Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 44 12 2707 1984 296 Max 56 45 13 2713 2001 303 Sum 1981 1613 457 97581 71747 10767 bravais-lattice index = 14 lattice parameter (alat) = 7.6364 a.u. unit-cell volume = 1302.9935 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 7.636383 celldm(2)= 1.586488 celldm(3)= 1.844345 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.586488 0.000000 ) a(3) = ( 0.000000 0.000000 1.844345 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.630323 -0.000000 ) b(3) = ( 0.000000 0.000000 0.542198 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Os 16.00 190.23000 Os( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1807326), wk = 0.0370370 k( 3) = ( 0.0000000 0.2101076 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2101076 0.1807326), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1807326), wk = 0.0740741 k( 7) = ( 0.1666667 0.2101076 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2101076 0.1807326), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1807326), wk = 0.0740741 k( 11) = ( 0.3333333 0.2101076 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2101076 0.1807326), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1807326), wk = 0.0370370 k( 15) = ( -0.5000000 0.2101076 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2101076 0.1807326), wk = 0.0370370 k( 17) = ( 0.0000000 0.2101076 -0.1807326), wk = 0.0370370 k( 18) = ( -0.1666667 0.2101076 -0.1807326), wk = 0.0740741 k( 19) = ( -0.3333333 0.2101076 -0.1807326), wk = 0.0740741 k( 20) = ( 0.5000000 0.2101076 -0.1807326), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 97581 G-vectors FFT dimensions: ( 40, 64, 75) Smooth grid: 71747 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 516, 116) NL pseudopotentials 1.32 Mb ( 258, 336) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2713) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 516, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.19 Mb ( 336, 2, 116) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 95.98812, renormalised to 96.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 2.5 total cpu time spent up to now is 23.7 secs total energy = -884.73407597 Ry Harris-Foulkes estimate = -884.94457364 Ry estimated scf accuracy < 0.35343841 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 4.3 total cpu time spent up to now is 35.8 secs total energy = -884.63332379 Ry Harris-Foulkes estimate = -884.93056401 Ry estimated scf accuracy < 0.68823583 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 3.8 total cpu time spent up to now is 47.2 secs total energy = -884.76344235 Ry Harris-Foulkes estimate = -884.91118453 Ry estimated scf accuracy < 0.56142218 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.1 secs total energy = -884.82706878 Ry Harris-Foulkes estimate = -884.83126132 Ry estimated scf accuracy < 0.00970599 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 6.7 total cpu time spent up to now is 72.9 secs total energy = -884.83308602 Ry Harris-Foulkes estimate = -884.83357869 Ry estimated scf accuracy < 0.00203647 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 2.1 total cpu time spent up to now is 80.6 secs total energy = -884.83289899 Ry Harris-Foulkes estimate = -884.83354264 Ry estimated scf accuracy < 0.00346923 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 2.1 total cpu time spent up to now is 87.9 secs total energy = -884.83322459 Ry Harris-Foulkes estimate = -884.83330395 Ry estimated scf accuracy < 0.00039252 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.2 total cpu time spent up to now is 95.6 secs total energy = -884.83327480 Ry Harris-Foulkes estimate = -884.83327723 Ry estimated scf accuracy < 0.00000851 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 5.0 total cpu time spent up to now is 109.4 secs total energy = -884.83328105 Ry Harris-Foulkes estimate = -884.83328400 Ry estimated scf accuracy < 0.00001253 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.1 secs total energy = -884.83328170 Ry Harris-Foulkes estimate = -884.83328314 Ry estimated scf accuracy < 0.00000698 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 1.1 total cpu time spent up to now is 124.7 secs total energy = -884.83328190 Ry Harris-Foulkes estimate = -884.83328220 Ry estimated scf accuracy < 0.00000120 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.6 total cpu time spent up to now is 134.2 secs total energy = -884.83328217 Ry Harris-Foulkes estimate = -884.83328219 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.2 total cpu time spent up to now is 142.1 secs total energy = -884.83328217 Ry Harris-Foulkes estimate = -884.83328218 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 149.2 secs total energy = -884.83328217 Ry Harris-Foulkes estimate = -884.83328217 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 4.0 total cpu time spent up to now is 159.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8935 PWs) bands (ev): -70.9306 -70.9306 -70.9305 -70.9305 -70.9197 -70.9197 -70.9196 -70.9196 -39.3621 -39.3621 -39.3616 -39.3616 -39.3267 -39.3267 -39.3259 -39.3259 -27.2638 -27.2638 -27.2616 -27.2616 -27.2219 -27.2219 -27.2202 -27.2202 -27.2199 -27.2199 -27.2174 -27.2174 -27.0905 -27.0905 -27.0894 -27.0894 3.6793 3.6793 5.6925 5.6925 5.7305 5.7305 5.9881 5.9881 8.8281 8.8281 8.9931 8.9931 9.4841 9.4841 9.5558 9.5558 9.7812 9.7812 9.9476 9.9476 10.0111 10.0111 10.2738 10.2738 10.3982 10.3982 10.5516 10.5516 10.9357 10.9357 10.9635 10.9635 11.7645 11.7645 11.8090 11.8090 11.9552 11.9552 12.1276 12.1276 12.1332 12.1332 12.3382 12.3382 12.6921 12.6921 13.0851 13.0851 13.1475 13.1475 13.5120 13.5120 13.6290 13.6290 13.6457 13.6457 13.7128 13.7128 13.8321 13.8321 14.0456 14.0456 14.6120 14.6120 14.9008 14.9008 15.0018 15.0018 15.4024 15.4024 15.9564 15.9564 16.0726 16.0726 16.1238 16.1238 16.3391 16.3391 16.8457 16.8457 16.9590 16.9590 17.2499 17.2499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1807 ( 8925 PWs) bands (ev): -70.9306 -70.9306 -70.9305 -70.9305 -70.9197 -70.9197 -70.9196 -70.9196 -39.3619 -39.3619 -39.3617 -39.3617 -39.3265 -39.3265 -39.3261 -39.3261 -27.2632 -27.2632 -27.2621 -27.2621 -27.2211 -27.2211 -27.2202 -27.2202 -27.2197 -27.2197 -27.2182 -27.2182 -27.0902 -27.0902 -27.0897 -27.0897 3.9990 3.9990 4.8248 4.8248 6.0498 6.0498 6.0982 6.0982 9.0204 9.0204 9.2542 9.2542 9.3253 9.3253 9.5343 9.5343 9.6383 9.6383 9.8958 9.8958 10.1265 10.1265 10.2513 10.2513 10.4010 10.4010 10.7394 10.7394 10.8240 10.8240 11.3447 11.3447 11.4607 11.4607 11.6240 11.6240 11.6935 11.6935 11.9036 11.9036 12.4790 12.4790 12.5920 12.5920 12.7836 12.7836 12.9270 12.9270 13.1588 13.1588 13.3199 13.3199 13.3872 13.3872 13.5964 13.5964 13.6585 13.6585 13.8786 13.8786 14.1844 14.1844 14.3056 14.3056 15.0894 15.0894 15.2994 15.2994 15.5642 15.5642 15.7045 15.7045 15.9142 15.9142 16.2978 16.2978 16.3941 16.3941 16.8258 16.8258 17.0244 17.0244 17.1988 17.1988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.0000 ( 8960 PWs) bands (ev): -70.9306 -70.9306 -70.9305 -70.9305 -70.9197 -70.9197 -70.9196 -70.9196 -39.3620 -39.3620 -39.3618 -39.3618 -39.3265 -39.3265 -39.3261 -39.3261 -27.2630 -27.2630 -27.2619 -27.2619 -27.2220 -27.2220 -27.2209 -27.2209 -27.2190 -27.2190 -27.2179 -27.2179 -27.0903 -27.0903 -27.0897 -27.0897 4.1000 4.1000 5.1063 5.1063 5.8649 5.8649 5.9717 5.9717 8.4464 8.4464 8.5127 8.5127 9.2959 9.2959 9.7768 9.7768 9.8445 9.8445 9.9407 9.9407 10.0532 10.0532 10.2181 10.2181 10.7173 10.7173 10.8219 10.8219 11.0119 11.0119 11.0661 11.0661 11.3599 11.3599 11.7985 11.7985 12.1940 12.1940 12.3908 12.3908 12.4804 12.4804 12.6829 12.6829 12.8504 12.8504 13.0167 13.0167 13.0888 13.0888 13.1353 13.1353 13.4312 13.4312 13.7218 13.7218 13.8533 13.8533 14.0300 14.0300 14.1520 14.1520 14.3320 14.3320 14.5217 14.5217 14.8138 14.8138 15.4741 15.4741 15.5380 15.5380 16.0268 16.0268 16.2814 16.2814 16.5583 16.5583 16.7176 16.7176 17.2516 17.2516 17.5651 17.5651 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 0.9998 0.9998 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.1807 ( 8959 PWs) bands (ev): -70.9306 -70.9306 -70.9305 -70.9305 -70.9197 -70.9197 -70.9197 -70.9197 -39.3619 -39.3619 -39.3618 -39.3618 -39.3264 -39.3264 -39.3262 -39.3262 -27.2627 -27.2627 -27.2622 -27.2622 -27.2211 -27.2211 -27.2204 -27.2204 -27.2196 -27.2196 -27.2187 -27.2187 -27.0901 -27.0901 -27.0898 -27.0898 4.3777 4.3777 4.9832 4.9832 5.6036 5.6036 5.8849 5.8849 8.6211 8.6211 8.8036 8.8036 9.0201 9.0201 9.3290 9.3290 9.9750 9.9750 10.0260 10.0260 10.2140 10.2140 10.3675 10.3675 10.6215 10.6215 10.8103 10.8103 11.1359 11.1359 11.2745 11.2745 11.5360 11.5360 11.7360 11.7360 12.0072 12.0072 12.2976 12.2976 12.3791 12.3791 12.5022 12.5022 12.6924 12.6924 12.9182 12.9182 13.0555 13.0555 13.2550 13.2550 13.3596 13.3596 13.7726 13.7726 13.9274 13.9274 14.0214 14.0214 14.1716 14.1716 14.3069 14.3069 15.0535 15.0535 15.2319 15.2319 15.3383 15.3383 15.4207 15.4207 15.7103 15.7103 15.8724 15.8724 16.9562 16.9562 16.9922 16.9922 17.1338 17.1338 17.2510 17.2510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8950 PWs) bands (ev): -70.9298 -70.9298 -70.9298 -70.9298 -70.9204 -70.9204 -70.9203 -70.9203 -39.3598 -39.3598 -39.3595 -39.3595 -39.3292 -39.3292 -39.3285 -39.3285 -27.2664 -27.2664 -27.2639 -27.2639 -27.2400 -27.2400 -27.2386 -27.2386 -27.1953 -27.1953 -27.1933 -27.1933 -27.0964 -27.0964 -27.0958 -27.0958 3.9627 3.9627 5.7882 5.7882 5.8567 5.8567 6.0017 6.0017 8.6754 8.6754 9.0685 9.0685 9.5549 9.5549 9.6940 9.6940 9.7663 9.7663 10.0250 10.0250 10.1420 10.1420 10.2388 10.2388 10.4392 10.4392 10.7772 10.7772 11.0570 11.0570 11.0997 11.0997 11.4381 11.4381 11.6268 11.6268 11.8434 11.8434 12.0321 12.0321 12.1234 12.1234 12.3148 12.3148 12.7038 12.7038 12.8662 12.8662 13.0029 13.0029 13.2510 13.2510 13.5325 13.5325 13.6894 13.6894 13.8735 13.8735 13.9807 13.9807 14.2056 14.2056 14.5674 14.5674 14.7503 14.7503 14.8297 14.8297 14.9595 14.9595 15.8813 15.8813 15.9943 15.9943 16.3516 16.3516 16.4894 16.4894 16.7655 16.7655 17.0594 17.0594 17.2411 17.2411 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1807 ( 8973 PWs) bands (ev): -70.9298 -70.9298 -70.9298 -70.9298 -70.9204 -70.9204 -70.9204 -70.9204 -39.3597 -39.3597 -39.3595 -39.3595 -39.3290 -39.3290 -39.3286 -39.3286 -27.2658 -27.2658 -27.2645 -27.2645 -27.2397 -27.2397 -27.2389 -27.2389 -27.1951 -27.1951 -27.1936 -27.1936 -27.0967 -27.0967 -27.0955 -27.0955 4.2632 4.2632 5.0288 5.0288 6.0649 6.0649 6.1389 6.1389 8.9391 8.9391 9.3593 9.3593 9.4728 9.4728 9.5411 9.5411 9.6587 9.6587 9.8140 9.8140 10.1658 10.1658 10.2459 10.2459 10.5894 10.5894 10.8030 10.8030 11.1284 11.1284 11.2350 11.2350 11.3513 11.3513 11.4447 11.4447 11.6626 11.6626 11.8127 11.8127 12.1359 12.1359 12.3824 12.3824 12.7445 12.7445 12.8465 12.8465 13.1421 13.1421 13.3296 13.3296 13.4679 13.4679 13.6975 13.6975 13.7830 13.7830 14.0871 14.0871 14.2562 14.2562 14.3695 14.3695 14.6955 14.6955 14.9283 14.9283 15.4095 15.4095 15.5833 15.5833 16.0355 16.0355 16.3984 16.3984 16.5346 16.5346 16.6964 16.6964 16.8440 16.8440 16.9857 16.9857 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2101-0.0000 ( 8973 PWs) bands (ev): -70.9298 -70.9298 -70.9298 -70.9298 -70.9204 -70.9204 -70.9204 -70.9204 -39.3597 -39.3597 -39.3595 -39.3595 -39.3290 -39.3290 -39.3286 -39.3286 -27.2657 -27.2657 -27.2643 -27.2643 -27.2402 -27.2402 -27.2388 -27.2388 -27.1953 -27.1953 -27.1934 -27.1934 -27.0964 -27.0964 -27.0958 -27.0958 4.3508 4.3508 5.2556 5.2556 5.9465 5.9465 6.0509 6.0509 8.6095 8.6095 8.6464 8.6464 9.0419 9.0419 9.5558 9.5558 10.0058 10.0058 10.1051 10.1051 10.3222 10.3222 10.4636 10.4636 10.5797 10.5797 10.8106 10.8106 10.9796 10.9796 11.1206 11.1206 11.3656 11.3656 11.6395 11.6395 11.8330 11.8330 12.1582 12.1582 12.2995 12.2995 12.4004 12.4004 12.6970 12.6970 12.7907 12.7907 13.2391 13.2391 13.4030 13.4030 13.6171 13.6171 13.7806 13.7806 13.8539 13.8539 13.9704 13.9704 14.1749 14.1749 14.2717 14.2717 14.6035 14.6035 14.7263 14.7263 15.4129 15.4129 15.7891 15.7891 16.1424 16.1424 16.1861 16.1861 16.4104 16.4104 16.5530 16.5530 17.1866 17.1866 17.5651 17.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2101 0.1807 ( 8970 PWs) bands (ev): -70.9298 -70.9298 -70.9298 -70.9298 -70.9204 -70.9204 -70.9204 -70.9204 -39.3597 -39.3597 -39.3596 -39.3596 -39.3289 -39.3289 -39.3287 -39.3287 -27.2653 -27.2653 -27.2647 -27.2647 -27.2398 -27.2398 -27.2391 -27.2391 -27.1949 -27.1949 -27.1938 -27.1938 -27.0964 -27.0964 -27.0958 -27.0958 4.6078 4.6078 5.1530 5.1530 5.7206 5.7206 5.9639 5.9639 8.7493 8.7493 8.9330 8.9330 9.0250 9.0250 9.3088 9.3088 9.9777 9.9777 10.0555 10.0555 10.3043 10.3043 10.4131 10.4131 10.6070 10.6070 10.7311 10.7311 11.1445 11.1445 11.2446 11.2446 11.4956 11.4956 11.6673 11.6673 11.8308 11.8308 12.0624 12.0624 12.1744 12.1744 12.3570 12.3570 12.5154 12.5154 12.7625 12.7625 12.9796 12.9796 13.3440 13.3440 13.4605 13.4605 13.7816 13.7816 13.9910 13.9910 14.1292 14.1292 14.2143 14.2143 14.4454 14.4454 14.7748 14.7748 15.1784 15.1784 15.3702 15.3702 15.7017 15.7017 15.9890 15.9890 16.1452 16.1452 16.5747 16.5747 16.7873 16.7873 16.9788 16.9788 17.2971 17.2971 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 0.6073 0.6073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 9004 PWs) bands (ev): -70.9278 -70.9278 -70.9278 -70.9278 -70.9224 -70.9224 -70.9224 -70.9224 -39.3536 -39.3536 -39.3533 -39.3533 -39.3359 -39.3359 -39.3354 -39.3354 -27.2691 -27.2691 -27.2663 -27.2663 -27.2545 -27.2545 -27.2531 -27.2531 -27.1660 -27.1660 -27.1651 -27.1651 -27.1131 -27.1131 -27.1128 -27.1128 4.7237 4.7237 5.9396 5.9396 6.0169 6.0169 6.0406 6.0406 8.4410 8.4410 9.2601 9.2601 9.3591 9.3591 9.4157 9.4157 9.8178 9.8178 10.2979 10.2979 10.4364 10.4364 10.5374 10.5374 10.7801 10.7801 10.9318 10.9318 11.1141 11.1141 11.3080 11.3080 11.4490 11.4490 11.6911 11.6911 11.8149 11.8149 11.9455 11.9455 12.1114 12.1114 12.3673 12.3673 12.5583 12.5583 12.6793 12.6793 12.8603 12.8603 12.8944 12.8944 13.2688 13.2688 13.4285 13.4285 13.5889 13.5889 13.7386 13.7386 13.8470 13.8470 14.3705 14.3705 14.4976 14.4976 14.7999 14.7999 15.2262 15.2262 15.6928 15.6928 16.1247 16.1247 16.3084 16.3084 16.3756 16.3756 16.5199 16.5199 17.0076 17.0076 17.0500 17.0500 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 0.9974 0.9974 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1807 ( 8992 PWs) bands (ev): -70.9278 -70.9278 -70.9278 -70.9278 -70.9224 -70.9224 -70.9224 -70.9224 -39.3535 -39.3535 -39.3534 -39.3534 -39.3358 -39.3358 -39.3355 -39.3355 -27.2684 -27.2684 -27.2669 -27.2669 -27.2542 -27.2542 -27.2533 -27.2533 -27.1660 -27.1660 -27.1651 -27.1651 -27.1136 -27.1136 -27.1124 -27.1124 4.9604 4.9604 5.5146 5.5146 6.0727 6.0727 6.1410 6.1410 8.5522 8.5522 8.9343 8.9343 9.5098 9.5098 9.6290 9.6290 9.9643 9.9643 10.1277 10.1277 10.1724 10.1724 10.3039 10.3039 10.8337 10.8337 10.9705 10.9705 11.2782 11.2782 11.3824 11.3824 11.4176 11.4176 11.5696 11.5696 11.8000 11.8000 11.9205 11.9205 12.1250 12.1250 12.3570 12.3570 12.6107 12.6107 12.7467 12.7467 12.8211 12.8211 13.0750 13.0750 13.4249 13.4249 13.5554 13.5554 13.7569 13.7569 13.8969 13.8969 13.9833 13.9833 14.0904 14.0904 14.4943 14.4943 14.5521 14.5521 15.1295 15.1295 15.2127 15.2127 15.8906 15.8906 15.9696 15.9696 16.3860 16.3860 16.6870 16.6870 17.0558 17.0558 17.4188 17.4188 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 0.0409 0.0409 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2101-0.0000 ( 8992 PWs) bands (ev): -70.9278 -70.9278 -70.9278 -70.9278 -70.9224 -70.9224 -70.9224 -70.9224 -39.3536 -39.3536 -39.3533 -39.3533 -39.3358 -39.3358 -39.3355 -39.3355 -27.2684 -27.2684 -27.2669 -27.2669 -27.2544 -27.2544 -27.2534 -27.2534 -27.1659 -27.1659 -27.1651 -27.1651 -27.1133 -27.1133 -27.1126 -27.1126 5.0112 5.0112 5.6146 5.6146 6.0386 6.0386 6.1342 6.1342 8.7147 8.7147 8.7371 8.7371 8.7940 8.7940 9.3364 9.3364 10.1511 10.1511 10.5197 10.5197 10.5517 10.5517 10.6941 10.6941 10.7387 10.7387 10.8617 10.8617 11.0888 11.0888 11.2116 11.2116 11.5278 11.5278 11.5918 11.5918 11.7761 11.7761 12.0166 12.0166 12.1536 12.1536 12.2898 12.2898 12.5464 12.5464 12.6001 12.6001 12.7561 12.7561 13.1491 13.1491 13.3222 13.3222 13.4032 13.4032 13.6143 13.6143 13.7848 13.7848 13.9090 13.9090 14.2868 14.2868 14.5446 14.5446 14.9883 14.9883 15.1287 15.1287 15.5707 15.5707 16.1875 16.1875 16.2411 16.2411 16.5705 16.5705 16.7901 16.7901 16.9849 16.9849 17.2011 17.2011 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2101 0.1807 ( 8966 PWs) bands (ev): -70.9278 -70.9278 -70.9278 -70.9278 -70.9224 -70.9224 -70.9224 -70.9224 -39.3535 -39.3535 -39.3534 -39.3534 -39.3357 -39.3357 -39.3356 -39.3356 -27.2680 -27.2680 -27.2673 -27.2673 -27.2542 -27.2542 -27.2536 -27.2536 -27.1658 -27.1658 -27.1652 -27.1652 -27.1133 -27.1133 -27.1126 -27.1126 5.2000 5.2000 5.5602 5.5602 5.9363 5.9363 6.0707 6.0707 8.6963 8.6963 8.7936 8.7936 8.9313 8.9313 9.3608 9.3608 10.0934 10.0934 10.2779 10.2779 10.4181 10.4181 10.5800 10.5800 10.8015 10.8015 10.8852 10.8852 11.0670 11.0670 11.2469 11.2469 11.5311 11.5311 11.6330 11.6330 11.7911 11.7911 11.9368 11.9368 12.2134 12.2134 12.2982 12.2982 12.4760 12.4760 12.5677 12.5677 12.8331 12.8331 13.0154 13.0154 13.3454 13.3454 13.4854 13.4854 13.7185 13.7185 13.8313 13.8313 14.1020 14.1020 14.2480 14.2480 14.7254 14.7254 15.0924 15.0924 15.2769 15.2769 15.4137 15.4137 16.0296 16.0296 16.2299 16.2299 16.4996 16.4996 16.7171 16.7171 16.9228 16.9228 17.1148 17.1148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 8966 PWs) bands (ev): -70.9251 -70.9251 -70.9251 -70.9251 -70.9250 -70.9250 -70.9250 -70.9250 -39.3449 -39.3449 -39.3449 -39.3449 -39.3445 -39.3445 -39.3445 -39.3445 -27.2651 -27.2651 -27.2651 -27.2651 -27.2628 -27.2628 -27.2628 -27.2628 -27.1374 -27.1374 -27.1374 -27.1374 -27.1370 -27.1370 -27.1370 -27.1370 5.6117 5.6117 5.6117 5.6117 6.0423 6.0423 6.0423 6.0423 8.7497 8.7497 8.7497 8.7497 9.0810 9.0810 9.0810 9.0810 10.2351 10.2351 10.2351 10.2351 10.7583 10.7583 10.7583 10.7583 11.0994 11.0994 11.0994 11.0994 11.3728 11.3728 11.3728 11.3728 11.6667 11.6667 11.6667 11.6667 11.9100 11.9100 11.9100 11.9100 12.1790 12.1790 12.1790 12.1790 12.5590 12.5590 12.5590 12.5590 12.8383 12.8383 12.8383 12.8383 13.0567 13.0567 13.0567 13.0567 13.5581 13.5581 13.5581 13.5581 13.8288 13.8288 13.8288 13.8288 14.4079 14.4079 14.4079 14.4079 15.5021 15.5021 15.5021 15.5021 16.3059 16.3059 16.3059 16.3059 16.4146 16.4146 16.4146 16.4146 16.9611 16.9611 16.9611 16.9611 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 0.9607 0.9607 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1807 ( 8966 PWs) bands (ev): -70.9251 -70.9251 -70.9251 -70.9251 -70.9250 -70.9250 -70.9250 -70.9250 -39.3449 -39.3449 -39.3448 -39.3448 -39.3447 -39.3447 -39.3446 -39.3446 -27.2651 -27.2651 -27.2648 -27.2648 -27.2631 -27.2631 -27.2628 -27.2628 -27.1380 -27.1380 -27.1379 -27.1379 -27.1366 -27.1366 -27.1365 -27.1365 5.6800 5.6800 5.6877 5.6877 6.0281 6.0281 6.0394 6.0394 8.3500 8.3500 8.3566 8.3566 9.4822 9.4822 9.4973 9.4973 10.1731 10.1731 10.1743 10.1743 10.5251 10.5251 10.6136 10.6136 10.8967 10.8967 10.9909 10.9909 11.3873 11.3873 11.3889 11.3889 11.7891 11.7891 11.8518 11.8518 11.9715 11.9715 12.1373 12.1373 12.2853 12.2853 12.3792 12.3792 12.5877 12.5877 12.5997 12.5997 12.8414 12.8414 12.9424 12.9424 13.1797 13.1797 13.2766 13.2766 13.4980 13.4980 13.5070 13.5070 13.6871 13.6871 13.6961 13.6961 14.2955 14.2955 14.3810 14.3810 14.9422 14.9422 15.0000 15.0000 16.0945 16.0945 16.1240 16.1240 16.4038 16.4038 16.4249 16.4249 17.2212 17.2212 17.3089 17.3089 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.0000 ( 9018 PWs) bands (ev): -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -39.3448 -39.3448 -39.3448 -39.3448 -39.3446 -39.3446 -39.3446 -39.3446 -27.2647 -27.2647 -27.2647 -27.2647 -27.2635 -27.2635 -27.2635 -27.2635 -27.1374 -27.1374 -27.1374 -27.1374 -27.1370 -27.1370 -27.1370 -27.1370 5.7482 5.7482 5.7482 5.7482 5.9706 5.9706 5.9706 5.9706 8.6966 8.6966 8.6966 8.6966 8.8321 8.8321 8.8321 8.8321 10.6528 10.6528 10.6528 10.6528 10.7903 10.7903 10.7903 10.7903 10.9896 10.9896 10.9897 10.9897 11.1701 11.1701 11.1701 11.1701 11.8219 11.8219 11.8219 11.8219 11.8829 11.8829 11.8829 11.8829 12.2373 12.2373 12.2373 12.2373 12.4650 12.4650 12.4650 12.4650 12.7169 12.7169 12.7169 12.7169 12.9990 12.9990 12.9990 12.9990 13.5039 13.5039 13.5039 13.5039 13.6554 13.6554 13.6554 13.6554 14.8060 14.8060 14.8060 14.8060 15.1929 15.1929 15.1929 15.1929 16.5105 16.5105 16.5106 16.5106 16.5448 16.5448 16.5449 16.5449 17.1713 17.1713 17.1713 17.1713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101 0.1807 ( 8986 PWs) bands (ev): -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -39.3448 -39.3448 -39.3448 -39.3448 -39.3447 -39.3447 -39.3446 -39.3446 -27.2648 -27.2648 -27.2647 -27.2647 -27.2633 -27.2633 -27.2633 -27.2633 -27.1379 -27.1379 -27.1378 -27.1378 -27.1366 -27.1366 -27.1365 -27.1365 5.7872 5.7872 5.7921 5.7921 5.9683 5.9683 5.9749 5.9749 8.5026 8.5026 8.5129 8.5129 9.0656 9.0656 9.0658 9.0658 10.4076 10.4076 10.4731 10.4731 10.5804 10.5804 10.6705 10.6705 10.9027 10.9027 10.9910 10.9910 11.1567 11.1567 11.2167 11.2167 11.7785 11.7785 11.7975 11.7975 11.9645 11.9645 11.9841 11.9841 12.3282 12.3282 12.3561 12.3561 12.4823 12.4823 12.5208 12.5208 12.8336 12.8336 12.8540 12.8540 13.0804 13.0804 13.1410 13.1410 13.4930 13.4930 13.5148 13.5148 13.6277 13.6277 13.6933 13.6933 14.8375 14.8375 14.8453 14.8453 15.1090 15.1090 15.1562 15.1562 16.2422 16.2422 16.2454 16.2454 16.4949 16.4949 16.5399 16.5399 17.2129 17.2129 17.2402 17.2402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.1807 ( 8959 PWs) bands (ev): -70.9306 -70.9306 -70.9305 -70.9305 -70.9197 -70.9197 -70.9197 -70.9197 -39.3619 -39.3619 -39.3618 -39.3618 -39.3264 -39.3264 -39.3262 -39.3262 -27.2627 -27.2627 -27.2622 -27.2622 -27.2211 -27.2211 -27.2204 -27.2204 -27.2196 -27.2196 -27.2187 -27.2187 -27.0901 -27.0901 -27.0898 -27.0898 4.3777 4.3777 4.9832 4.9832 5.6035 5.6035 5.8849 5.8849 8.6211 8.6211 8.8036 8.8036 9.0201 9.0201 9.3290 9.3290 9.9750 9.9750 10.0260 10.0260 10.2140 10.2140 10.3675 10.3675 10.6215 10.6215 10.8103 10.8103 11.1359 11.1359 11.2745 11.2745 11.5360 11.5360 11.7360 11.7360 12.0072 12.0072 12.2976 12.2976 12.3791 12.3791 12.5022 12.5022 12.6924 12.6924 12.9182 12.9182 13.0555 13.0555 13.2550 13.2550 13.3596 13.3596 13.7726 13.7726 13.9274 13.9274 14.0214 14.0214 14.1716 14.1716 14.3069 14.3069 15.0535 15.0535 15.2319 15.2319 15.3383 15.3383 15.4207 15.4207 15.7103 15.7103 15.8724 15.8724 16.9562 16.9562 16.9922 16.9922 17.1338 17.1338 17.2510 17.2510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.2101-0.1807 ( 8970 PWs) bands (ev): -70.9298 -70.9298 -70.9298 -70.9298 -70.9204 -70.9204 -70.9204 -70.9204 -39.3597 -39.3597 -39.3596 -39.3596 -39.3289 -39.3289 -39.3287 -39.3287 -27.2653 -27.2653 -27.2647 -27.2647 -27.2398 -27.2398 -27.2391 -27.2391 -27.1949 -27.1949 -27.1938 -27.1938 -27.0964 -27.0964 -27.0958 -27.0958 4.6078 4.6078 5.1530 5.1530 5.7206 5.7206 5.9639 5.9639 8.7493 8.7493 8.9330 8.9330 9.0250 9.0250 9.3088 9.3088 9.9777 9.9777 10.0555 10.0555 10.3043 10.3043 10.4131 10.4131 10.6070 10.6070 10.7311 10.7311 11.1445 11.1445 11.2446 11.2446 11.4956 11.4956 11.6673 11.6673 11.8308 11.8308 12.0624 12.0624 12.1744 12.1744 12.3570 12.3570 12.5154 12.5154 12.7625 12.7625 12.9796 12.9796 13.3440 13.3440 13.4605 13.4605 13.7816 13.7816 13.9910 13.9910 14.1292 14.1292 14.2143 14.2143 14.4454 14.4454 14.7748 14.7748 15.1784 15.1784 15.3702 15.3702 15.7017 15.7017 15.9890 15.9890 16.1452 16.1452 16.5747 16.5747 16.7873 16.7873 16.9788 16.9788 17.2971 17.2971 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 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10.2779 10.4181 10.4181 10.5800 10.5800 10.8015 10.8015 10.8852 10.8852 11.0669 11.0669 11.2469 11.2469 11.5311 11.5311 11.6330 11.6330 11.7911 11.7911 11.9368 11.9368 12.2134 12.2134 12.2982 12.2982 12.4760 12.4760 12.5677 12.5677 12.8331 12.8331 13.0154 13.0154 13.3454 13.3454 13.4854 13.4854 13.7185 13.7185 13.8313 13.8313 14.1020 14.1020 14.2480 14.2480 14.7254 14.7254 15.0924 15.0924 15.2769 15.2769 15.4137 15.4137 16.0297 16.0297 16.2299 16.2299 16.4996 16.4996 16.7171 16.7171 16.9228 16.9228 17.1148 17.1148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2101-0.1807 ( 8986 PWs) bands (ev): -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -70.9251 -39.3448 -39.3448 -39.3448 -39.3448 -39.3447 -39.3447 -39.3446 -39.3446 -27.2648 -27.2648 -27.2647 -27.2647 -27.2633 -27.2633 -27.2633 -27.2633 -27.1379 -27.1379 -27.1378 -27.1378 -27.1366 -27.1366 -27.1365 -27.1365 5.7872 5.7872 5.7921 5.7921 5.9683 5.9683 5.9749 5.9749 8.5026 8.5026 8.5129 8.5129 9.0656 9.0656 9.0658 9.0658 10.4076 10.4076 10.4731 10.4731 10.5804 10.5804 10.6705 10.6705 10.9027 10.9027 10.9910 10.9910 11.1567 11.1567 11.2167 11.2167 11.7785 11.7785 11.7975 11.7975 11.9646 11.9646 11.9841 11.9841 12.3282 12.3282 12.3561 12.3561 12.4823 12.4823 12.5208 12.5208 12.8336 12.8336 12.8540 12.8540 13.0804 13.0804 13.1410 13.1410 13.4930 13.4930 13.5148 13.5148 13.6277 13.6277 13.6933 13.6933 14.8375 14.8375 14.8453 14.8453 15.1090 15.1090 15.1562 15.1562 16.2422 16.2422 16.2454 16.2454 16.4949 16.4949 16.5399 16.5399 17.2129 17.2129 17.2402 17.2402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4514 ev ! total energy = -884.83328217 Ry Harris-Foulkes estimate = -884.83328217 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -324.87811461 Ry hartree contribution = 209.35981835 Ry xc contribution = -204.30514801 Ry ewald contribution = -565.00957984 Ry smearing contrib. (-TS) = -0.00025807 Ry convergence has been achieved in 15 iterations Writing output data file ZrSiOs.save init_run : 4.64s CPU 4.74s WALL ( 1 calls) electrons : 150.89s CPU 152.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 130.75s CPU 132.03s WALL ( 16 calls) sum_band : 17.94s CPU 18.11s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.08s WALL ( 16 calls) newd : 2.12s CPU 2.13s WALL ( 16 calls) mix_rho : 0.09s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 660 calls) cegterg : 123.40s CPU 124.56s WALL ( 320 calls) Called by sum_band: sum_band:bec : 3.07s CPU 3.09s WALL ( 320 calls) addusdens : 1.22s CPU 1.24s WALL ( 16 calls) Called by *egterg: h_psi : 68.42s CPU 69.19s WALL ( 1323 calls) s_psi : 10.87s CPU 10.90s WALL ( 1323 calls) g_psi : 0.20s CPU 0.19s WALL ( 983 calls) cdiaghg : 29.24s CPU 29.62s WALL ( 1283 calls) cegterg:over : 6.02s CPU 6.11s WALL ( 983 calls) cegterg:upda : 5.27s CPU 5.27s WALL ( 983 calls) cegterg:last : 1.90s CPU 1.91s WALL ( 320 calls) cdiaghg:chol : 1.90s CPU 1.83s WALL ( 1283 calls) cdiaghg:inve : 1.39s CPU 1.40s WALL ( 1283 calls) cdiaghg:para : 2.34s CPU 2.48s WALL ( 2566 calls) Called by h_psi: h_psi:vloc : 49.72s CPU 50.44s WALL ( 1323 calls) h_psi:vnl : 18.34s CPU 18.42s WALL ( 1323 calls) add_vuspsi : 9.66s CPU 9.69s WALL ( 1323 calls) General routines calbec : 11.88s CPU 11.94s WALL ( 1643 calls) fft : 0.19s CPU 0.18s WALL ( 490 calls) ffts : 0.04s CPU 0.03s WALL ( 128 calls) fftw : 55.11s CPU 55.91s WALL ( 474488 calls) interpolate : 0.08s CPU 0.08s WALL ( 128 calls) Parallel routines fft_scatter : 19.90s CPU 20.28s WALL ( 475106 calls) PWSCF : 2m40.55s CPU 2m44.22s WALL This run was terminated on: 21: 5:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=