Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 2136 2136 305 Max 53 53 15 2142 2142 311 Sum 3793 3793 1039 154021 154021 22123 bravais-lattice index = 14 lattice parameter (alat) = 13.1085 a.u. unit-cell volume = 1592.7351 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.108495 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 154021 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 560, 152) NL pseudopotentials 2.03 Mb ( 280, 476) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2136) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.20 Mb ( 560, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 125.99361, renormalised to 126.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 87.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 45.5 secs total energy = -1090.66146011 Ry Harris-Foulkes estimate = -1100.41534184 Ry estimated scf accuracy < 11.50440157 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-03, avg # of iterations = 4.9 total cpu time spent up to now is 93.1 secs total energy = -1077.35563473 Ry Harris-Foulkes estimate = -1134.68181585 Ry estimated scf accuracy < 332.88107143 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-03, avg # of iterations = 3.0 total cpu time spent up to now is 128.8 secs total energy = -1092.98556550 Ry Harris-Foulkes estimate = -1104.49650503 Ry estimated scf accuracy < 48.99113080 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-03, avg # of iterations = 3.0 total cpu time spent up to now is 159.6 secs total energy = -1098.46086603 Ry Harris-Foulkes estimate = -1098.79740429 Ry estimated scf accuracy < 2.91381426 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 1.2 total cpu time spent up to now is 183.1 secs total energy = -1098.50298149 Ry Harris-Foulkes estimate = -1098.58781507 Ry estimated scf accuracy < 1.01785360 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 3.2 total cpu time spent up to now is 208.7 secs total energy = -1098.44067727 Ry Harris-Foulkes estimate = -1098.66631236 Ry estimated scf accuracy < 5.64450561 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.5 total cpu time spent up to now is 233.6 secs total energy = -1098.56127800 Ry Harris-Foulkes estimate = -1098.58956683 Ry estimated scf accuracy < 0.96763525 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 256.6 secs total energy = -1098.51554480 Ry Harris-Foulkes estimate = -1098.59707933 Ry estimated scf accuracy < 2.03959687 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 279.5 secs total energy = -1098.46931952 Ry Harris-Foulkes estimate = -1098.53937805 Ry estimated scf accuracy < 0.45275780 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 302.8 secs total energy = -1098.49219913 Ry Harris-Foulkes estimate = -1098.49756385 Ry estimated scf accuracy < 0.02889553 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 5.6 total cpu time spent up to now is 337.7 secs total energy = -1098.49787964 Ry Harris-Foulkes estimate = -1098.49821529 Ry estimated scf accuracy < 0.00156754 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.2 total cpu time spent up to now is 366.9 secs total energy = -1098.49802647 Ry Harris-Foulkes estimate = -1098.49822672 Ry estimated scf accuracy < 0.00210160 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 390.5 secs total energy = -1098.49802748 Ry Harris-Foulkes estimate = -1098.49809881 Ry estimated scf accuracy < 0.00046972 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.1 total cpu time spent up to now is 415.4 secs total energy = -1098.49806049 Ry Harris-Foulkes estimate = -1098.49807262 Ry estimated scf accuracy < 0.00005499 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 3.5 total cpu time spent up to now is 446.0 secs total energy = -1098.49806198 Ry Harris-Foulkes estimate = -1098.49807738 Ry estimated scf accuracy < 0.00008373 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 2.1 total cpu time spent up to now is 472.8 secs total energy = -1098.49806575 Ry Harris-Foulkes estimate = -1098.49807329 Ry estimated scf accuracy < 0.00021471 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 496.5 secs total energy = -1098.49806971 Ry Harris-Foulkes estimate = -1098.49807031 Ry estimated scf accuracy < 0.00001253 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 520.7 secs total energy = -1098.49806887 Ry Harris-Foulkes estimate = -1098.49807105 Ry estimated scf accuracy < 0.00006736 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 544.4 secs total energy = -1098.49807003 Ry Harris-Foulkes estimate = -1098.49807013 Ry estimated scf accuracy < 0.00000198 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.3 total cpu time spent up to now is 568.4 secs total energy = -1098.49807008 Ry Harris-Foulkes estimate = -1098.49807012 Ry estimated scf accuracy < 0.00000021 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 4.4 total cpu time spent up to now is 598.7 secs total energy = -1098.49807012 Ry Harris-Foulkes estimate = -1098.49807013 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 1.2 total cpu time spent up to now is 622.4 secs total energy = -1098.49807012 Ry Harris-Foulkes estimate = -1098.49807013 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 647.1 secs total energy = -1098.49807012 Ry Harris-Foulkes estimate = -1098.49807013 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 1.5 total cpu time spent up to now is 671.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19339 PWs) bands (ev): -62.3677 -62.3677 -62.3677 -62.3677 -62.3677 -62.3677 -62.3673 -62.3673 -34.4330 -34.4330 -34.4308 -34.4308 -34.4308 -34.4308 -34.4180 -34.4180 -33.4903 -33.4903 -33.4838 -33.4838 -33.4674 -33.4674 -33.4674 -33.4674 -33.4213 -33.4213 -33.4212 -33.4212 -33.4131 -33.4131 -33.4131 -33.4131 -5.3821 -5.3821 -3.8627 -3.8627 -3.5852 -3.5852 -3.5832 -3.5832 -3.5832 -3.5832 -3.5076 -3.5076 -3.5050 -3.5050 -3.5050 -3.5050 2.1862 2.1862 3.0958 3.0958 3.1155 3.1155 3.1169 3.1169 3.1169 3.1169 3.9742 3.9742 3.9742 3.9742 5.0590 5.0590 5.0591 5.0591 5.1012 5.1012 5.3041 5.3041 5.3041 5.3041 5.3915 5.3915 5.3915 5.3915 5.4722 5.4722 5.9225 5.9225 5.9423 5.9423 5.9423 5.9423 6.5677 6.5677 6.5677 6.5677 6.8381 6.8381 6.8381 6.8381 6.9451 6.9451 6.9749 6.9749 6.9749 6.9749 6.9893 6.9893 7.0132 7.0132 7.0132 7.0132 7.4822 7.4822 7.4822 7.4822 7.5593 7.5593 8.0561 8.0561 8.1466 8.1466 8.1466 8.1466 8.8193 8.8193 8.8193 8.8193 8.8364 8.8364 9.1231 9.1231 9.1699 9.1699 9.1699 9.1699 9.3106 9.3106 9.3106 9.3106 9.3168 9.3168 9.4491 9.4491 9.4810 9.4810 9.4810 9.4810 11.8346 11.8346 11.8428 11.8428 11.8428 11.8428 11.9443 11.9443 11.9443 11.9444 12.0875 12.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.2090 0.2090 0.2089 0.2089 0.1427 0.1427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 19266 PWs) bands (ev): -62.3672 -62.3672 -62.3662 -62.3662 -62.3657 -62.3657 -62.3657 -62.3657 -34.4322 -34.4322 -34.4304 -34.4304 -34.4296 -34.4296 -34.4193 -34.4193 -33.4884 -33.4884 -33.4820 -33.4820 -33.4699 -33.4699 -33.4669 -33.4669 -33.4214 -33.4214 -33.4200 -33.4200 -33.4142 -33.4142 -33.4127 -33.4127 -5.2092 -5.2092 -4.0461 -4.0461 -3.7077 -3.7077 -3.6075 -3.6075 -3.6041 -3.6041 -3.5212 -3.5212 -3.4942 -3.4942 -3.4938 -3.4938 2.5214 2.5214 3.2103 3.2103 3.3395 3.3395 3.3408 3.3408 3.5928 3.5928 4.0818 4.0818 4.0835 4.0835 4.9560 4.9560 4.9945 4.9945 5.0241 5.0241 5.1379 5.1379 5.1509 5.1509 5.2034 5.2034 5.5158 5.5158 5.5518 5.5518 5.7917 5.7917 5.8008 5.8008 5.8337 5.8337 6.2078 6.2078 6.2271 6.2271 6.3358 6.3358 6.5726 6.5726 6.5894 6.5894 6.8258 6.8258 6.8666 6.8666 7.1747 7.1747 7.2706 7.2706 7.3426 7.3426 7.3926 7.3926 7.6016 7.6016 7.6370 7.6370 7.7927 7.7927 8.3704 8.3704 8.3792 8.3792 8.5736 8.5736 8.6375 8.6375 8.6415 8.6415 9.2712 9.2712 9.2792 9.2792 9.3050 9.3050 9.3129 9.3129 9.3595 9.3595 9.3644 9.3644 9.5081 9.5081 9.5091 9.5091 9.5846 9.5846 11.4729 11.4729 11.4738 11.4738 11.5260 11.5260 11.5814 11.5814 11.7016 11.7016 11.7113 11.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8268 0.8267 0.7265 0.7265 0.2849 0.2849 0.1821 0.1821 0.0072 0.0072 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 19266 PWs) bands (ev): -62.3679 -62.3679 -62.3662 -62.3662 -62.3653 -62.3653 -62.3653 -62.3653 -34.4319 -34.4319 -34.4304 -34.4304 -34.4278 -34.4278 -34.4214 -34.4214 -33.4873 -33.4873 -33.4764 -33.4764 -33.4763 -33.4763 -33.4666 -33.4666 -33.4220 -33.4220 -33.4176 -33.4176 -33.4170 -33.4170 -33.4125 -33.4125 -4.8811 -4.8811 -4.4709 -4.4709 -3.6657 -3.6657 -3.6259 -3.6259 -3.6212 -3.6212 -3.6063 -3.6063 -3.4873 -3.4873 -3.4856 -3.4856 3.0255 3.0255 3.3167 3.3167 3.6650 3.6650 3.6697 3.6697 4.0432 4.0432 4.2235 4.2235 4.2332 4.2332 4.7002 4.7002 4.7191 4.7191 4.7506 4.7506 5.1575 5.1575 5.1647 5.1647 5.3401 5.3401 5.4886 5.4886 5.5257 5.5257 5.5661 5.5661 5.6320 5.6320 5.6383 5.6383 5.7518 5.7518 5.9395 5.9395 5.9709 5.9709 6.4200 6.4200 6.4373 6.4373 6.7821 6.7821 6.7882 6.7882 6.9813 6.9813 7.2884 7.2884 7.3559 7.3559 7.5675 7.5675 7.6017 7.6017 7.7483 7.7483 7.7821 7.7821 8.3240 8.3240 8.3503 8.3503 8.6395 8.6395 8.6425 8.6425 9.0205 9.0205 9.0932 9.0932 9.2928 9.2928 9.3094 9.3094 9.3336 9.3336 9.4469 9.4469 9.4539 9.4539 9.4948 9.4948 9.5101 9.5101 9.6286 9.6286 11.1833 11.1833 11.2968 11.2968 11.3042 11.3042 11.3175 11.3175 11.3206 11.3206 11.3373 11.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4935 0.4935 0.2231 0.2231 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 19266 PWs) bands (ev): -62.3672 -62.3672 -62.3662 -62.3662 -62.3657 -62.3657 -62.3657 -62.3657 -34.4322 -34.4322 -34.4304 -34.4304 -34.4296 -34.4296 -34.4193 -34.4193 -33.4884 -33.4884 -33.4820 -33.4820 -33.4699 -33.4699 -33.4669 -33.4669 -33.4214 -33.4214 -33.4200 -33.4200 -33.4142 -33.4142 -33.4127 -33.4127 -5.2092 -5.2092 -4.0461 -4.0461 -3.7077 -3.7077 -3.6075 -3.6075 -3.6041 -3.6041 -3.5212 -3.5212 -3.4942 -3.4942 -3.4938 -3.4938 2.5214 2.5214 3.2103 3.2103 3.3395 3.3395 3.3408 3.3408 3.5928 3.5928 4.0818 4.0818 4.0835 4.0835 4.9560 4.9560 4.9945 4.9945 5.0241 5.0241 5.1379 5.1379 5.1509 5.1509 5.2034 5.2034 5.5158 5.5158 5.5518 5.5518 5.7917 5.7917 5.8008 5.8008 5.8337 5.8337 6.2078 6.2078 6.2271 6.2271 6.3358 6.3358 6.5726 6.5726 6.5894 6.5894 6.8258 6.8258 6.8666 6.8666 7.1747 7.1747 7.2706 7.2706 7.3426 7.3426 7.3926 7.3926 7.6016 7.6016 7.6370 7.6370 7.7927 7.7927 8.3704 8.3704 8.3792 8.3792 8.5736 8.5736 8.6375 8.6375 8.6415 8.6415 9.2712 9.2712 9.2792 9.2792 9.3050 9.3050 9.3129 9.3129 9.3595 9.3595 9.3644 9.3644 9.5081 9.5081 9.5091 9.5091 9.5846 9.5846 11.4729 11.4729 11.4738 11.4738 11.5260 11.5260 11.5814 11.5814 11.7016 11.7016 11.7113 11.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8268 0.8267 0.7265 0.7265 0.2849 0.2849 0.1821 0.1821 0.0072 0.0072 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 19262 PWs) bands (ev): -62.3673 -62.3673 -62.3662 -62.3662 -62.3656 -62.3656 -62.3655 -62.3655 -34.4320 -34.4320 -34.4306 -34.4306 -34.4290 -34.4290 -34.4200 -34.4200 -33.4875 -33.4875 -33.4823 -33.4823 -33.4689 -33.4689 -33.4683 -33.4683 -33.4208 -33.4208 -33.4207 -33.4207 -33.4136 -33.4136 -33.4135 -33.4135 -5.1511 -5.1511 -3.9999 -3.9999 -3.7008 -3.7008 -3.6896 -3.6896 -3.6878 -3.6878 -3.6828 -3.6828 -3.4163 -3.4163 -3.4144 -3.4144 2.6468 2.6468 3.2312 3.2312 3.5188 3.5188 3.5191 3.5191 3.5667 3.5667 4.0975 4.0975 4.1852 4.1852 4.7289 4.7289 5.0086 5.0086 5.0200 5.0200 5.0960 5.0960 5.2868 5.2868 5.3043 5.3043 5.3667 5.3667 5.5193 5.5193 5.7863 5.7863 5.7931 5.7931 5.8237 5.8237 5.8630 5.8630 6.0487 6.0487 6.5884 6.5884 6.5983 6.5983 6.6922 6.6922 6.8057 6.8057 6.9382 6.9382 7.0640 7.0640 7.1178 7.1178 7.1641 7.1641 7.4244 7.4244 7.5324 7.5324 7.5766 7.5766 7.8117 7.8117 8.1839 8.1839 8.2018 8.2018 8.6716 8.6716 8.6969 8.6969 8.8088 8.8088 8.9319 8.9319 9.3034 9.3034 9.3433 9.3433 9.3450 9.3450 9.3699 9.3699 9.3961 9.3961 9.5099 9.5099 9.7549 9.7549 9.7783 9.7783 11.2288 11.2288 11.2296 11.2296 11.2377 11.2377 11.3000 11.3000 11.7586 11.7586 11.8125 11.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3091 0.3090 0.0233 0.0233 0.0205 0.0205 0.0034 0.0034 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3652 -62.3652 -62.3644 -62.3644 -34.4315 -34.4315 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4793 -33.4793 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4185 -33.4185 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9449 8.9449 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5323 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4793 11.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 19215 PWs) bands (ev): -62.3661 -62.3661 -62.3657 -62.3657 -62.3653 -62.3653 -62.3635 -62.3635 -34.4317 -34.4317 -34.4303 -34.4303 -34.4277 -34.4277 -34.4211 -34.4211 -33.4866 -33.4866 -33.4795 -33.4795 -33.4730 -33.4730 -33.4669 -33.4669 -33.4215 -33.4215 -33.4185 -33.4185 -33.4155 -33.4155 -33.4129 -33.4129 -4.9499 -4.9499 -4.2174 -4.2174 -3.9932 -3.9932 -3.6392 -3.6392 -3.6334 -3.6334 -3.5320 -3.5320 -3.4754 -3.4754 -3.4055 -3.4055 2.9601 2.9601 3.3884 3.3884 3.5989 3.5989 3.8261 3.8261 3.9432 3.9432 4.2094 4.2094 4.2263 4.2263 4.5452 4.5452 4.8199 4.8199 4.9551 4.9551 4.9982 4.9982 5.1241 5.1241 5.2286 5.2286 5.3097 5.3097 5.4246 5.4246 5.6321 5.6321 5.6919 5.6919 5.7436 5.7436 5.9813 5.9813 6.0181 6.0181 6.3101 6.3101 6.4926 6.4927 6.5313 6.5313 6.6985 6.6985 6.8687 6.8687 7.0893 7.0893 7.1915 7.1915 7.3009 7.3009 7.3418 7.3418 7.4748 7.4748 7.5729 7.5729 7.7635 7.7635 7.8224 7.8224 8.3279 8.3279 8.6484 8.6484 8.9305 8.9305 8.9931 8.9931 9.1085 9.1085 9.2130 9.2130 9.2866 9.2866 9.3573 9.3573 9.3827 9.3827 9.4830 9.4830 9.5603 9.5603 9.6649 9.6649 9.8627 9.8627 11.1712 11.1712 11.2440 11.2440 11.2500 11.2500 11.2793 11.2793 11.3857 11.3857 11.4304 11.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.6061 0.6061 0.0084 0.0084 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 19266 PWs) bands (ev): -62.3679 -62.3679 -62.3662 -62.3662 -62.3653 -62.3653 -62.3653 -62.3653 -34.4319 -34.4319 -34.4304 -34.4304 -34.4278 -34.4278 -34.4214 -34.4214 -33.4873 -33.4873 -33.4764 -33.4764 -33.4763 -33.4763 -33.4666 -33.4666 -33.4220 -33.4220 -33.4176 -33.4176 -33.4170 -33.4170 -33.4125 -33.4125 -4.8811 -4.8811 -4.4709 -4.4709 -3.6658 -3.6658 -3.6259 -3.6259 -3.6211 -3.6211 -3.6063 -3.6063 -3.4873 -3.4873 -3.4856 -3.4856 3.0255 3.0255 3.3167 3.3167 3.6650 3.6650 3.6697 3.6697 4.0432 4.0432 4.2235 4.2235 4.2332 4.2332 4.7002 4.7002 4.7191 4.7191 4.7506 4.7506 5.1575 5.1575 5.1647 5.1647 5.3402 5.3402 5.4886 5.4886 5.5257 5.5257 5.5661 5.5661 5.6320 5.6320 5.6383 5.6383 5.7519 5.7519 5.9395 5.9395 5.9709 5.9709 6.4200 6.4200 6.4373 6.4373 6.7821 6.7821 6.7882 6.7882 6.9813 6.9813 7.2884 7.2884 7.3560 7.3560 7.5675 7.5675 7.6017 7.6017 7.7483 7.7483 7.7821 7.7821 8.3240 8.3240 8.3503 8.3503 8.6395 8.6395 8.6425 8.6425 9.0205 9.0205 9.0932 9.0932 9.2928 9.2928 9.3094 9.3094 9.3336 9.3336 9.4469 9.4469 9.4539 9.4539 9.4948 9.4948 9.5101 9.5101 9.6286 9.6286 11.1833 11.1833 11.2968 11.2968 11.3042 11.3042 11.3175 11.3175 11.3206 11.3206 11.3373 11.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4935 0.4935 0.2230 0.2230 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3652 -62.3652 -62.3644 -62.3644 -34.4315 -34.4315 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4793 -33.4793 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4185 -33.4185 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9449 8.9449 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5324 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4793 11.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 19206 PWs) bands (ev): -62.3659 -62.3659 -62.3659 -62.3659 -62.3639 -62.3639 -62.3639 -62.3639 -34.4309 -34.4309 -34.4309 -34.4309 -34.4244 -34.4244 -34.4244 -34.4244 -33.4826 -33.4826 -33.4826 -33.4826 -33.4702 -33.4702 -33.4702 -33.4702 -33.4201 -33.4201 -33.4200 -33.4200 -33.4143 -33.4143 -33.4143 -33.4143 -4.5636 -4.5636 -4.5635 -4.5635 -3.8011 -3.8011 -3.8011 -3.8011 -3.7545 -3.7545 -3.7545 -3.7545 -3.3615 -3.3615 -3.3615 -3.3615 3.5173 3.5173 3.5173 3.5173 3.8485 3.8485 3.8485 3.8485 4.1243 4.1243 4.1244 4.1244 4.7944 4.7944 4.7945 4.7945 4.8290 4.8290 4.8290 4.8290 4.8462 4.8462 4.8462 4.8462 5.0859 5.0859 5.0860 5.0860 5.4502 5.4502 5.4502 5.4502 5.6560 5.6560 5.6561 5.6561 5.8283 5.8283 5.8283 5.8283 6.0769 6.0769 6.0769 6.0769 6.8616 6.8616 6.8616 6.8616 6.9680 6.9680 6.9680 6.9680 7.1234 7.1234 7.1234 7.1234 7.4229 7.4229 7.4229 7.4229 7.5792 7.5792 7.5792 7.5792 7.7333 7.7333 7.7333 7.7333 8.5785 8.5785 8.5785 8.5785 9.1811 9.1811 9.1811 9.1811 9.3506 9.3506 9.3506 9.3506 9.4920 9.4920 9.4920 9.4920 9.7220 9.7220 9.7220 9.7220 9.9869 9.9869 9.9869 9.9869 10.6273 10.6273 10.6273 10.6273 10.6621 10.6621 10.6622 10.6622 11.6776 11.6776 11.6776 11.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0138 0.0138 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3652 -62.3652 -62.3644 -62.3644 -34.4315 -34.4315 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4793 -33.4793 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4185 -33.4185 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9448 8.9448 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5323 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4793 11.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 19215 PWs) bands (ev): -62.3661 -62.3661 -62.3658 -62.3658 -62.3653 -62.3653 -62.3635 -62.3635 -34.4317 -34.4317 -34.4304 -34.4304 -34.4277 -34.4277 -34.4212 -34.4212 -33.4866 -33.4866 -33.4795 -33.4795 -33.4730 -33.4730 -33.4669 -33.4669 -33.4215 -33.4215 -33.4185 -33.4185 -33.4154 -33.4154 -33.4129 -33.4129 -4.9499 -4.9499 -4.2174 -4.2174 -3.9933 -3.9933 -3.6392 -3.6392 -3.6334 -3.6334 -3.5321 -3.5321 -3.4754 -3.4754 -3.4055 -3.4055 2.9601 2.9601 3.3884 3.3884 3.5989 3.5989 3.8261 3.8261 3.9432 3.9432 4.2094 4.2094 4.2263 4.2263 4.5452 4.5452 4.8199 4.8199 4.9551 4.9551 4.9982 4.9982 5.1241 5.1241 5.2286 5.2286 5.3097 5.3097 5.4246 5.4246 5.6321 5.6321 5.6919 5.6919 5.7436 5.7436 5.9813 5.9813 6.0181 6.0181 6.3101 6.3101 6.4926 6.4927 6.5313 6.5313 6.6985 6.6985 6.8687 6.8687 7.0893 7.0893 7.1916 7.1916 7.3009 7.3009 7.3417 7.3418 7.4748 7.4748 7.5729 7.5729 7.7635 7.7635 7.8224 7.8224 8.3279 8.3279 8.6484 8.6484 8.9305 8.9305 8.9931 8.9931 9.1085 9.1085 9.2130 9.2130 9.2866 9.2866 9.3573 9.3573 9.3827 9.3827 9.4830 9.4830 9.5603 9.5603 9.6649 9.6649 9.8627 9.8627 11.1712 11.1712 11.2440 11.2440 11.2500 11.2500 11.2793 11.2793 11.3857 11.3857 11.4304 11.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.6061 0.6061 0.0084 0.0084 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 19208 PWs) bands (ev): -62.3656 -62.3656 -62.3656 -62.3656 -62.3642 -62.3642 -62.3642 -62.3642 -34.4313 -34.4313 -34.4306 -34.4306 -34.4247 -34.4247 -34.4241 -34.4241 -33.4847 -33.4847 -33.4782 -33.4782 -33.4748 -33.4748 -33.4678 -33.4678 -33.4212 -33.4212 -33.4171 -33.4171 -33.4170 -33.4170 -33.4134 -33.4134 -4.5232 -4.5232 -4.5227 -4.5227 -4.0271 -4.0271 -4.0255 -4.0255 -3.4759 -3.4759 -3.4719 -3.4719 -3.4550 -3.4550 -3.4524 -3.4524 3.5965 3.5965 3.6019 3.6019 3.7260 3.7260 3.7319 3.7319 4.3559 4.3559 4.3602 4.3602 4.5245 4.5245 4.5288 4.5288 4.5805 4.5805 4.5848 4.5848 4.9988 4.9988 5.0129 5.0129 5.1176 5.1176 5.1246 5.1246 5.3105 5.3105 5.3691 5.3691 5.6349 5.6349 5.6363 5.6363 6.0858 6.0858 6.1045 6.1046 6.3665 6.3665 6.3681 6.3681 6.6189 6.6189 6.6383 6.6383 6.9178 6.9178 7.0185 7.0185 7.0764 7.0764 7.1748 7.1748 7.1845 7.1845 7.2449 7.2449 7.5974 7.5974 7.6281 7.6281 7.6993 7.6993 7.7563 7.7563 8.9286 8.9286 8.9462 8.9462 9.0193 9.0194 9.0194 9.0194 9.2865 9.2865 9.3135 9.3135 9.4484 9.4484 9.4670 9.4670 9.6932 9.6933 9.7170 9.7170 9.9324 9.9324 9.9440 9.9440 10.7577 10.7577 10.7631 10.7631 10.9923 10.9923 10.9992 10.9992 11.4052 11.4052 11.4090 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6082 0.6081 0.1754 0.1754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.1021 ( 19266 PWs) bands (ev): -62.3672 -62.3672 -62.3662 -62.3662 -62.3657 -62.3657 -62.3657 -62.3657 -34.4322 -34.4322 -34.4305 -34.4305 -34.4296 -34.4296 -34.4193 -34.4193 -33.4884 -33.4884 -33.4820 -33.4820 -33.4698 -33.4698 -33.4670 -33.4670 -33.4215 -33.4215 -33.4200 -33.4200 -33.4142 -33.4142 -33.4128 -33.4128 -5.2092 -5.2092 -4.0461 -4.0461 -3.7077 -3.7077 -3.6075 -3.6075 -3.6041 -3.6041 -3.5212 -3.5212 -3.4942 -3.4942 -3.4938 -3.4938 2.5214 2.5214 3.2103 3.2103 3.3395 3.3395 3.3408 3.3408 3.5928 3.5928 4.0818 4.0818 4.0835 4.0835 4.9560 4.9560 4.9945 4.9945 5.0241 5.0241 5.1379 5.1379 5.1509 5.1509 5.2034 5.2034 5.5158 5.5158 5.5518 5.5518 5.7917 5.7917 5.8008 5.8008 5.8337 5.8337 6.2078 6.2078 6.2271 6.2271 6.3358 6.3358 6.5726 6.5726 6.5894 6.5894 6.8258 6.8258 6.8666 6.8666 7.1747 7.1747 7.2706 7.2706 7.3426 7.3426 7.3926 7.3926 7.6016 7.6016 7.6370 7.6370 7.7927 7.7927 8.3704 8.3704 8.3792 8.3792 8.5736 8.5736 8.6375 8.6375 8.6415 8.6415 9.2712 9.2712 9.2792 9.2792 9.3050 9.3050 9.3129 9.3129 9.3595 9.3595 9.3644 9.3644 9.5081 9.5081 9.5091 9.5091 9.5846 9.5846 11.4729 11.4729 11.4738 11.4738 11.5260 11.5260 11.5814 11.5814 11.7016 11.7016 11.7113 11.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8267 0.8267 0.7265 0.7265 0.2849 0.2849 0.1821 0.1821 0.0072 0.0072 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443 0.2041 ( 19262 PWs) bands (ev): -62.3673 -62.3673 -62.3662 -62.3662 -62.3656 -62.3656 -62.3655 -62.3655 -34.4320 -34.4320 -34.4306 -34.4306 -34.4290 -34.4290 -34.4200 -34.4200 -33.4875 -33.4875 -33.4823 -33.4823 -33.4689 -33.4689 -33.4683 -33.4683 -33.4208 -33.4208 -33.4207 -33.4207 -33.4136 -33.4136 -33.4135 -33.4135 -5.1511 -5.1511 -3.9999 -3.9999 -3.7008 -3.7008 -3.6896 -3.6896 -3.6878 -3.6878 -3.6828 -3.6828 -3.4163 -3.4163 -3.4144 -3.4144 2.6468 2.6468 3.2312 3.2312 3.5188 3.5188 3.5191 3.5191 3.5667 3.5667 4.0975 4.0975 4.1852 4.1852 4.7289 4.7289 5.0086 5.0086 5.0200 5.0200 5.0960 5.0960 5.2868 5.2868 5.3043 5.3043 5.3667 5.3667 5.5193 5.5193 5.7863 5.7863 5.7931 5.7931 5.8237 5.8237 5.8630 5.8630 6.0487 6.0487 6.5884 6.5884 6.5983 6.5983 6.6922 6.6922 6.8057 6.8057 6.9382 6.9382 7.0640 7.0640 7.1178 7.1178 7.1641 7.1641 7.4244 7.4244 7.5324 7.5324 7.5766 7.5766 7.8117 7.8117 8.1839 8.1839 8.2018 8.2018 8.6717 8.6717 8.6969 8.6969 8.8088 8.8088 8.9319 8.9319 9.3034 9.3034 9.3433 9.3433 9.3450 9.3450 9.3699 9.3699 9.3961 9.3961 9.5099 9.5099 9.7549 9.7549 9.7783 9.7783 11.2288 11.2288 11.2296 11.2296 11.2377 11.2377 11.3000 11.3000 11.7586 11.7586 11.8125 11.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3090 0.3090 0.0233 0.0233 0.0205 0.0205 0.0034 0.0034 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.7144 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3651 -62.3651 -62.3645 -62.3645 -34.4315 -34.4315 -34.4306 -34.4306 -34.4268 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11.2407 11.4395 11.4395 11.4798 11.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1443-0.4082 ( 19215 PWs) bands (ev): -62.3661 -62.3661 -62.3658 -62.3658 -62.3653 -62.3653 -62.3635 -62.3635 -34.4317 -34.4317 -34.4304 -34.4304 -34.4277 -34.4277 -34.4212 -34.4212 -33.4866 -33.4866 -33.4795 -33.4795 -33.4730 -33.4730 -33.4669 -33.4669 -33.4215 -33.4215 -33.4185 -33.4185 -33.4154 -33.4154 -33.4129 -33.4129 -4.9499 -4.9499 -4.2174 -4.2174 -3.9932 -3.9932 -3.6392 -3.6392 -3.6334 -3.6334 -3.5320 -3.5320 -3.4754 -3.4754 -3.4055 -3.4055 2.9601 2.9601 3.3884 3.3884 3.5989 3.5989 3.8261 3.8261 3.9432 3.9432 4.2094 4.2094 4.2263 4.2263 4.5452 4.5452 4.8199 4.8199 4.9551 4.9551 4.9982 4.9982 5.1241 5.1241 5.2286 5.2286 5.3097 5.3097 5.4246 5.4246 5.6321 5.6321 5.6919 5.6919 5.7436 5.7436 5.9813 5.9813 6.0181 6.0181 6.3101 6.3101 6.4926 6.4927 6.5313 6.5313 6.6985 6.6985 6.8687 6.8687 7.0893 7.0893 7.1916 7.1916 7.3009 7.3009 7.3417 7.3418 7.4748 7.4748 7.5729 7.5729 7.7635 7.7635 7.8224 7.8224 8.3279 8.3279 8.6484 8.6484 8.9305 8.9305 8.9931 8.9931 9.1085 9.1085 9.2130 9.2130 9.2866 9.2866 9.3573 9.3573 9.3827 9.3827 9.4830 9.4830 9.5603 9.5603 9.6649 9.6649 9.8627 9.8627 11.1712 11.1712 11.2440 11.2440 11.2500 11.2500 11.2793 11.2793 11.3857 11.3857 11.4304 11.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.6061 0.6061 0.0084 0.0084 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.2041 ( 19266 PWs) bands (ev): -62.3679 -62.3679 -62.3662 -62.3662 -62.3653 -62.3653 -62.3653 -62.3653 -34.4319 -34.4319 -34.4304 -34.4304 -34.4278 -34.4278 -34.4214 -34.4214 -33.4874 -33.4874 -33.4764 -33.4764 -33.4764 -33.4764 -33.4666 -33.4666 -33.4220 -33.4220 -33.4176 -33.4176 -33.4170 -33.4170 -33.4126 -33.4126 -4.8811 -4.8811 -4.4709 -4.4709 -3.6658 -3.6658 -3.6259 -3.6259 -3.6211 -3.6211 -3.6063 -3.6063 -3.4873 -3.4873 -3.4856 -3.4856 3.0255 3.0255 3.3167 3.3167 3.6650 3.6650 3.6697 3.6697 4.0432 4.0432 4.2235 4.2235 4.2332 4.2332 4.7002 4.7002 4.7191 4.7191 4.7506 4.7506 5.1575 5.1575 5.1647 5.1647 5.3402 5.3402 5.4886 5.4886 5.5257 5.5257 5.5661 5.5661 5.6320 5.6320 5.6383 5.6383 5.7519 5.7519 5.9395 5.9395 5.9709 5.9709 6.4199 6.4199 6.4373 6.4373 6.7821 6.7821 6.7882 6.7882 6.9813 6.9813 7.2884 7.2884 7.3560 7.3560 7.5675 7.5675 7.6017 7.6017 7.7483 7.7483 7.7821 7.7821 8.3240 8.3240 8.3503 8.3503 8.6395 8.6395 8.6425 8.6425 9.0205 9.0205 9.0932 9.0932 9.2928 9.2928 9.3094 9.3094 9.3336 9.3336 9.4469 9.4469 9.4539 9.4539 9.4948 9.4948 9.5101 9.5101 9.6286 9.6286 11.1832 11.1832 11.2968 11.2968 11.3042 11.3042 11.3176 11.3176 11.3206 11.3206 11.3374 11.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4935 0.4935 0.2230 0.2230 0.0463 0.0463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887 0.5103 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3651 -62.3651 -62.3644 -62.3644 -34.4316 -34.4316 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4792 -33.4792 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4184 -33.4184 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9449 8.9449 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5323 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4793 11.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2887-0.4082 ( 19206 PWs) bands (ev): -62.3659 -62.3659 -62.3659 -62.3659 -62.3639 -62.3639 -62.3639 -62.3639 -34.4309 -34.4309 -34.4309 -34.4309 -34.4244 -34.4244 -34.4244 -34.4244 -33.4826 -33.4826 -33.4826 -33.4826 -33.4702 -33.4702 -33.4702 -33.4702 -33.4201 -33.4201 -33.4200 -33.4200 -33.4143 -33.4143 -33.4143 -33.4143 -4.5636 -4.5636 -4.5636 -4.5636 -3.8011 -3.8011 -3.8011 -3.8011 -3.7545 -3.7545 -3.7545 -3.7545 -3.3615 -3.3615 -3.3615 -3.3615 3.5173 3.5173 3.5173 3.5173 3.8485 3.8485 3.8485 3.8485 4.1244 4.1244 4.1244 4.1244 4.7945 4.7945 4.7945 4.7945 4.8290 4.8290 4.8290 4.8290 4.8462 4.8462 4.8462 4.8462 5.0860 5.0860 5.0860 5.0860 5.4502 5.4502 5.4502 5.4502 5.6561 5.6561 5.6561 5.6561 5.8283 5.8283 5.8283 5.8283 6.0769 6.0769 6.0769 6.0769 6.8616 6.8616 6.8616 6.8616 6.9680 6.9680 6.9680 6.9680 7.1234 7.1234 7.1234 7.1234 7.4229 7.4229 7.4229 7.4229 7.5792 7.5792 7.5792 7.5792 7.7333 7.7333 7.7333 7.7333 8.5785 8.5785 8.5785 8.5785 9.1811 9.1811 9.1811 9.1811 9.3506 9.3506 9.3506 9.3506 9.4920 9.4920 9.4920 9.4920 9.7220 9.7220 9.7220 9.7220 9.9869 9.9869 9.9869 9.9869 10.6273 10.6273 10.6273 10.6273 10.6621 10.6621 10.6622 10.6622 11.6776 11.6776 11.8149 11.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0138 0.0138 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.5774 0.1021 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3651 -62.3651 -62.3644 -62.3644 -34.4316 -34.4316 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4792 -33.4792 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4184 -33.4184 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9449 8.9449 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5323 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4794 11.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.1021 ( 19248 PWs) bands (ev): -62.3674 -62.3674 -62.3661 -62.3661 -62.3651 -62.3651 -62.3645 -62.3645 -34.4315 -34.4315 -34.4306 -34.4306 -34.4268 -34.4268 -34.4223 -34.4223 -33.4858 -33.4858 -33.4793 -33.4793 -33.4736 -33.4736 -33.4676 -33.4676 -33.4215 -33.4215 -33.4185 -33.4185 -33.4159 -33.4159 -33.4132 -33.4132 -4.8157 -4.8157 -4.3446 -4.3446 -3.9695 -3.9695 -3.7315 -3.7315 -3.7038 -3.7038 -3.4939 -3.4939 -3.4334 -3.4334 -3.4091 -3.4091 3.1758 3.1758 3.4645 3.4645 3.7632 3.7632 3.8671 3.8671 4.0030 4.0030 4.3388 4.3388 4.3767 4.3767 4.3983 4.3983 4.7716 4.7716 4.8214 4.8214 5.0378 5.0378 5.1275 5.1275 5.2038 5.2038 5.3064 5.3064 5.3238 5.3238 5.5636 5.5636 5.5840 5.5840 5.7151 5.7151 5.8866 5.8866 5.9159 5.9159 6.3307 6.3307 6.4106 6.4106 6.6337 6.6337 6.7502 6.7502 6.8168 6.8168 7.0383 7.0383 7.1202 7.1202 7.1997 7.1997 7.2765 7.2765 7.5305 7.5305 7.6036 7.6036 7.6825 7.6825 7.8593 7.8593 8.0095 8.0095 8.6771 8.6771 8.9167 8.9167 8.9449 8.9449 9.1846 9.1846 9.2440 9.2440 9.3473 9.3473 9.3664 9.3664 9.4497 9.4497 9.5323 9.5324 9.6421 9.6421 9.8144 9.8144 9.8760 9.8760 10.8588 10.8588 10.9456 10.9456 10.9957 10.9957 11.2406 11.2406 11.4395 11.4395 11.4794 11.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9723 0.9723 0.0174 0.0174 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443 0.4082 ( 19215 PWs) bands (ev): -62.3661 -62.3661 -62.3657 -62.3657 -62.3653 -62.3653 -62.3635 -62.3635 -34.4317 -34.4317 -34.4303 -34.4303 -34.4277 -34.4277 -34.4211 -34.4211 -33.4866 -33.4866 -33.4795 -33.4795 -33.4730 -33.4730 -33.4669 -33.4669 -33.4215 -33.4215 -33.4185 -33.4185 -33.4155 -33.4155 -33.4129 -33.4129 -4.9499 -4.9499 -4.2174 -4.2174 -3.9932 -3.9932 -3.6392 -3.6392 -3.6334 -3.6334 -3.5320 -3.5320 -3.4754 -3.4754 -3.4055 -3.4055 2.9601 2.9601 3.3884 3.3884 3.5989 3.5989 3.8261 3.8261 3.9432 3.9432 4.2094 4.2094 4.2263 4.2263 4.5452 4.5452 4.8199 4.8199 4.9551 4.9551 4.9982 4.9982 5.1241 5.1241 5.2286 5.2286 5.3097 5.3097 5.4246 5.4246 5.6321 5.6321 5.6919 5.6919 5.7436 5.7436 5.9813 5.9813 6.0181 6.0181 6.3101 6.3101 6.4926 6.4927 6.5313 6.5313 6.6985 6.6985 6.8687 6.8687 7.0893 7.0893 7.1915 7.1915 7.3009 7.3009 7.3418 7.3418 7.4748 7.4748 7.5729 7.5729 7.7635 7.7635 7.8224 7.8224 8.3279 8.3279 8.6484 8.6484 8.9305 8.9305 8.9931 8.9931 9.1085 9.1085 9.2130 9.2130 9.2866 9.2866 9.3573 9.3573 9.3827 9.3827 9.4830 9.4830 9.5603 9.5603 9.6649 9.6649 9.8627 9.8627 11.1712 11.1712 11.2440 11.2440 11.2500 11.2500 11.2793 11.2793 11.3857 11.3857 11.4304 11.4304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.6061 0.6061 0.0084 0.0084 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.7500 0.1443-0.2041 ( 19208 PWs) bands (ev): -62.3656 -62.3656 -62.3656 -62.3656 -62.3642 -62.3642 -62.3642 -62.3642 -34.4313 -34.4313 -34.4306 -34.4306 -34.4247 -34.4247 -34.4241 -34.4241 -33.4847 -33.4847 -33.4782 -33.4782 -33.4748 -33.4748 -33.4678 -33.4678 -33.4212 -33.4212 -33.4171 -33.4171 -33.4170 -33.4170 -33.4134 -33.4134 -4.5232 -4.5232 -4.5227 -4.5227 -4.0271 -4.0271 -4.0255 -4.0255 -3.4759 -3.4759 -3.4719 -3.4719 -3.4550 -3.4550 -3.4524 -3.4524 3.5965 3.5965 3.6019 3.6019 3.7260 3.7260 3.7319 3.7319 4.3559 4.3559 4.3602 4.3602 4.5245 4.5245 4.5288 4.5288 4.5805 4.5805 4.5848 4.5848 4.9988 4.9988 5.0129 5.0129 5.1176 5.1176 5.1246 5.1246 5.3105 5.3105 5.3691 5.3691 5.6349 5.6349 5.6363 5.6363 6.0858 6.0858 6.1045 6.1046 6.3665 6.3665 6.3681 6.3681 6.6189 6.6189 6.6383 6.6383 6.9178 6.9178 7.0185 7.0185 7.0764 7.0764 7.1748 7.1748 7.1845 7.1845 7.2449 7.2449 7.5974 7.5974 7.6281 7.6281 7.6993 7.6993 7.7563 7.7563 8.9286 8.9286 8.9462 8.9462 9.0193 9.0194 9.0194 9.0194 9.2865 9.2865 9.3135 9.3135 9.4484 9.4484 9.4670 9.4670 9.6932 9.6933 9.7170 9.7170 9.9324 9.9324 9.9440 9.9440 10.7577 10.7577 10.7631 10.7631 10.9923 10.9923 10.9992 10.9992 11.4052 11.4052 11.4090 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6082 0.6081 0.1754 0.1754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2925 ev ! total energy = -1098.49807012 Ry Harris-Foulkes estimate = -1098.49807013 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -548.07817403 Ry hartree contribution = 342.54465010 Ry xc contribution = -208.89862611 Ry ewald contribution = -684.06429779 Ry smearing contrib. (-TS) = -0.00162229 Ry convergence has been achieved in 24 iterations Writing output data file Cr2CuS4.save init_run : 10.51s CPU 10.68s WALL ( 1 calls) electrons : 653.85s CPU 658.27s WALL ( 1 calls) Called by init_run: wfcinit : 10.11s CPU 10.23s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 550.92s CPU 554.52s WALL ( 24 calls) sum_band : 98.38s CPU 99.12s WALL ( 24 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.22s CPU 0.23s WALL ( 25 calls) newd : 4.18s CPU 4.20s WALL ( 25 calls) mix_rho : 0.17s CPU 0.17s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.53s CPU 1.50s WALL ( 1176 calls) cegterg : 528.47s CPU 531.77s WALL ( 576 calls) Called by sum_band: sum_band:bec : 7.12s CPU 7.09s WALL ( 576 calls) addusdens : 1.37s CPU 1.38s WALL ( 24 calls) Called by *egterg: h_psi : 393.33s CPU 396.56s WALL ( 1919 calls) s_psi : 29.80s CPU 29.74s WALL ( 1919 calls) g_psi : 0.44s CPU 0.40s WALL ( 1319 calls) cdiaghg : 64.09s CPU 64.39s WALL ( 1895 calls) cegterg:over : 17.67s CPU 17.59s WALL ( 1319 calls) cegterg:upda : 12.25s CPU 12.25s WALL ( 1319 calls) cegterg:last : 6.34s CPU 6.32s WALL ( 576 calls) cdiaghg:chol : 2.79s CPU 2.92s WALL ( 1895 calls) cdiaghg:inve : 2.27s CPU 2.25s WALL ( 1895 calls) cdiaghg:para : 4.55s CPU 4.71s WALL ( 3790 calls) Called by h_psi: h_psi:vloc : 334.36s CPU 337.67s WALL ( 1919 calls) h_psi:vnl : 58.26s CPU 58.09s WALL ( 1919 calls) add_vuspsi : 30.31s CPU 30.25s WALL ( 1919 calls) General routines calbec : 39.82s CPU 39.72s WALL ( 2495 calls) fft : 0.35s CPU 0.38s WALL ( 471 calls) fftw : 394.32s CPU 398.34s WALL ( 983756 calls) Parallel routines fft_scatter : 192.42s CPU 194.39s WALL ( 984227 calls) PWSCF : 11m18.92s CPU 11m27.62s WALL This run was terminated on: 12:19:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=