Program PWSCF v.5.1.1 starts on 20Oct2015 at 15:34:49 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 43 36 10 1344 1051 166 Max 44 37 11 1348 1068 171 Sum 2075 1771 519 64587 50821 8105 bravais-lattice index = 14 lattice parameter (alat) = 11.3321 a.u. unit-cell volume = 1247.4092 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 11.332120 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.273456 celldm(5)= -0.273456 celldm(6)= -0.273456 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.273456 0.961885 0.000000 ) a(3) = ( -0.273456 -0.362033 0.891153 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.284291 0.422350 ) b(2) = ( 0.000000 1.039626 0.422350 ) b(3) = ( 0.000000 0.000000 1.122141 ) PseudoPot. # 1 for S read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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) As 5.00 74.92160 As( 1.00) Tl 13.00 204.38330 Tl( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2244282), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4488565), wk = 0.0160000 k( 4) = ( 0.0000000 0.2079251 0.0844699), wk = 0.0160000 k( 5) = ( 0.0000000 0.2079251 0.3088982), wk = 0.0160000 k( 6) = ( 0.0000000 0.2079251 0.5333264), wk = 0.0160000 k( 7) = ( 0.0000000 0.2079251 -0.3643865), wk = 0.0160000 k( 8) = ( 0.0000000 0.2079251 -0.1399583), wk = 0.0160000 k( 9) = ( 0.0000000 0.4158503 0.1689399), wk = 0.0160000 k( 10) = ( 0.0000000 0.4158503 0.3933681), wk = 0.0160000 k( 11) = ( 0.0000000 0.4158503 0.6177964), wk = 0.0160000 k( 12) = ( 0.0000000 0.4158503 -0.2799166), wk = 0.0160000 k( 13) = ( 0.0000000 0.4158503 -0.0554884), wk = 0.0160000 k( 14) = ( 0.2000000 0.0568583 0.0844699), wk = 0.0160000 k( 15) = ( 0.2000000 0.0568583 0.3088982), wk = 0.0160000 k( 16) = ( 0.2000000 0.0568583 0.5333264), wk = 0.0160000 k( 17) = ( 0.2000000 0.0568583 -0.3643865), wk = 0.0160000 k( 18) = ( 0.2000000 0.0568583 -0.1399583), wk = 0.0160000 k( 19) = ( 0.2000000 0.2647834 0.1689399), wk = 0.0160000 k( 20) = ( 0.2000000 0.2647834 0.3933681), wk = 0.0160000 k( 21) = ( 0.2000000 0.2647834 0.6177964), wk = 0.0160000 k( 22) = ( 0.2000000 0.2647834 -0.2799166), wk = 0.0160000 k( 23) = ( 0.2000000 0.2647834 -0.0554884), wk = 0.0160000 k( 24) = ( 0.2000000 0.4727086 0.2534098), wk = 0.0160000 k( 25) = ( 0.2000000 0.4727086 0.4778381), wk = 0.0160000 k( 26) = ( 0.2000000 0.4727086 0.7022663), wk = 0.0160000 k( 27) = ( 0.2000000 0.4727086 -0.1954467), wk = 0.0160000 k( 28) = ( 0.2000000 0.4727086 0.0289816), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3589920 -0.0844699), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3589920 0.1399583), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3589920 0.3643865), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3589920 -0.5333264), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3589920 -0.3088982), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1510668 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1510668 0.2244282), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1510668 0.4488565), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1510668 -0.4488565), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1510668 -0.2244282), wk = 0.0160000 k( 39) = ( 0.4000000 0.1137166 0.1689399), wk = 0.0160000 k( 40) = ( 0.4000000 0.1137166 0.3933681), wk = 0.0160000 k( 41) = ( 0.4000000 0.1137166 0.6177964), wk = 0.0160000 k( 42) = ( 0.4000000 0.1137166 -0.2799166), wk = 0.0160000 k( 43) = ( 0.4000000 0.1137166 -0.0554884), wk = 0.0160000 k( 44) = ( 0.4000000 0.3216417 0.2534098), wk = 0.0160000 k( 45) = ( 0.4000000 0.3216417 0.4778381), wk = 0.0160000 k( 46) = ( 0.4000000 0.3216417 0.7022663), wk = 0.0160000 k( 47) = ( 0.4000000 0.3216417 -0.1954467), wk = 0.0160000 k( 48) = ( 0.4000000 0.3216417 0.0289816), wk = 0.0160000 k( 49) = ( 0.4000000 0.5295669 0.3378798), wk = 0.0160000 k( 50) = ( 0.4000000 0.5295669 0.5623080), wk = 0.0160000 k( 51) = ( 0.4000000 0.5295669 0.7867363), wk = 0.0160000 k( 52) = ( 0.4000000 0.5295669 -0.1109767), wk = 0.0160000 k( 53) = ( 0.4000000 0.5295669 0.1134515), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3021337 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3021337 0.2244282), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3021337 0.4488565), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3021337 -0.4488565), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3021337 -0.2244282), wk = 0.0160000 k( 59) = ( 0.4000000 -0.0942085 0.0844699), wk = 0.0160000 k( 60) = ( 0.4000000 -0.0942085 0.3088982), wk = 0.0160000 k( 61) = ( 0.4000000 -0.0942085 0.5333264), wk = 0.0160000 k( 62) = ( 0.4000000 -0.0942085 -0.3643865), wk = 0.0160000 k( 63) = ( 0.4000000 -0.0942085 -0.1399583), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 64587 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 50821 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 282, 74) NL pseudopotentials 0.47 Mb ( 141, 218) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1345) G-vector shells 0.01 Mb ( 1101) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 282, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.49 Mb ( 218, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 61.99373, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 50.8 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.9 secs total energy = -432.76057631 Ry Harris-Foulkes estimate = -432.92771799 Ry estimated scf accuracy < 0.40347235 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 155.6 secs total energy = -432.77444553 Ry Harris-Foulkes estimate = -432.81690917 Ry estimated scf accuracy < 0.16813964 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 4.4 total cpu time spent up to now is 208.4 secs total energy = -431.68696697 Ry Harris-Foulkes estimate = -433.26721441 Ry estimated scf accuracy < 204.79035738 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 4.0 total cpu time spent up to now is 257.7 secs total energy = -432.80696971 Ry Harris-Foulkes estimate = -432.81101261 Ry estimated scf accuracy < 0.12370857 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 290.3 secs total energy = -432.80331042 Ry Harris-Foulkes estimate = -432.81656460 Ry estimated scf accuracy < 0.63139755 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 322.3 secs total energy = -432.80969671 Ry Harris-Foulkes estimate = -432.80980194 Ry estimated scf accuracy < 0.00247306 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 5.7 total cpu time spent up to now is 368.1 secs total energy = -432.80876252 Ry Harris-Foulkes estimate = -432.81098288 Ry estimated scf accuracy < 0.10878214 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 2.1 total cpu time spent up to now is 403.5 secs total energy = -432.80993696 Ry Harris-Foulkes estimate = -432.80994831 Ry estimated scf accuracy < 0.00197423 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 432.0 secs total energy = -432.80994629 Ry Harris-Foulkes estimate = -432.80996337 Ry estimated scf accuracy < 0.00217224 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 460.8 secs total energy = -432.80996066 Ry Harris-Foulkes estimate = -432.80996759 Ry estimated scf accuracy < 0.00119551 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 489.3 secs total energy = -432.80996558 Ry Harris-Foulkes estimate = -432.80996881 Ry estimated scf accuracy < 0.00058427 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 520.7 secs total energy = -432.80996345 Ry Harris-Foulkes estimate = -432.80997004 Ry estimated scf accuracy < 0.00039284 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 549.2 secs total energy = -432.80996878 Ry Harris-Foulkes estimate = -432.80996830 Ry estimated scf accuracy < 0.00000673 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 582.9 secs total energy = -432.80996898 Ry Harris-Foulkes estimate = -432.80997002 Ry estimated scf accuracy < 0.00006723 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 615.9 secs total energy = -432.80996988 Ry Harris-Foulkes estimate = -432.80996969 Ry estimated scf accuracy < 0.00000044 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 648.5 secs total energy = -432.80996997 Ry Harris-Foulkes estimate = -432.80996992 Ry estimated scf accuracy < 0.00000187 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 681.4 secs total energy = -432.80997004 Ry Harris-Foulkes estimate = -432.80997001 Ry estimated scf accuracy < 0.00000083 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 713.0 secs total energy = -432.80997008 Ry Harris-Foulkes estimate = -432.80997005 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 744.6 secs total energy = -432.80997010 Ry Harris-Foulkes estimate = -432.80997009 Ry estimated scf accuracy < 0.00000036 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 776.3 secs total energy = -432.80997010 Ry Harris-Foulkes estimate = -432.80997011 Ry estimated scf accuracy < 0.00000033 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 807.9 secs total energy = -432.80997011 Ry Harris-Foulkes estimate = -432.80997011 Ry estimated scf accuracy < 0.00000024 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 843.5 secs total energy = -432.80997009 Ry Harris-Foulkes estimate = -432.80997013 Ry estimated scf accuracy < 0.00000164 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 877.2 secs total energy = -432.80997009 Ry Harris-Foulkes estimate = -432.80997014 Ry estimated scf accuracy < 0.00000234 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 910.2 secs total energy = -432.80997011 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000024 Ry iteration # 25 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 941.8 secs total energy = -432.80997011 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000028 Ry iteration # 26 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 973.1 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000012 Ry iteration # 27 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1004.8 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000017 Ry iteration # 28 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1036.0 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 1.6 total cpu time spent up to now is 1065.8 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1097.4 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000001 Ry iteration # 31 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1132.1 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1165.9 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000025 Ry iteration # 33 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1200.0 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000017 Ry iteration # 34 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1233.4 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000001 Ry iteration # 35 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1265.8 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000006 Ry iteration # 36 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1298.9 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000005 Ry iteration # 37 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1331.4 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1363.6 secs total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 0.00000002 Ry iteration # 39 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1395.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6351 PWs) bands (ev): -7.5626 -7.5626 -5.4662 -5.4662 -5.4408 -5.4408 -5.0854 -5.0854 -5.0854 -5.0854 -5.0561 -5.0561 -5.0362 -5.0362 -4.7705 -4.7705 -4.7218 -4.7218 -2.9544 -2.9544 -2.9483 -2.9483 -2.9377 -2.9377 -2.9066 -2.9066 -2.8448 -2.8448 -2.8373 -2.8373 -2.7948 -2.7948 -2.7819 -2.7819 -2.7284 -2.7284 -2.0658 -2.0658 1.1079 1.1079 1.7561 1.7561 1.8071 1.8071 2.7217 2.7217 2.7504 2.7504 3.0775 3.0775 4.2610 4.2610 4.5635 4.5635 4.6953 4.6953 5.7301 5.7301 5.8516 5.8516 6.6703 6.6703 8.6545 8.6545 8.9195 8.9195 9.5600 9.5600 10.9361 10.9361 11.3331 11.3331 11.4567 11.4568 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 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 0.2244 ( 6358 PWs) bands (ev): -7.5225 -7.5211 -5.4913 -5.4712 -5.4342 -5.4153 -5.0886 -5.0847 -5.0834 -5.0791 -5.0602 -5.0519 -5.0424 -5.0343 -4.8494 -4.8053 -4.7567 -4.7322 -2.9674 -2.9594 -2.9581 -2.9393 -2.9321 -2.9301 -2.9081 -2.8986 -2.8730 -2.8724 -2.8465 -2.8264 -2.8111 -2.7938 -2.7899 -2.7879 -2.7522 -2.7259 -2.0385 -2.0347 0.9604 0.9653 1.5621 1.5713 1.7875 1.7904 2.7724 2.7834 3.0181 3.0302 3.2881 3.2896 4.2098 4.2770 4.9230 4.9629 5.0568 5.0650 5.5921 5.6089 5.7952 5.7988 6.4348 6.4529 8.4843 8.6728 8.8872 9.1722 9.3656 9.5242 10.2079 10.4999 10.8574 10.8722 11.0706 11.1823 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 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 0.4489 ( 6360 PWs) bands (ev): -7.4513 -7.4502 -5.5286 -5.5131 -5.3980 -5.3860 -5.0897 -5.0849 -5.0820 -5.0768 -5.0560 -5.0494 -5.0426 -5.0387 -4.9283 -4.8960 -4.7929 -4.7794 -2.9785 -2.9741 -2.9590 -2.9483 -2.9368 -2.9271 -2.9044 -2.8938 -2.8866 -2.8753 -2.8566 -2.8338 -2.8308 -2.8217 -2.8090 -2.8025 -2.7464 -2.7317 -1.9923 -1.9911 0.6875 0.6898 1.3354 1.3393 1.8635 1.8668 2.8863 2.8966 3.3564 3.3672 3.7540 3.7591 4.5337 4.5642 5.1256 5.1678 5.2092 5.2633 5.5303 5.5494 5.8748 5.9085 6.2976 6.3011 8.0492 8.2423 8.7175 8.7575 9.0329 9.2204 10.0283 10.1849 10.5058 10.5349 10.8165 10.8200 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 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 0.2079 0.0845 ( 6358 PWs) bands (ev): -7.5225 -7.5211 -5.4913 -5.4712 -5.4342 -5.4153 -5.0886 -5.0847 -5.0834 -5.0791 -5.0602 -5.0519 -5.0424 -5.0343 -4.8494 -4.8053 -4.7567 -4.7322 -2.9674 -2.9594 -2.9581 -2.9393 -2.9321 -2.9301 -2.9081 -2.8986 -2.8730 -2.8724 -2.8465 -2.8264 -2.8111 -2.7938 -2.7899 -2.7879 -2.7522 -2.7259 -2.0385 -2.0347 0.9604 0.9653 1.5621 1.5713 1.7875 1.7904 2.7724 2.7834 3.0181 3.0302 3.2881 3.2896 4.2098 4.2770 4.9230 4.9629 5.0568 5.0650 5.5921 5.6089 5.7952 5.7988 6.4348 6.4529 8.4843 8.6728 8.8872 9.1722 9.3656 9.5242 10.2079 10.4999 10.8574 10.8722 11.0706 11.1823 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 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 0.2079 0.3089 ( 6373 PWs) bands (ev): -7.4754 -7.4744 -5.4898 -5.4699 -5.4245 -5.4056 -5.0878 -5.0834 -5.0731 -5.0728 -5.0612 -5.0503 -5.0438 -5.0376 -4.8955 -4.8791 -4.7974 -4.7681 -2.9757 -2.9630 -2.9576 -2.9453 -2.9400 -2.9193 -2.9098 -2.9042 -2.8831 -2.8637 -2.8583 -2.8482 -2.8204 -2.8167 -2.8075 -2.7828 -2.7578 -2.7456 -2.0529 -2.0249 0.8990 0.8996 1.4254 1.4331 1.5301 1.5392 2.8793 2.8820 3.4711 3.4894 3.6735 3.6934 4.6921 4.6995 4.8716 4.8751 5.1706 5.1733 5.4518 5.5081 6.0960 6.1400 6.2250 6.2653 7.7962 8.2898 8.8309 9.0777 9.3215 9.4324 9.8601 10.0338 10.0715 10.1254 10.4750 10.6818 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 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 0.2079 0.5333 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 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 0.2079-0.3644 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 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 0.2079-0.1400 ( 6341 PWs) bands (ev): -7.4966 -7.4940 -5.5158 -5.4902 -5.4555 -5.4219 -5.0928 -5.0852 -5.0842 -5.0788 -5.0627 -5.0492 -5.0459 -5.0308 -4.8809 -4.8276 -4.7630 -4.7310 -2.9716 -2.9634 -2.9575 -2.9414 -2.9374 -2.9197 -2.9042 -2.9021 -2.8877 -2.8622 -2.8524 -2.8375 -2.8135 -2.7966 -2.7887 -2.7718 -2.7363 -2.7215 -1.9681 -1.9592 0.9062 0.9129 1.6483 1.6723 2.0635 2.0799 2.4772 2.4982 2.7278 2.7414 3.2217 3.2457 4.1737 4.2113 4.8676 4.9518 5.3711 5.3777 5.5231 5.6336 5.6962 5.7154 6.4433 6.4755 8.5299 8.7638 9.2714 9.4594 9.5888 9.7869 10.2132 10.4022 10.8303 10.9002 11.0255 11.0796 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 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 0.4159 0.1689 ( 6360 PWs) bands (ev): -7.4513 -7.4502 -5.5286 -5.5131 -5.3980 -5.3860 -5.0897 -5.0849 -5.0820 -5.0768 -5.0560 -5.0494 -5.0426 -5.0387 -4.9283 -4.8960 -4.7929 -4.7794 -2.9785 -2.9741 -2.9590 -2.9483 -2.9368 -2.9271 -2.9044 -2.8938 -2.8866 -2.8753 -2.8566 -2.8338 -2.8308 -2.8217 -2.8090 -2.8025 -2.7464 -2.7317 -1.9923 -1.9911 0.6875 0.6898 1.3354 1.3393 1.8635 1.8668 2.8863 2.8966 3.3564 3.3672 3.7540 3.7591 4.5337 4.5642 5.1256 5.1678 5.2092 5.2633 5.5303 5.5494 5.8748 5.9085 6.2976 6.3011 8.0492 8.2423 8.7175 8.7575 9.0329 9.2204 10.0283 10.1849 10.5058 10.5349 10.8166 10.8200 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 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 0.4159 0.3934 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 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 0.4159 0.6178 ( 6356 PWs) bands (ev): -7.3659 -7.3659 -5.5768 -5.5662 -5.4523 -5.4421 -5.0894 -5.0855 -5.0787 -5.0719 -5.0546 -5.0527 -5.0303 -5.0235 -4.9780 -4.9746 -4.8146 -4.8083 -2.9770 -2.9763 -2.9565 -2.9553 -2.9441 -2.9326 -2.9137 -2.8953 -2.8881 -2.8731 -2.8471 -2.8450 -2.8218 -2.8131 -2.7902 -2.7856 -2.7582 -2.7521 -1.8946 -1.8536 0.6854 0.6915 1.3263 1.3295 1.7887 1.7950 2.9570 2.9780 3.1671 3.1749 3.8628 3.8726 4.4927 4.5024 4.5486 4.5789 5.4300 5.4439 5.6914 5.7127 6.0753 6.0848 6.4250 6.4301 8.3711 8.6105 9.0191 9.2031 9.5540 9.5749 9.7871 9.9201 10.2195 10.4005 10.6697 10.6740 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 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 0.4159-0.2799 ( 6370 PWs) bands (ev): -7.3755 -7.3736 -5.5884 -5.5713 -5.4694 -5.4442 -5.0928 -5.0866 -5.0784 -5.0722 -5.0628 -5.0512 -5.0347 -5.0249 -4.9718 -4.9447 -4.8086 -4.7851 -2.9738 -2.9697 -2.9650 -2.9531 -2.9385 -2.9242 -2.9148 -2.9046 -2.8831 -2.8727 -2.8452 -2.8394 -2.8160 -2.8084 -2.7827 -2.7735 -2.7726 -2.7372 -1.8462 -1.8430 0.6938 0.6980 1.3870 1.3999 2.2050 2.2120 2.3691 2.3846 2.9989 3.0359 3.7786 3.8055 4.1620 4.1942 4.7323 4.7962 5.5896 5.6233 5.7335 5.7938 5.9310 5.9735 6.3031 6.3409 8.9231 9.1005 9.1769 9.3083 9.4759 9.5828 9.7767 10.0023 10.3047 10.5765 10.7069 10.9987 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 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 0.4159-0.0555 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0569 0.0845 ( 6358 PWs) bands (ev): -7.5225 -7.5211 -5.4913 -5.4712 -5.4342 -5.4153 -5.0886 -5.0847 -5.0834 -5.0791 -5.0602 -5.0519 -5.0424 -5.0343 -4.8494 -4.8053 -4.7567 -4.7322 -2.9674 -2.9594 -2.9581 -2.9393 -2.9321 -2.9301 -2.9081 -2.8986 -2.8730 -2.8724 -2.8465 -2.8264 -2.8111 -2.7938 -2.7899 -2.7879 -2.7522 -2.7259 -2.0385 -2.0347 0.9604 0.9653 1.5621 1.5713 1.7875 1.7904 2.7724 2.7834 3.0181 3.0302 3.2881 3.2896 4.2098 4.2770 4.9230 4.9629 5.0568 5.0650 5.5921 5.6089 5.7952 5.7988 6.4348 6.4529 8.4843 8.6728 8.8872 9.1722 9.3656 9.5242 10.2079 10.4999 10.8574 10.8722 11.0706 11.1823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0569 0.3089 ( 6373 PWs) bands (ev): -7.4754 -7.4744 -5.4898 -5.4699 -5.4245 -5.4056 -5.0878 -5.0834 -5.0731 -5.0728 -5.0612 -5.0503 -5.0438 -5.0376 -4.8955 -4.8791 -4.7974 -4.7681 -2.9757 -2.9630 -2.9576 -2.9453 -2.9400 -2.9193 -2.9098 -2.9042 -2.8831 -2.8637 -2.8583 -2.8482 -2.8204 -2.8167 -2.8075 -2.7828 -2.7578 -2.7456 -2.0529 -2.0249 0.8990 0.8996 1.4254 1.4331 1.5301 1.5392 2.8793 2.8820 3.4711 3.4894 3.6735 3.6934 4.6921 4.6995 4.8716 4.8751 5.1706 5.1733 5.4518 5.5081 6.0960 6.1400 6.2250 6.2653 7.7962 8.2898 8.8309 9.0777 9.3215 9.4324 9.8601 10.0338 10.0715 10.1254 10.4750 10.6818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0569 0.5333 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0569-0.3644 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0569-0.1400 ( 6341 PWs) bands (ev): -7.4966 -7.4940 -5.5158 -5.4902 -5.4555 -5.4219 -5.0928 -5.0852 -5.0842 -5.0788 -5.0627 -5.0492 -5.0459 -5.0308 -4.8809 -4.8276 -4.7630 -4.7310 -2.9716 -2.9634 -2.9575 -2.9414 -2.9374 -2.9197 -2.9042 -2.9021 -2.8877 -2.8622 -2.8524 -2.8375 -2.8135 -2.7966 -2.7887 -2.7718 -2.7363 -2.7215 -1.9681 -1.9592 0.9062 0.9129 1.6483 1.6723 2.0635 2.0799 2.4772 2.4982 2.7278 2.7414 3.2217 3.2457 4.1737 4.2113 4.8676 4.9518 5.3711 5.3777 5.5231 5.6336 5.6962 5.7154 6.4433 6.4755 8.5299 8.7638 9.2714 9.4594 9.5888 9.7869 10.2132 10.4022 10.8303 10.9002 11.0255 11.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2648 0.1689 ( 6373 PWs) bands (ev): -7.4754 -7.4744 -5.4898 -5.4699 -5.4245 -5.4056 -5.0878 -5.0834 -5.0731 -5.0728 -5.0612 -5.0503 -5.0438 -5.0376 -4.8955 -4.8791 -4.7974 -4.7681 -2.9757 -2.9630 -2.9576 -2.9453 -2.9400 -2.9193 -2.9098 -2.9042 -2.8831 -2.8637 -2.8583 -2.8482 -2.8204 -2.8167 -2.8075 -2.7828 -2.7578 -2.7456 -2.0529 -2.0249 0.8990 0.8996 1.4254 1.4331 1.5301 1.5392 2.8793 2.8820 3.4711 3.4894 3.6735 3.6934 4.6921 4.6995 4.8716 4.8751 5.1706 5.1733 5.4518 5.5081 6.0960 6.1400 6.2250 6.2653 7.7962 8.2898 8.8309 9.0777 9.3215 9.4324 9.8601 10.0338 10.0715 10.1254 10.4750 10.6818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2648 0.3934 ( 6345 PWs) bands (ev): -7.4307 -7.4307 -5.5030 -5.4694 -5.4404 -5.4404 -5.0855 -5.0700 -5.0700 -5.0654 -5.0533 -5.0533 -5.0421 -5.0421 -4.9104 -4.9104 -4.8715 -4.7941 -2.9708 -2.9553 -2.9553 -2.9408 -2.9408 -2.9199 -2.9199 -2.9025 -2.8672 -2.8672 -2.8649 -2.8392 -2.8367 -2.8222 -2.8222 -2.7751 -2.7751 -2.7585 -2.0162 -2.0162 0.9535 0.9535 1.3121 1.3121 1.3413 1.3415 3.3228 3.3228 3.3562 3.3710 4.0090 4.0090 4.8588 4.8588 4.8658 4.8909 4.9699 4.9699 5.8285 5.8285 5.8866 5.9143 5.9568 5.9568 8.2682 8.6418 8.6418 8.9334 9.1954 9.1954 9.8067 9.8067 9.8583 10.0884 10.0884 10.1178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2648 0.6178 ( 6343 PWs) bands (ev): -7.3826 -7.3817 -5.5550 -5.5416 -5.4574 -5.4537 -5.0841 -5.0826 -5.0714 -5.0683 -5.0585 -5.0466 -5.0376 -5.0350 -4.9445 -4.9381 -4.8526 -4.8182 -2.9692 -2.9682 -2.9591 -2.9577 -2.9339 -2.9251 -2.9087 -2.8888 -2.8710 -2.8680 -2.8457 -2.8447 -2.8362 -2.8188 -2.8045 -2.7903 -2.7868 -2.7346 -1.9099 -1.8935 0.8217 0.8264 1.2728 1.2765 1.5950 1.6017 3.0989 3.1121 3.1391 3.1690 3.8602 3.8740 4.7251 4.7734 4.8944 4.9068 5.3801 5.3897 5.4846 5.5089 5.6751 5.7035 6.3604 6.3829 8.3401 8.3971 8.9886 9.3019 9.4151 9.4213 10.0236 10.2142 10.3782 10.4046 10.5357 10.6199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2648-0.2799 ( 6350 PWs) bands (ev): -7.4013 -7.3986 -5.5612 -5.5486 -5.4659 -5.4463 -5.0934 -5.0843 -5.0758 -5.0756 -5.0656 -5.0500 -5.0408 -5.0307 -4.9402 -4.9078 -4.8091 -4.7997 -2.9736 -2.9700 -2.9671 -2.9435 -2.9345 -2.9314 -2.9067 -2.8913 -2.8806 -2.8707 -2.8465 -2.8446 -2.8181 -2.8163 -2.8057 -2.7924 -2.7417 -2.7246 -1.8662 -1.8636 0.8091 0.8169 1.3393 1.3538 2.1422 2.1522 2.6044 2.6060 2.6523 2.6643 3.5618 3.5728 4.5997 4.6545 4.8625 4.9316 5.4389 5.4936 5.5452 5.5559 6.0135 6.0302 6.2778 6.3110 8.4831 8.5349 9.2489 9.5218 9.7465 9.7473 10.0144 10.0469 10.2288 10.3842 10.8791 10.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2648-0.0555 ( 6360 PWs) bands (ev): -7.4591 -7.4566 -5.5083 -5.4984 -5.4492 -5.4221 -5.0953 -5.0888 -5.0773 -5.0751 -5.0636 -5.0485 -5.0462 -5.0315 -4.9189 -4.8725 -4.7829 -4.7668 -2.9742 -2.9698 -2.9580 -2.9570 -2.9329 -2.9320 -2.9050 -2.8996 -2.8806 -2.8701 -2.8650 -2.8498 -2.8129 -2.8032 -2.7978 -2.7848 -2.7414 -2.7240 -1.9674 -1.9338 0.8849 0.8876 1.4664 1.4855 1.9688 1.9755 2.4516 2.4636 2.9431 2.9541 3.4746 3.5003 4.5878 4.6255 4.7422 4.8173 5.4071 5.4824 5.5411 5.5413 6.0336 6.0689 6.3824 6.3891 8.0286 8.2342 9.2989 9.4317 9.6488 9.7594 10.1532 10.1667 10.4730 10.5306 10.5849 10.6882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4727 0.2534 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4727 0.4778 ( 6343 PWs) bands (ev): -7.3826 -7.3817 -5.5550 -5.5416 -5.4574 -5.4537 -5.0841 -5.0826 -5.0714 -5.0683 -5.0585 -5.0466 -5.0376 -5.0350 -4.9445 -4.9381 -4.8526 -4.8182 -2.9692 -2.9682 -2.9591 -2.9577 -2.9339 -2.9251 -2.9087 -2.8888 -2.8710 -2.8680 -2.8457 -2.8447 -2.8362 -2.8188 -2.8045 -2.7903 -2.7868 -2.7346 -1.9099 -1.8935 0.8217 0.8264 1.2728 1.2765 1.5950 1.6017 3.0989 3.1121 3.1391 3.1690 3.8602 3.8740 4.7251 4.7734 4.8944 4.9068 5.3801 5.3897 5.4846 5.5089 5.6751 5.7035 6.3604 6.3829 8.3401 8.3971 8.9886 9.3019 9.4151 9.4213 10.0236 10.2142 10.3782 10.4046 10.5357 10.6199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4727 0.7023 ( 6375 PWs) bands (ev): -7.3368 -7.3363 -5.5811 -5.5784 -5.4888 -5.4869 -5.0864 -5.0831 -5.0790 -5.0676 -5.0545 -5.0507 -5.0287 -5.0250 -4.9653 -4.9619 -4.8496 -4.8428 -2.9758 -2.9758 -2.9600 -2.9462 -2.9435 -2.9312 -2.9044 -2.8920 -2.8712 -2.8626 -2.8565 -2.8353 -2.8204 -2.8101 -2.8045 -2.7928 -2.7703 -2.7584 -1.8193 -1.8177 0.8568 0.8596 1.2371 1.2398 1.6557 1.6635 2.6990 2.7038 3.1474 3.1630 3.7070 3.7111 4.7372 4.7565 5.0040 5.0402 5.4522 5.4815 5.7050 5.7124 5.8900 5.8972 6.3412 6.3427 8.3078 8.4210 9.1633 9.2402 9.5536 9.5667 9.7465 9.8518 10.2266 10.2321 10.6537 10.8004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4727-0.1954 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4727 0.0290 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590-0.0845 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590 0.1400 ( 6350 PWs) bands (ev): -7.4013 -7.3986 -5.5612 -5.5486 -5.4659 -5.4463 -5.0934 -5.0843 -5.0758 -5.0756 -5.0656 -5.0500 -5.0408 -5.0307 -4.9402 -4.9078 -4.8091 -4.7997 -2.9736 -2.9700 -2.9671 -2.9435 -2.9345 -2.9314 -2.9067 -2.8913 -2.8806 -2.8707 -2.8465 -2.8446 -2.8181 -2.8163 -2.8057 -2.7924 -2.7417 -2.7246 -1.8662 -1.8636 0.8091 0.8169 1.3393 1.3538 2.1422 2.1522 2.6044 2.6060 2.6523 2.6643 3.5618 3.5728 4.5997 4.6545 4.8625 4.9316 5.4389 5.4936 5.5452 5.5559 6.0135 6.0302 6.2778 6.3110 8.4831 8.5349 9.2489 9.5218 9.7465 9.7473 10.0144 10.0469 10.2288 10.3842 10.8791 10.8854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590 0.3644 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590-0.5333 ( 6371 PWs) bands (ev): -7.3397 -7.3388 -5.5500 -5.5453 -5.4540 -5.4299 -5.0966 -5.0934 -5.0732 -5.0712 -5.0561 -5.0529 -5.0401 -5.0218 -4.9958 -4.9862 -4.8492 -4.8427 -3.0185 -2.9927 -2.9576 -2.9505 -2.9393 -2.9280 -2.9098 -2.9021 -2.8921 -2.8724 -2.8652 -2.8392 -2.8274 -2.8104 -2.8045 -2.7984 -2.7665 -2.7541 -1.9186 -1.8553 0.7418 0.7460 1.0260 1.0337 1.9305 1.9391 2.9967 2.9969 3.2394 3.2417 3.6068 3.6128 4.9212 4.9678 5.0230 5.0548 5.3943 5.4355 5.7490 5.7902 6.3772 6.3825 6.4548 6.4554 7.6955 7.7727 8.7005 8.8015 9.0839 9.1146 9.7188 9.7933 10.1329 10.2826 10.6272 10.6444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3590-0.3089 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1511 0.0000 ( 6341 PWs) bands (ev): -7.4966 -7.4940 -5.5158 -5.4902 -5.4555 -5.4219 -5.0928 -5.0852 -5.0842 -5.0788 -5.0627 -5.0492 -5.0459 -5.0308 -4.8809 -4.8276 -4.7630 -4.7310 -2.9716 -2.9634 -2.9575 -2.9414 -2.9374 -2.9197 -2.9042 -2.9021 -2.8877 -2.8622 -2.8524 -2.8375 -2.8135 -2.7966 -2.7887 -2.7718 -2.7363 -2.7215 -1.9681 -1.9592 0.9062 0.9129 1.6483 1.6723 2.0635 2.0799 2.4772 2.4982 2.7278 2.7414 3.2217 3.2457 4.1737 4.2113 4.8676 4.9518 5.3711 5.3777 5.5231 5.6336 5.6962 5.7154 6.4433 6.4755 8.5299 8.7638 9.2714 9.4594 9.5888 9.7869 10.2132 10.4022 10.8303 10.9002 11.0255 11.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1511 0.2244 ( 6360 PWs) bands (ev): -7.4591 -7.4566 -5.5083 -5.4984 -5.4492 -5.4221 -5.0953 -5.0888 -5.0773 -5.0751 -5.0636 -5.0485 -5.0462 -5.0315 -4.9189 -4.8725 -4.7829 -4.7668 -2.9742 -2.9698 -2.9580 -2.9570 -2.9329 -2.9320 -2.9050 -2.8996 -2.8806 -2.8701 -2.8650 -2.8498 -2.8129 -2.8032 -2.7978 -2.7848 -2.7414 -2.7240 -1.9674 -1.9338 0.8849 0.8876 1.4664 1.4855 1.9688 1.9755 2.4516 2.4636 2.9431 2.9541 3.4746 3.5003 4.5878 4.6255 4.7422 4.8173 5.4071 5.4824 5.5411 5.5413 6.0336 6.0689 6.3824 6.3891 8.0286 8.2342 9.2989 9.4317 9.6488 9.7594 10.1532 10.1667 10.4730 10.5306 10.5849 10.6882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1511 0.4489 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1511-0.4489 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1511-0.2244 ( 6360 PWs) bands (ev): -7.4591 -7.4566 -5.5083 -5.4984 -5.4492 -5.4221 -5.0953 -5.0888 -5.0773 -5.0751 -5.0636 -5.0485 -5.0462 -5.0315 -4.9189 -4.8725 -4.7829 -4.7668 -2.9742 -2.9698 -2.9580 -2.9570 -2.9329 -2.9320 -2.9050 -2.8996 -2.8806 -2.8701 -2.8650 -2.8498 -2.8129 -2.8032 -2.7978 -2.7848 -2.7414 -2.7240 -1.9674 -1.9338 0.8849 0.8876 1.4664 1.4855 1.9688 1.9755 2.4516 2.4636 2.9431 2.9541 3.4746 3.5003 4.5878 4.6255 4.7422 4.8173 5.4071 5.4824 5.5411 5.5413 6.0336 6.0689 6.3824 6.3891 8.0286 8.2342 9.2989 9.4317 9.6488 9.7594 10.1532 10.1667 10.4730 10.5306 10.5849 10.6882 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 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 = 0.4000 0.1137 0.1689 ( 6360 PWs) bands (ev): -7.4513 -7.4502 -5.5286 -5.5131 -5.3980 -5.3860 -5.0897 -5.0849 -5.0820 -5.0768 -5.0560 -5.0494 -5.0426 -5.0387 -4.9283 -4.8960 -4.7929 -4.7794 -2.9785 -2.9741 -2.9590 -2.9483 -2.9368 -2.9271 -2.9044 -2.8938 -2.8866 -2.8753 -2.8566 -2.8338 -2.8308 -2.8217 -2.8090 -2.8025 -2.7464 -2.7317 -1.9923 -1.9911 0.6875 0.6898 1.3354 1.3393 1.8635 1.8668 2.8863 2.8966 3.3564 3.3672 3.7540 3.7591 4.5337 4.5642 5.1256 5.1678 5.2092 5.2633 5.5303 5.5494 5.8748 5.9085 6.2976 6.3011 8.0492 8.2423 8.7175 8.7575 9.0329 9.2204 10.0283 10.1849 10.5058 10.5349 10.8165 10.8200 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 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 = 0.4000 0.1137 0.3934 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 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 = 0.4000 0.1137 0.6178 ( 6356 PWs) bands (ev): -7.3659 -7.3659 -5.5768 -5.5662 -5.4523 -5.4421 -5.0894 -5.0855 -5.0787 -5.0719 -5.0546 -5.0527 -5.0303 -5.0235 -4.9780 -4.9746 -4.8146 -4.8083 -2.9770 -2.9763 -2.9565 -2.9553 -2.9441 -2.9326 -2.9137 -2.8953 -2.8881 -2.8731 -2.8471 -2.8450 -2.8218 -2.8131 -2.7902 -2.7856 -2.7582 -2.7521 -1.8946 -1.8536 0.6854 0.6915 1.3263 1.3295 1.7887 1.7950 2.9570 2.9780 3.1671 3.1749 3.8628 3.8726 4.4927 4.5024 4.5486 4.5789 5.4300 5.4439 5.6914 5.7127 6.0753 6.0848 6.4250 6.4301 8.3711 8.6105 9.0191 9.2031 9.5540 9.5749 9.7871 9.9201 10.2195 10.4005 10.6697 10.6740 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 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 = 0.4000 0.1137-0.2799 ( 6370 PWs) bands (ev): -7.3755 -7.3736 -5.5884 -5.5713 -5.4694 -5.4442 -5.0928 -5.0866 -5.0784 -5.0722 -5.0628 -5.0512 -5.0347 -5.0249 -4.9718 -4.9447 -4.8086 -4.7851 -2.9738 -2.9697 -2.9650 -2.9531 -2.9385 -2.9242 -2.9148 -2.9046 -2.8831 -2.8727 -2.8452 -2.8394 -2.8160 -2.8084 -2.7827 -2.7735 -2.7726 -2.7372 -1.8462 -1.8430 0.6938 0.6980 1.3870 1.3999 2.2050 2.2120 2.3691 2.3846 2.9989 3.0359 3.7786 3.8055 4.1620 4.1942 4.7323 4.7962 5.5896 5.6233 5.7335 5.7938 5.9310 5.9735 6.3031 6.3409 8.9231 9.1005 9.1769 9.3083 9.4759 9.5828 9.7767 10.0023 10.3047 10.5765 10.7069 10.9986 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 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 = 0.4000 0.1137-0.0555 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 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 = 0.4000 0.3216 0.2534 ( 6338 PWs) bands (ev): -7.4150 -7.4144 -5.5369 -5.5154 -5.4237 -5.3962 -5.0892 -5.0835 -5.0787 -5.0708 -5.0568 -5.0485 -5.0417 -5.0346 -4.9527 -4.9360 -4.8261 -4.7926 -2.9883 -2.9680 -2.9643 -2.9532 -2.9343 -2.9296 -2.9150 -2.8900 -2.8798 -2.8675 -2.8610 -2.8508 -2.8306 -2.8284 -2.8083 -2.7818 -2.7708 -2.7327 -1.9869 -1.9467 0.7121 0.7163 1.3149 1.3226 1.6833 1.6977 2.9469 2.9620 3.5122 3.5320 3.8514 3.8794 4.6870 4.7131 4.9122 4.9938 5.2518 5.2883 5.4357 5.4774 5.9356 5.9761 6.4080 6.4422 7.9019 8.3314 8.6406 8.8833 9.2583 9.5679 9.6570 9.8854 10.1385 10.3162 10.7071 10.8040 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 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 = 0.4000 0.3216 0.4778 ( 6343 PWs) bands (ev): -7.3826 -7.3817 -5.5550 -5.5416 -5.4574 -5.4537 -5.0841 -5.0826 -5.0714 -5.0683 -5.0585 -5.0466 -5.0376 -5.0350 -4.9445 -4.9381 -4.8526 -4.8182 -2.9692 -2.9682 -2.9591 -2.9577 -2.9339 -2.9251 -2.9087 -2.8888 -2.8710 -2.8680 -2.8457 -2.8447 -2.8362 -2.8188 -2.8045 -2.7903 -2.7868 -2.7346 -1.9099 -1.8935 0.8217 0.8264 1.2728 1.2765 1.5950 1.6017 3.0989 3.1121 3.1391 3.1690 3.8602 3.8740 4.7251 4.7734 4.8944 4.9068 5.3801 5.3897 5.4846 5.5089 5.6751 5.7035 6.3604 6.3829 8.3401 8.3971 8.9886 9.3019 9.4151 9.4213 10.0236 10.2142 10.3782 10.4046 10.5357 10.6199 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 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 = 0.4000 0.3216 0.7023 ( 6375 PWs) bands (ev): -7.3368 -7.3363 -5.5811 -5.5784 -5.4888 -5.4869 -5.0864 -5.0831 -5.0790 -5.0676 -5.0545 -5.0507 -5.0287 -5.0250 -4.9653 -4.9619 -4.8496 -4.8428 -2.9758 -2.9758 -2.9600 -2.9462 -2.9435 -2.9312 -2.9044 -2.8920 -2.8712 -2.8626 -2.8565 -2.8353 -2.8204 -2.8101 -2.8045 -2.7928 -2.7703 -2.7584 -1.8193 -1.8177 0.8568 0.8596 1.2371 1.2398 1.6557 1.6635 2.6990 2.7038 3.1474 3.1630 3.7070 3.7111 4.7372 4.7565 5.0040 5.0402 5.4522 5.4815 5.7050 5.7124 5.8900 5.8972 6.3412 6.3427 8.3078 8.4210 9.1633 9.2402 9.5536 9.5667 9.7465 9.8518 10.2266 10.2321 10.6537 10.8003 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 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 = 0.4000 0.3216-0.1954 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 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 = 0.4000 0.3216 0.0290 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 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 = 0.4000 0.5296 0.3379 ( 6356 PWs) bands (ev): -7.3659 -7.3659 -5.5768 -5.5662 -5.4523 -5.4421 -5.0894 -5.0855 -5.0787 -5.0719 -5.0546 -5.0527 -5.0303 -5.0235 -4.9780 -4.9746 -4.8146 -4.8083 -2.9770 -2.9763 -2.9565 -2.9553 -2.9441 -2.9326 -2.9137 -2.8953 -2.8881 -2.8731 -2.8471 -2.8449 -2.8218 -2.8131 -2.7902 -2.7856 -2.7582 -2.7521 -1.8946 -1.8536 0.6854 0.6915 1.3263 1.3295 1.7887 1.7950 2.9570 2.9780 3.1671 3.1749 3.8628 3.8726 4.4927 4.5024 4.5486 4.5789 5.4300 5.4439 5.6914 5.7127 6.0753 6.0848 6.4250 6.4301 8.3711 8.6105 9.0191 9.2031 9.5540 9.5749 9.7871 9.9201 10.2195 10.4005 10.6697 10.6740 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 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 = 0.4000 0.5296 0.5623 ( 6375 PWs) bands (ev): -7.3368 -7.3363 -5.5811 -5.5784 -5.4888 -5.4869 -5.0864 -5.0831 -5.0790 -5.0676 -5.0545 -5.0507 -5.0287 -5.0250 -4.9653 -4.9619 -4.8496 -4.8428 -2.9758 -2.9758 -2.9600 -2.9462 -2.9435 -2.9312 -2.9044 -2.8920 -2.8712 -2.8626 -2.8565 -2.8353 -2.8204 -2.8101 -2.8045 -2.7928 -2.7703 -2.7584 -1.8193 -1.8177 0.8568 0.8596 1.2371 1.2398 1.6557 1.6635 2.6990 2.7038 3.1474 3.1630 3.7070 3.7111 4.7372 4.7565 5.0040 5.0402 5.4522 5.4815 5.7050 5.7124 5.8900 5.8972 6.3412 6.3427 8.3078 8.4210 9.1633 9.2402 9.5536 9.5667 9.7465 9.8518 10.2266 10.2321 10.6537 10.8004 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 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 = 0.4000 0.5296 0.7867 ( 6394 PWs) bands (ev): -7.2883 -7.2883 -5.5787 -5.5689 -5.5104 -5.5104 -5.0903 -5.0903 -5.0736 -5.0626 -5.0516 -5.0516 -5.0321 -5.0321 -4.9692 -4.9692 -4.8943 -4.8881 -3.0046 -3.0046 -2.9565 -2.9565 -2.9217 -2.9137 -2.9137 -2.8849 -2.8611 -2.8611 -2.8522 -2.8296 -2.8296 -2.8271 -2.8033 -2.8033 -2.7842 -2.7750 -1.8026 -1.8026 0.8923 0.8923 0.9145 0.9154 1.7714 1.7714 2.9822 2.9822 3.0451 3.0646 3.4708 3.4708 5.1538 5.2051 5.2051 5.2313 5.8778 5.8778 5.9192 5.9574 6.0151 6.0151 6.0382 6.0382 8.0118 8.0118 8.7774 8.7774 9.1428 9.2940 9.3625 9.3625 10.3039 10.3938 10.5837 10.5837 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 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 = 0.4000 0.5296-0.1110 ( 6397 PWs) bands (ev): -7.2908 -7.2898 -5.5589 -5.5519 -5.4899 -5.4701 -5.0999 -5.0945 -5.0690 -5.0665 -5.0549 -5.0525 -5.0451 -5.0284 -4.9982 -4.9746 -4.8917 -4.8819 -3.0278 -3.0116 -2.9537 -2.9495 -2.9285 -2.9242 -2.9075 -2.8990 -2.8810 -2.8611 -2.8556 -2.8422 -2.8284 -2.8254 -2.8089 -2.7940 -2.7779 -2.7720 -1.8683 -1.8266 0.7492 0.7496 0.7916 0.7960 2.1824 2.1955 2.9444 2.9503 3.1464 3.1526 3.5306 3.5374 4.9961 4.9974 5.1889 5.1893 5.6504 5.6915 6.0065 6.0387 6.2908 6.2949 6.4882 6.5000 7.6756 7.6775 8.2998 8.5609 8.7436 8.7768 9.5853 9.8401 10.3601 10.6465 10.6956 10.7136 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 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 = 0.4000 0.5296 0.1135 ( 6371 PWs) bands (ev): -7.3397 -7.3388 -5.5500 -5.5453 -5.4540 -5.4299 -5.0966 -5.0934 -5.0732 -5.0712 -5.0561 -5.0529 -5.0401 -5.0218 -4.9958 -4.9862 -4.8492 -4.8427 -3.0185 -2.9927 -2.9576 -2.9505 -2.9393 -2.9280 -2.9098 -2.9021 -2.8921 -2.8724 -2.8652 -2.8392 -2.8274 -2.8104 -2.8045 -2.7984 -2.7665 -2.7541 -1.9186 -1.8553 0.7418 0.7460 1.0260 1.0337 1.9305 1.9391 2.9967 2.9969 3.2394 3.2417 3.6068 3.6128 4.9212 4.9678 5.0230 5.0548 5.3943 5.4355 5.7490 5.7902 6.3772 6.3825 6.4548 6.4554 7.6955 7.7727 8.7005 8.8015 9.0839 9.1146 9.7188 9.7933 10.1329 10.2826 10.6272 10.6444 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 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 = 0.4000-0.3021 0.0000 ( 6370 PWs) bands (ev): -7.3755 -7.3736 -5.5884 -5.5713 -5.4694 -5.4442 -5.0928 -5.0866 -5.0784 -5.0722 -5.0628 -5.0512 -5.0347 -5.0249 -4.9718 -4.9447 -4.8086 -4.7851 -2.9738 -2.9697 -2.9650 -2.9531 -2.9385 -2.9242 -2.9148 -2.9046 -2.8831 -2.8727 -2.8452 -2.8394 -2.8160 -2.8084 -2.7827 -2.7735 -2.7726 -2.7372 -1.8462 -1.8430 0.6938 0.6980 1.3870 1.3999 2.2050 2.2120 2.3691 2.3846 2.9989 3.0359 3.7786 3.8055 4.1620 4.1942 4.7323 4.7962 5.5896 5.6233 5.7335 5.7938 5.9310 5.9735 6.3031 6.3409 8.9231 9.1005 9.1769 9.3083 9.4759 9.5828 9.7767 10.0023 10.3047 10.5765 10.7069 10.9987 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 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 = 0.4000-0.3021 0.2244 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 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 = 0.4000-0.3021 0.4489 ( 6397 PWs) bands (ev): -7.2908 -7.2898 -5.5589 -5.5519 -5.4899 -5.4701 -5.0999 -5.0945 -5.0690 -5.0665 -5.0549 -5.0525 -5.0451 -5.0284 -4.9982 -4.9746 -4.8917 -4.8819 -3.0278 -3.0116 -2.9537 -2.9495 -2.9285 -2.9242 -2.9075 -2.8990 -2.8810 -2.8611 -2.8556 -2.8422 -2.8284 -2.8254 -2.8089 -2.7940 -2.7779 -2.7720 -1.8683 -1.8266 0.7492 0.7496 0.7916 0.7960 2.1824 2.1955 2.9444 2.9503 3.1464 3.1526 3.5306 3.5374 4.9961 4.9974 5.1889 5.1893 5.6504 5.6915 6.0065 6.0387 6.2908 6.2949 6.4882 6.5000 7.6756 7.6775 8.2998 8.5609 8.7436 8.7768 9.5853 9.8401 10.3601 10.6465 10.6956 10.7136 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 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 = 0.4000-0.3021-0.4489 ( 6397 PWs) bands (ev): -7.2908 -7.2898 -5.5589 -5.5519 -5.4899 -5.4701 -5.0999 -5.0945 -5.0690 -5.0665 -5.0549 -5.0525 -5.0451 -5.0284 -4.9982 -4.9746 -4.8917 -4.8819 -3.0278 -3.0116 -2.9537 -2.9495 -2.9285 -2.9242 -2.9075 -2.8990 -2.8810 -2.8611 -2.8556 -2.8422 -2.8284 -2.8254 -2.8089 -2.7940 -2.7779 -2.7720 -1.8683 -1.8266 0.7492 0.7496 0.7916 0.7960 2.1824 2.1955 2.9444 2.9503 3.1464 3.1526 3.5306 3.5374 4.9961 4.9974 5.1889 5.1893 5.6504 5.6915 6.0065 6.0387 6.2908 6.2949 6.4882 6.5000 7.6756 7.6775 8.2998 8.5609 8.7436 8.7768 9.5853 9.8401 10.3601 10.6465 10.6956 10.7136 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 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 = 0.4000-0.3021-0.2244 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 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 = 0.4000-0.0942 0.0845 ( 6360 PWs) bands (ev): -7.4292 -7.4269 -5.5515 -5.5306 -5.4419 -5.4085 -5.0935 -5.0851 -5.0821 -5.0721 -5.0651 -5.0484 -5.0435 -5.0325 -4.9410 -4.8985 -4.8036 -4.7676 -2.9796 -2.9700 -2.9623 -2.9485 -2.9332 -2.9294 -2.9054 -2.8932 -2.8880 -2.8760 -2.8507 -2.8411 -2.8285 -2.8131 -2.8025 -2.7780 -2.7467 -2.7267 -1.9338 -1.9054 0.7207 0.7272 1.4154 1.4288 1.9839 2.0036 2.6857 2.7110 3.0199 3.0458 3.6407 3.6724 4.2983 4.3161 4.9459 5.0483 5.3156 5.3844 5.7014 5.7547 5.8012 5.8316 6.3170 6.3635 8.4016 8.7976 8.8903 9.2191 9.4651 9.7304 9.8471 10.0603 10.5064 10.6660 10.7794 10.9621 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 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 = 0.4000-0.0942 0.3089 ( 6359 PWs) bands (ev): -7.3936 -7.3920 -5.5370 -5.5088 -5.4461 -5.3966 -5.0971 -5.0904 -5.0748 -5.0715 -5.0617 -5.0493 -5.0412 -5.0310 -4.9789 -4.9401 -4.8404 -4.7985 -3.0083 -2.9784 -2.9618 -2.9556 -2.9404 -2.9230 -2.9087 -2.9035 -2.8865 -2.8741 -2.8664 -2.8472 -2.8243 -2.8210 -2.8102 -2.7894 -2.7556 -2.7362 -1.9592 -1.9011 0.7458 0.7523 1.2275 1.2390 1.8620 1.8796 2.6559 2.6952 3.4541 3.4626 3.6494 3.6713 4.7506 4.7783 5.0061 5.0740 5.4167 5.4458 5.6831 5.7051 6.1421 6.1697 6.3506 6.3637 7.7519 7.9915 8.7442 8.9646 9.1481 9.3437 9.6891 9.7988 10.2531 10.3964 10.7655 10.9200 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 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 = 0.4000-0.0942 0.5333 ( 6371 PWs) bands (ev): -7.3397 -7.3388 -5.5500 -5.5453 -5.4540 -5.4299 -5.0966 -5.0934 -5.0732 -5.0712 -5.0561 -5.0529 -5.0401 -5.0218 -4.9958 -4.9862 -4.8492 -4.8427 -3.0185 -2.9927 -2.9576 -2.9505 -2.9393 -2.9280 -2.9098 -2.9021 -2.8921 -2.8724 -2.8652 -2.8392 -2.8274 -2.8104 -2.8045 -2.7984 -2.7665 -2.7541 -1.9186 -1.8553 0.7418 0.7460 1.0260 1.0337 1.9305 1.9391 2.9967 2.9969 3.2394 3.2417 3.6068 3.6128 4.9212 4.9678 5.0230 5.0548 5.3943 5.4355 5.7490 5.7902 6.3772 6.3825 6.4548 6.4554 7.6955 7.7727 8.7005 8.8015 9.0839 9.1146 9.7188 9.7933 10.1329 10.2826 10.6272 10.6444 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 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 = 0.4000-0.0942-0.3644 ( 6355 PWs) bands (ev): -7.3446 -7.3428 -5.5736 -5.5566 -5.4795 -5.4545 -5.0954 -5.0892 -5.0740 -5.0705 -5.0606 -5.0521 -5.0342 -5.0262 -4.9853 -4.9535 -4.8466 -4.8257 -2.9940 -2.9868 -2.9616 -2.9487 -2.9331 -2.9270 -2.9141 -2.8989 -2.8921 -2.8692 -2.8549 -2.8351 -2.8177 -2.8107 -2.8033 -2.7896 -2.7617 -2.7515 -1.8635 -1.8269 0.7805 0.7835 1.1267 1.1364 2.1016 2.1094 2.5957 2.6187 2.9505 2.9937 3.5599 3.5925 4.7786 4.7958 5.1400 5.1859 5.4938 5.5701 5.7355 5.7760 6.0643 6.1056 6.3107 6.3322 8.2605 8.3297 8.8670 8.9946 9.3114 9.4102 9.6555 9.8589 10.3717 10.4188 10.7211 10.8189 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 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 = 0.4000-0.0942-0.1400 ( 6350 PWs) bands (ev): -7.4013 -7.3986 -5.5612 -5.5486 -5.4659 -5.4463 -5.0934 -5.0843 -5.0758 -5.0756 -5.0656 -5.0500 -5.0408 -5.0307 -4.9402 -4.9078 -4.8091 -4.7997 -2.9736 -2.9700 -2.9671 -2.9435 -2.9345 -2.9314 -2.9067 -2.8913 -2.8806 -2.8707 -2.8465 -2.8446 -2.8181 -2.8163 -2.8057 -2.7924 -2.7417 -2.7246 -1.8662 -1.8636 0.8091 0.8169 1.3393 1.3538 2.1422 2.1522 2.6044 2.6060 2.6523 2.6643 3.5618 3.5728 4.5997 4.6545 4.8625 4.9316 5.4389 5.4936 5.5452 5.5559 6.0135 6.0302 6.2778 6.3110 8.4831 8.5349 9.2489 9.5218 9.7465 9.7473 10.0144 10.0469 10.2288 10.3842 10.8791 10.8854 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 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 7.3116 ev ! total energy = -432.80997012 Ry Harris-Foulkes estimate = -432.80997012 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.51941496 Ry hartree contribution = 85.55749613 Ry xc contribution = -123.23617358 Ry ewald contribution = -303.61187772 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 39 iterations Writing output data file Tl3AsS3.save init_run : 16.26s CPU 24.95s WALL ( 1 calls) electrons : 1314.58s CPU 1344.48s WALL ( 1 calls) Called by init_run: wfcinit : 12.04s CPU 12.94s WALL ( 1 calls) potinit : 0.47s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 1110.62s CPU 1137.44s WALL ( 40 calls) sum_band : 187.47s CPU 189.08s WALL ( 40 calls) v_of_rho : 0.61s CPU 1.41s WALL ( 40 calls) v_h : 0.03s CPU 0.12s WALL ( 40 calls) v_xc : 0.57s CPU 0.99s WALL ( 40 calls) newd : 15.72s CPU 15.89s WALL ( 40 calls) mix_rho : 0.68s CPU 1.43s WALL ( 40 calls) Called by c_bands: init_us_2 : 2.21s CPU 3.08s WALL ( 5103 calls) cegterg : 1055.57s CPU 1081.78s WALL ( 2520 calls) Called by sum_band: sum_band:bec : 21.95s CPU 22.40s WALL ( 2520 calls) addusdens : 5.39s CPU 5.38s WALL ( 40 calls) Called by *egterg: h_psi : 651.87s CPU 659.02s WALL ( 7861 calls) s_psi : 77.32s CPU 77.57s WALL ( 7861 calls) g_psi : 0.93s CPU 0.94s WALL ( 5278 calls) cdiaghg : 173.83s CPU 173.36s WALL ( 7735 calls) cegterg:over : 67.93s CPU 66.92s WALL ( 5278 calls) cegterg:upda : 14.48s CPU 15.96s WALL ( 5278 calls) cegterg:last : 9.84s CPU 10.57s WALL ( 2520 calls) Called by h_psi: h_psi:vloc : 507.96s CPU 513.47s WALL ( 7861 calls) h_psi:vnl : 143.24s CPU 144.38s WALL ( 7861 calls) add_vuspsi : 58.02s CPU 59.93s WALL ( 7861 calls) General routines calbec : 122.47s CPU 121.50s WALL ( 10381 calls) fft : 1.48s CPU 2.53s WALL ( 1234 calls) ffts : 0.16s CPU 0.15s WALL ( 320 calls) fftw : 594.89s CPU 599.24s WALL ( 2038252 calls) interpolate : 0.35s CPU 0.37s WALL ( 320 calls) Parallel routines fft_scatter : 335.42s CPU 333.83s WALL ( 2039806 calls) PWSCF : 22m28.11s CPU 24m23.08s WALL This run was terminated on: 15:59:12 20Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=