6.7566 6.7605 6.9830 6.9849 7.0791 7.0826 7.2115 7.2154 7.7829 7.7858 8.2907 8.2978 8.4698 8.4879 8.5613 8.5734 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 0.0070 0.0061 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 0.3238-0.4881 ( 10654 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.5607 -5.5606 -4.6650 -4.6644 -4.5959 -4.5956 -4.4392 -4.4388 -4.1715 -4.1712 -4.1398 -4.1395 -1.1287 -1.1282 0.5007 0.5015 1.9026 1.9076 2.1882 2.1896 2.3433 2.3455 2.7587 2.7644 3.5203 3.5324 3.6513 3.6619 3.8172 3.8305 4.0062 4.0248 4.2707 4.2857 4.4199 4.4513 4.4962 4.5274 4.8313 4.8415 4.9604 4.9664 5.2662 5.2748 5.4712 5.4838 5.7007 5.7205 6.1256 6.1356 6.3440 6.3537 6.5516 6.5549 6.7183 6.7219 7.0062 7.0098 7.0560 7.0622 7.0936 7.0990 8.0453 8.0544 8.2232 8.2319 8.4215 8.4269 8.6881 8.6987 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 0.0013 0.0010 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 = 0.0000-0.6477 0.2732 ( 10656 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4934 -5.4934 -4.9653 -4.9653 -4.5706 -4.5706 -4.2517 -4.2517 -4.1380 -4.1380 -4.1060 -4.1060 -1.2075 -1.2075 0.3811 0.3811 2.0180 2.0180 2.1568 2.1568 2.7634 2.7634 2.9619 2.9619 2.9865 2.9865 3.5460 3.5460 4.0794 4.0794 4.1277 4.1277 4.2451 4.2451 4.2876 4.2876 4.6025 4.6025 4.8388 4.8388 5.0426 5.0426 5.1712 5.1712 5.3346 5.3346 5.5279 5.5279 6.0308 6.0308 6.2372 6.2372 6.6542 6.6542 6.8925 6.8925 6.9533 6.9533 7.0942 7.0942 7.1695 7.1695 7.8188 7.8188 8.3882 8.3882 8.4056 8.4056 8.5242 8.5242 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 0.8451 0.8451 0.0590 0.0590 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 = 0.0000-0.6477 0.6247 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4918 -5.4917 -4.7527 -4.7524 -4.6423 -4.6419 -4.4509 -4.4504 -4.2205 -4.2202 -4.0427 -4.0424 -1.1104 -1.1100 0.5390 0.5397 1.9282 1.9323 2.3589 2.3628 2.4479 2.4522 2.7267 2.7324 3.3053 3.3126 3.5862 3.5951 3.8874 3.8968 4.0439 4.0588 4.2498 4.2614 4.3509 4.3740 4.5637 4.5761 4.7913 4.7962 4.9611 4.9708 5.2429 5.2604 5.4424 5.4492 5.6974 5.7097 5.8340 5.8402 6.3564 6.3597 6.6258 6.6285 6.6906 6.6934 7.0139 7.0166 7.0472 7.0500 7.0854 7.0912 7.9775 7.9871 8.2042 8.2128 8.4151 8.4214 8.5685 8.5816 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 0.0007 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6477-0.4298 ( 10646 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4085 -5.4085 -4.8993 -4.8993 -4.6491 -4.6491 -4.3911 -4.3911 -4.2337 -4.2337 -4.0461 -4.0461 -1.1104 -1.1104 0.5170 0.5170 2.0219 2.0219 2.2777 2.2777 2.8587 2.8587 3.0927 3.0927 3.2476 3.2476 3.5295 3.5295 3.9042 3.9042 3.9968 3.9968 4.1762 4.1762 4.3241 4.3241 4.3914 4.3914 4.6695 4.6695 4.9268 4.9268 5.0642 5.0642 5.1401 5.1401 5.4430 5.4430 5.7651 5.7651 6.3482 6.3482 6.7011 6.7011 6.8411 6.8411 6.9641 6.9641 7.0944 7.0944 7.1438 7.1438 7.7786 7.7786 8.2325 8.2325 8.5095 8.5095 8.6607 8.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0275 0.0275 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 = 0.2500-0.2059-0.1366 ( 10659 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7389 -35.7389 -5.8989 -5.8989 -4.7963 -4.7963 -4.3700 -4.3697 -4.0748 -4.0735 -4.0301 -4.0290 -3.9795 -3.9792 -1.4291 -1.4289 0.4026 0.4029 1.7568 1.7632 1.9374 1.9406 2.0478 2.0539 2.6804 2.6830 3.1043 3.1139 3.5524 3.5692 3.7316 3.7477 3.9776 3.9881 4.3865 4.4047 4.6612 4.6660 4.7848 4.8024 4.9278 4.9389 5.0770 5.0866 5.1717 5.1794 5.4534 5.4635 5.8689 5.8752 6.3111 6.3157 6.6181 6.6263 6.7005 6.7054 6.8500 6.8535 6.9651 6.9668 7.0511 7.0568 7.1093 7.1177 8.0934 8.0981 8.1945 8.2000 8.3984 8.4029 8.5845 8.5910 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 0.9920 0.9897 0.0255 0.0226 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 = 0.2500-0.2059 0.2149 ( 10627 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.8682 -5.8681 -4.8522 -4.8522 -4.2906 -4.2900 -4.1217 -4.1212 -4.0893 -4.0889 -3.9694 -3.9691 -1.3960 -1.3958 0.4459 0.4465 1.8181 1.8219 2.0044 2.0235 2.0743 2.0913 2.6168 2.6194 3.1339 3.1431 3.4992 3.5109 3.8561 3.8750 4.1090 4.1232 4.3210 4.3268 4.4420 4.4566 4.7563 4.7626 4.8619 4.8721 4.9504 4.9799 5.1873 5.1928 5.4714 5.4753 5.8117 5.8233 6.0902 6.0986 6.7024 6.7066 6.7347 6.7383 6.8124 6.8149 6.9649 6.9680 7.0502 7.0616 7.1631 7.1718 7.9587 7.9660 8.3055 8.3112 8.3558 8.3825 8.4264 8.4495 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 0.9995 0.9994 0.0260 0.0208 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2059-0.8395 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4918 -5.4917 -4.7527 -4.7524 -4.6423 -4.6419 -4.4509 -4.4504 -4.2205 -4.2202 -4.0427 -4.0424 -1.1104 -1.1100 0.5390 0.5397 1.9282 1.9323 2.3589 2.3628 2.4479 2.4522 2.7267 2.7324 3.3053 3.3126 3.5862 3.5951 3.8874 3.8968 4.0439 4.0588 4.2498 4.2614 4.3509 4.3740 4.5637 4.5761 4.7913 4.7962 4.9611 4.9708 5.2429 5.2604 5.4424 5.4492 5.6974 5.7097 5.8340 5.8402 6.3564 6.3597 6.6258 6.6285 6.6906 6.6934 7.0139 7.0166 7.0472 7.0500 7.0854 7.0912 7.9775 7.9871 8.2042 8.2128 8.4151 8.4214 8.5685 8.5816 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 0.0007 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2059-0.4881 ( 10654 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.5607 -5.5606 -4.6650 -4.6644 -4.5959 -4.5956 -4.4392 -4.4388 -4.1715 -4.1712 -4.1398 -4.1395 -1.1287 -1.1282 0.5007 0.5015 1.9026 1.9076 2.1882 2.1896 2.3433 2.3455 2.7587 2.7644 3.5203 3.5324 3.6513 3.6619 3.8172 3.8305 4.0062 4.0248 4.2707 4.2857 4.4199 4.4513 4.4962 4.5274 4.8313 4.8415 4.9604 4.9664 5.2662 5.2748 5.4712 5.4838 5.7007 5.7205 6.1256 6.1356 6.3440 6.3537 6.5516 6.5549 6.7183 6.7219 7.0062 7.0098 7.0560 7.0622 7.0936 7.0990 8.0453 8.0544 8.2232 8.2319 8.4215 8.4269 8.6881 8.6987 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 0.0013 0.0010 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 0.1180-0.2732 ( 10627 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.8682 -5.8681 -4.8522 -4.8522 -4.2906 -4.2900 -4.1217 -4.1212 -4.0893 -4.0889 -3.9694 -3.9691 -1.3960 -1.3958 0.4459 0.4465 1.8181 1.8219 2.0044 2.0235 2.0743 2.0913 2.6168 2.6194 3.1339 3.1431 3.4992 3.5109 3.8561 3.8750 4.1090 4.1232 4.3210 4.3268 4.4420 4.4566 4.7563 4.7626 4.8619 4.8721 4.9504 4.9799 5.1873 5.1928 5.4714 5.4753 5.8117 5.8233 6.0902 6.0986 6.7024 6.7066 6.7347 6.7383 6.8124 6.8149 6.9649 6.9680 7.0502 7.0616 7.1631 7.1718 7.9587 7.9660 8.3055 8.3112 8.3558 8.3825 8.4264 8.4495 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 0.9995 0.9994 0.0260 0.0208 0.0001 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 0.1180 0.0783 ( 10676 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8065 -36.8065 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7434 -35.7434 -35.7386 -35.7386 -6.0184 -6.0184 -5.0813 -5.0813 -3.9593 -3.9576 -3.9521 -3.9503 -3.9084 -3.9057 -3.9010 -3.8982 -1.6227 -1.6226 0.4924 0.4933 1.9016 1.9178 2.0036 2.0053 2.1392 2.1528 2.3576 2.3787 2.3797 2.3806 2.6690 2.6914 3.4660 3.4667 4.4554 4.4633 4.5131 4.5178 4.5957 4.6017 4.8706 4.8758 4.8860 4.8980 5.2052 5.2064 5.3997 5.4000 5.4593 5.4609 6.3541 6.3586 6.6814 6.6854 6.7167 6.7182 6.7227 6.7233 6.8940 6.8944 6.9394 6.9396 7.0437 7.0489 7.0891 7.0968 8.0599 8.0795 8.0854 8.1020 8.6345 8.6432 8.8758 8.8829 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 0.8305 0.8260 0.1480 0.1462 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1180-0.9761 ( 10637 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7688 -5.7688 -5.0137 -5.0136 -4.4128 -4.4124 -4.0973 -4.0964 -4.0016 -4.0009 -3.9385 -3.9383 -1.3606 -1.3604 0.4344 0.4347 1.8797 1.8988 2.0491 2.0719 2.3707 2.3719 2.7655 2.7669 3.1641 3.1704 3.4771 3.4859 3.5860 3.6043 3.9613 3.9822 4.1705 4.1980 4.5608 4.5784 4.6751 4.6893 4.8634 4.8748 5.0664 5.0843 5.1626 5.1775 5.2479 5.2652 5.5906 5.6268 5.9399 5.9423 6.6505 6.6546 6.7672 6.7692 6.8960 6.8989 6.9470 6.9512 7.0941 7.1008 7.2591 7.2632 7.9282 7.9351 8.0718 8.0781 8.2097 8.2153 8.5575 8.5641 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 0.8077 0.7737 0.0906 0.0678 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 0.1180-0.6247 ( 10645 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4591 -5.4591 -4.8783 -4.8780 -4.6940 -4.6936 -4.2879 -4.2877 -4.1901 -4.1899 -4.0669 -4.0668 -1.1604 -1.1603 0.4479 0.4481 1.9600 1.9622 2.3100 2.3153 2.7344 2.7411 2.8953 2.9040 3.2800 3.2831 3.6117 3.6166 3.9495 3.9593 4.0624 4.0888 4.2229 4.2314 4.3152 4.3283 4.4298 4.4521 4.6628 4.6773 4.9491 4.9931 5.0889 5.1505 5.2317 5.2739 5.5444 5.5529 5.8437 5.8526 6.3003 6.3007 6.6990 6.7025 6.8523 6.8571 6.9891 6.9991 7.0729 7.0815 7.1552 7.1565 7.9065 7.9111 8.1086 8.1147 8.4158 8.4243 8.5909 8.6040 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 0.9905 0.9866 0.0045 0.0022 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 = 0.2500-0.8535 0.1366 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4972 -5.4971 -4.7555 -4.7554 -4.5995 -4.5990 -4.4471 -4.4466 -4.2588 -4.2585 -4.0510 -4.0508 -1.0781 -1.0777 0.5056 0.5065 1.8879 1.8926 2.3757 2.3834 2.4229 2.4319 2.8950 2.8993 3.2424 3.2472 3.4245 3.4292 4.0171 4.0289 4.0686 4.1003 4.2776 4.3010 4.3374 4.3726 4.4886 4.5313 4.7201 4.7327 4.9200 4.9238 5.2732 5.2774 5.4515 5.4649 5.6954 5.7161 5.9032 5.9181 6.3847 6.3879 6.5356 6.5382 6.7566 6.7605 6.9830 6.9849 7.0791 7.0826 7.2115 7.2154 7.7829 7.7858 8.2907 8.2978 8.4698 8.4879 8.5613 8.5734 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 0.0070 0.0061 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 = 0.2500-0.8535 0.4881 ( 10637 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7688 -5.7688 -5.0137 -5.0136 -4.4128 -4.4124 -4.0973 -4.0964 -4.0016 -4.0009 -3.9385 -3.9383 -1.3606 -1.3604 0.4344 0.4347 1.8797 1.8988 2.0491 2.0719 2.3707 2.3719 2.7655 2.7669 3.1641 3.1704 3.4771 3.4859 3.5860 3.6043 3.9613 3.9822 4.1705 4.1980 4.5608 4.5784 4.6751 4.6893 4.8634 4.8748 5.0664 5.0843 5.1626 5.1775 5.2479 5.2652 5.5906 5.6268 5.9399 5.9423 6.6505 6.6546 6.7672 6.7692 6.8960 6.8989 6.9470 6.9512 7.0941 7.1008 7.2591 7.2632 7.9282 7.9351 8.0718 8.0781 8.2097 8.2153 8.5575 8.5641 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 0.8077 0.7737 0.0906 0.0678 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 = 0.2500-0.8535-0.5664 ( 10643 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7197 -5.7196 -5.0856 -5.0856 -4.3565 -4.3560 -4.1401 -4.1396 -4.0099 -4.0096 -3.9612 -3.9609 -1.3301 -1.3299 0.4823 0.4827 1.9263 1.9383 2.0651 2.0810 2.5205 2.5225 2.6968 2.7022 3.1929 3.1973 3.4881 3.5015 3.8025 3.8120 3.9957 4.0161 4.1238 4.1338 4.2747 4.2797 4.4938 4.5095 4.7784 4.8138 5.0052 5.0130 5.1158 5.1255 5.2628 5.2778 5.5759 5.6026 5.9172 5.9192 6.7198 6.7236 6.7616 6.7630 6.8536 6.8551 6.9589 6.9605 7.0898 7.0989 7.2812 7.2861 7.8269 7.8348 8.1177 8.1256 8.2928 8.3013 8.4336 8.4429 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 0.9896 0.9884 0.0398 0.0355 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 = 0.2500-0.8535-0.2149 ( 10638 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4100 -5.4099 -4.8258 -4.8255 -4.6749 -4.6742 -4.5257 -4.5252 -4.1664 -4.1662 -4.0336 -4.0334 -1.0630 -1.0626 0.5469 0.5477 1.9149 1.9185 2.4142 2.4181 2.6451 2.6483 2.8684 2.8788 3.2779 3.2824 3.4686 3.4735 3.6434 3.6599 4.1871 4.1999 4.2439 4.2668 4.4012 4.4317 4.5196 4.5398 4.6737 4.6963 4.8937 4.8993 5.0365 5.0388 5.4522 5.4590 5.6338 5.6449 5.8243 5.8428 6.3925 6.3969 6.6002 6.6025 6.7018 6.7054 7.0093 7.0112 7.0953 7.0994 7.1604 7.1624 7.8230 7.8300 8.1953 8.2050 8.4863 8.4986 8.5940 8.6071 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 0.0010 0.0009 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 = 0.2500-0.5297 0.0000 ( 10654 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.5607 -5.5606 -4.6650 -4.6644 -4.5959 -4.5956 -4.4392 -4.4388 -4.1715 -4.1712 -4.1398 -4.1395 -1.1287 -1.1282 0.5007 0.5015 1.9026 1.9076 2.1882 2.1896 2.3433 2.3455 2.7587 2.7644 3.5203 3.5324 3.6513 3.6619 3.8172 3.8305 4.0062 4.0248 4.2707 4.2857 4.4199 4.4513 4.4962 4.5274 4.8313 4.8415 4.9604 4.9664 5.2662 5.2748 5.4712 5.4838 5.7007 5.7205 6.1256 6.1356 6.3440 6.3537 6.5516 6.5549 6.7183 6.7219 7.0062 7.0098 7.0560 7.0622 7.0936 7.0990 8.0453 8.0544 8.2232 8.2319 8.4215 8.4269 8.6881 8.6987 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 0.0013 0.0010 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 = 0.2500-0.5297 0.3515 ( 10645 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4591 -5.4591 -4.8783 -4.8780 -4.6940 -4.6936 -4.2879 -4.2877 -4.1901 -4.1899 -4.0669 -4.0668 -1.1604 -1.1603 0.4479 0.4481 1.9600 1.9622 2.3100 2.3153 2.7344 2.7411 2.8953 2.9040 3.2800 3.2831 3.6117 3.6166 3.9495 3.9593 4.0624 4.0888 4.2229 4.2314 4.3152 4.3283 4.4298 4.4521 4.6628 4.6773 4.9491 4.9931 5.0889 5.1505 5.2317 5.2739 5.5444 5.5529 5.8437 5.8526 6.3003 6.3007 6.6990 6.7025 6.8523 6.8571 6.9891 6.9991 7.0729 7.0815 7.1552 7.1565 7.9065 7.9111 8.1086 8.1147 8.4158 8.4243 8.5909 8.6040 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 0.9905 0.9866 0.0045 0.0022 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 = 0.2500-0.5297-0.7029 ( 10638 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4100 -5.4099 -4.8258 -4.8255 -4.6749 -4.6742 -4.5257 -4.5252 -4.1664 -4.1662 -4.0336 -4.0334 -1.0630 -1.0626 0.5469 0.5477 1.9149 1.9185 2.4142 2.4181 2.6451 2.6483 2.8684 2.8788 3.2779 3.2824 3.4686 3.4735 3.6434 3.6599 4.1871 4.1999 4.2439 4.2668 4.4012 4.4317 4.5196 4.5398 4.6737 4.6963 4.8937 4.8993 5.0365 5.0388 5.4522 5.4590 5.6338 5.6449 5.8243 5.8428 6.3925 6.3969 6.6002 6.6025 6.7018 6.7054 7.0093 7.0112 7.0953 7.0994 7.1604 7.1624 7.8230 7.8300 8.1953 8.2050 8.4863 8.4986 8.5940 8.6071 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 0.0010 0.0009 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 = 0.2500-0.5297-0.3515 ( 10645 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4591 -5.4591 -4.8783 -4.8780 -4.6940 -4.6936 -4.2879 -4.2877 -4.1901 -4.1899 -4.0669 -4.0668 -1.1604 -1.1603 0.4479 0.4481 1.9600 1.9622 2.3100 2.3153 2.7344 2.7411 2.8953 2.9040 3.2800 3.2831 3.6117 3.6166 3.9495 3.9593 4.0624 4.0888 4.2229 4.2314 4.3152 4.3283 4.4298 4.4521 4.6628 4.6773 4.9491 4.9931 5.0889 5.1505 5.2317 5.2739 5.5444 5.5529 5.8437 5.8526 6.3003 6.3007 6.6990 6.7025 6.8523 6.8571 6.9891 6.9991 7.0729 7.0815 7.1552 7.1565 7.9065 7.9111 8.1086 8.1147 8.4158 8.4243 8.5909 8.6040 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 0.9905 0.9866 0.0045 0.0022 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 0.4117 0.2732 ( 10656 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4934 -5.4934 -4.9653 -4.9653 -4.5706 -4.5706 -4.2517 -4.2517 -4.1380 -4.1380 -4.1060 -4.1060 -1.2075 -1.2075 0.3811 0.3811 2.0180 2.0180 2.1568 2.1568 2.7634 2.7634 2.9619 2.9619 2.9865 2.9865 3.5460 3.5460 4.0794 4.0794 4.1277 4.1277 4.2451 4.2451 4.2876 4.2876 4.6025 4.6025 4.8388 4.8388 5.0426 5.0426 5.1712 5.1712 5.3346 5.3346 5.5279 5.5279 6.0308 6.0308 6.2372 6.2372 6.6542 6.6542 6.8925 6.8925 6.9533 6.9533 7.0942 7.0942 7.1695 7.1695 7.8188 7.8188 8.3882 8.3882 8.4056 8.4056 8.5242 8.5242 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 0.8451 0.8451 0.0590 0.0590 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 0.4117 0.6247 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4972 -5.4971 -4.7555 -4.7554 -4.5995 -4.5990 -4.4471 -4.4466 -4.2588 -4.2585 -4.0510 -4.0508 -1.0781 -1.0777 0.5056 0.5065 1.8879 1.8926 2.3757 2.3834 2.4229 2.4319 2.8950 2.8993 3.2424 3.2472 3.4245 3.4292 4.0171 4.0289 4.0686 4.1003 4.2776 4.3010 4.3374 4.3726 4.4886 4.5313 4.7201 4.7327 4.9200 4.9238 5.2732 5.2774 5.4515 5.4649 5.6954 5.7161 5.9032 5.9181 6.3847 6.3879 6.5356 6.5382 6.7566 6.7605 6.9830 6.9849 7.0791 7.0826 7.2115 7.2154 7.7829 7.7858 8.2907 8.2978 8.4698 8.4879 8.5613 8.5734 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 0.0070 0.0061 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 0.4117-0.4298 ( 10646 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4085 -5.4085 -4.8993 -4.8993 -4.6491 -4.6491 -4.3911 -4.3911 -4.2337 -4.2337 -4.0461 -4.0461 -1.1104 -1.1104 0.5170 0.5170 2.0219 2.0219 2.2777 2.2777 2.8587 2.8587 3.0927 3.0927 3.2476 3.2476 3.5295 3.5295 3.9042 3.9042 3.9968 3.9968 4.1762 4.1762 4.3241 4.3241 4.3914 4.3914 4.6695 4.6695 4.9268 4.9268 5.0642 5.0642 5.1401 5.1401 5.4430 5.4430 5.7651 5.7651 6.3482 6.3482 6.7011 6.7011 6.8411 6.8411 6.9641 6.9641 7.0944 7.0944 7.1438 7.1438 7.7786 7.7786 8.2325 8.2325 8.5095 8.5095 8.6607 8.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0275 0.0275 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 0.7356 0.1366 ( 10649 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4918 -5.4917 -4.7527 -4.7524 -4.6423 -4.6419 -4.4509 -4.4504 -4.2205 -4.2202 -4.0427 -4.0424 -1.1104 -1.1100 0.5390 0.5397 1.9282 1.9323 2.3589 2.3628 2.4479 2.4522 2.7267 2.7324 3.3053 3.3126 3.5862 3.5951 3.8874 3.8968 4.0439 4.0588 4.2498 4.2614 4.3509 4.3740 4.5637 4.5761 4.7913 4.7962 4.9611 4.9708 5.2429 5.2604 5.4424 5.4492 5.6974 5.7097 5.8340 5.8402 6.3564 6.3597 6.6258 6.6285 6.6906 6.6934 7.0139 7.0166 7.0472 7.0500 7.0854 7.0912 7.9775 7.9871 8.2042 8.2128 8.4151 8.4214 8.5685 8.5816 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 0.0007 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7356 0.4881 ( 10637 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7688 -5.7688 -5.0137 -5.0136 -4.4128 -4.4124 -4.0973 -4.0964 -4.0016 -4.0009 -3.9385 -3.9383 -1.3606 -1.3604 0.4344 0.4347 1.8797 1.8988 2.0491 2.0719 2.3707 2.3719 2.7655 2.7669 3.1641 3.1704 3.4771 3.4859 3.5860 3.6043 3.9613 3.9822 4.1705 4.1980 4.5608 4.5784 4.6751 4.6893 4.8634 4.8748 5.0664 5.0843 5.1626 5.1775 5.2479 5.2652 5.5906 5.6268 5.9399 5.9423 6.6505 6.6546 6.7672 6.7692 6.8960 6.8989 6.9470 6.9512 7.0941 7.1008 7.2591 7.2632 7.9282 7.9351 8.0718 8.0781 8.2097 8.2153 8.5575 8.5641 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 0.8077 0.7737 0.0906 0.0678 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 0.7356-0.5664 ( 10643 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7197 -5.7196 -5.0856 -5.0856 -4.3565 -4.3560 -4.1401 -4.1396 -4.0099 -4.0096 -3.9612 -3.9609 -1.3301 -1.3299 0.4823 0.4827 1.9263 1.9383 2.0651 2.0810 2.5205 2.5225 2.6968 2.7022 3.1929 3.1973 3.4881 3.5015 3.8025 3.8120 3.9957 4.0161 4.1238 4.1338 4.2747 4.2797 4.4938 4.5095 4.7784 4.8138 5.0052 5.0130 5.1158 5.1255 5.2628 5.2778 5.5759 5.6026 5.9172 5.9192 6.7198 6.7236 6.7616 6.7630 6.8536 6.8551 6.9589 6.9605 7.0898 7.0989 7.2812 7.2861 7.8269 7.8348 8.1177 8.1256 8.2928 8.3013 8.4336 8.4429 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 0.9896 0.9884 0.0398 0.0355 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 0.7356-0.2149 ( 10638 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7393 -35.7392 -5.4100 -5.4099 -4.8258 -4.8255 -4.6749 -4.6742 -4.5257 -4.5252 -4.1664 -4.1662 -4.0336 -4.0334 -1.0630 -1.0626 0.5469 0.5477 1.9149 1.9185 2.4142 2.4181 2.6451 2.6483 2.8684 2.8788 3.2779 3.2824 3.4686 3.4735 3.6434 3.6599 4.1871 4.1999 4.2439 4.2668 4.4012 4.4317 4.5196 4.5398 4.6737 4.6963 4.8937 4.8993 5.0365 5.0388 5.4522 5.4590 5.6338 5.6449 5.8243 5.8428 6.3925 6.3969 6.6002 6.6025 6.7018 6.7054 7.0093 7.0112 7.0953 7.0994 7.1604 7.1624 7.8230 7.8300 8.1953 8.2050 8.4863 8.4986 8.5940 8.6071 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 0.0010 0.0009 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 =-0.5000-0.2360 0.5464 ( 10646 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8028 -36.8028 -35.8052 -35.8052 -35.8018 -35.8018 -35.7427 -35.7427 -35.7392 -35.7392 -5.4085 -5.4085 -4.8993 -4.8993 -4.6491 -4.6491 -4.3911 -4.3911 -4.2337 -4.2337 -4.0461 -4.0461 -1.1104 -1.1104 0.5170 0.5170 2.0219 2.0219 2.2777 2.2777 2.8587 2.8587 3.0927 3.0927 3.2476 3.2476 3.5295 3.5295 3.9042 3.9042 3.9968 3.9968 4.1762 4.1762 4.3241 4.3241 4.3914 4.3914 4.6695 4.6695 4.9268 4.9268 5.0642 5.0642 5.1401 5.1401 5.4430 5.4430 5.7651 5.7651 6.3482 6.3482 6.7011 6.7011 6.8411 6.8411 6.9641 6.9641 7.0944 7.0944 7.1438 7.1438 7.7786 7.7786 8.2325 8.2325 8.5095 8.5095 8.6606 8.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0275 0.0275 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 =-0.5000-0.2360 0.8978 ( 10643 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8064 -36.8064 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7431 -35.7431 -35.7388 -35.7388 -5.7197 -5.7196 -5.0856 -5.0856 -4.3565 -4.3560 -4.1401 -4.1396 -4.0099 -4.0096 -3.9612 -3.9609 -1.3301 -1.3299 0.4823 0.4827 1.9263 1.9383 2.0651 2.0810 2.5205 2.5225 2.6968 2.7022 3.1929 3.1973 3.4881 3.5015 3.8025 3.8120 3.9957 4.0161 4.1238 4.1338 4.2747 4.2797 4.4938 4.5095 4.7784 4.8138 5.0052 5.0130 5.1158 5.1255 5.2628 5.2778 5.5759 5.6026 5.9172 5.9192 6.7198 6.7236 6.7616 6.7630 6.8536 6.8551 6.9589 6.9605 7.0898 7.0989 7.2812 7.2861 7.8269 7.8348 8.1177 8.1256 8.2928 8.3013 8.4336 8.4429 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 0.9896 0.9884 0.0398 0.0355 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 =-0.5000-0.2360-0.1566 ( 10734 PWs) bands (ev): -64.7663 -64.7663 -64.7615 -64.7615 -36.8065 -36.8065 -36.8027 -36.8027 -35.8052 -35.8052 -35.8018 -35.8018 -35.7435 -35.7435 -35.7386 -35.7386 -5.8875 -5.8875 -5.2802 -5.2802 -3.9519 -3.9519 -3.9502 -3.9502 -3.9122 -3.9122 -3.9097 -3.9097 -1.5818 -1.5818 0.5405 0.5405 1.9974 1.9974 2.2321 2.2321 2.3259 2.3259 2.3824 2.3824 2.5225 2.5225 2.7028 2.7028 3.5588 3.5588 4.0734 4.0734 4.5406 4.5406 4.5878 4.5878 4.6110 4.6110 4.6415 4.6415 4.9486 4.9486 5.2149 5.2149 5.4504 5.4504 6.2825 6.2825 6.6804 6.6804 6.7237 6.7237 6.7399 6.7399 6.8945 6.8945 6.9658 6.9658 7.0329 7.0329 7.0908 7.0908 7.9124 7.9124 7.9390 7.9390 8.6054 8.6054 8.8813 8.8813 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 0.8251 0.8251 0.0243 0.0243 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9156 ev ! total energy = -470.94742196 Ry Harris-Foulkes estimate = -470.94742195 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -319.99521826 Ry hartree contribution = 182.86439540 Ry xc contribution = -78.26465854 Ry ewald contribution = -255.55150662 Ry smearing contrib. (-TS) = -0.00043393 Ry convergence has been achieved in 20 iterations Writing output data file CrSiTe3.save init_run : 27.83s CPU 36.48s WALL ( 1 calls) electrons : 947.52s CPU 964.62s WALL ( 1 calls) Called by init_run: wfcinit : 14.63s CPU 15.80s WALL ( 1 calls) potinit : 1.08s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 708.94s CPU 720.09s WALL ( 20 calls) sum_band : 217.42s CPU 220.49s WALL ( 20 calls) v_of_rho : 1.52s CPU 2.23s WALL ( 21 calls) v_h : 0.15s CPU 0.16s WALL ( 21 calls) v_xc : 1.36s CPU 1.79s WALL ( 21 calls) newd : 18.99s CPU 19.31s WALL ( 21 calls) mix_rho : 0.98s CPU 2.35s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.23s CPU 1.53s WALL ( 1476 calls) cegterg : 686.65s CPU 697.57s WALL ( 720 calls) Called by sum_band: sum_band:bec : 4.70s CPU 4.83s WALL ( 720 calls) addusdens : 10.28s CPU 10.29s WALL ( 20 calls) Called by *egterg: h_psi : 475.70s CPU 482.28s WALL ( 2774 calls) s_psi : 28.81s CPU 28.87s WALL ( 2774 calls) g_psi : 0.53s CPU 0.57s WALL ( 2018 calls) cdiaghg : 105.89s CPU 105.84s WALL ( 2738 calls) cegterg:over : 36.31s CPU 35.95s WALL ( 2018 calls) cegterg:upda : 11.57s CPU 12.10s WALL ( 2018 calls) cegterg:last : 6.60s CPU 6.77s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 406.91s CPU 411.95s WALL ( 2774 calls) h_psi:vnl : 67.91s CPU 69.29s WALL ( 2774 calls) add_vuspsi : 26.88s CPU 27.58s WALL ( 2774 calls) General routines calbec : 57.41s CPU 58.01s WALL ( 3494 calls) fft : 2.98s CPU 4.48s WALL ( 635 calls) ffts : 0.18s CPU 0.37s WALL ( 164 calls) fftw : 423.75s CPU 426.00s WALL ( 715224 calls) interpolate : 1.02s CPU 1.22s WALL ( 164 calls) Parallel routines fft_scatter : 258.55s CPU 259.83s WALL ( 716023 calls) PWSCF : 16m31.36s CPU 17m20.37s WALL This run was terminated on: 2: 0:56 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=