Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 30 8 5212 1466 212 Max 71 31 10 5221 1503 215 Sum 5089 2205 609 375551 107009 15319 bravais-lattice index = 14 lattice parameter (alat) = 8.6701 a.u. unit-cell volume = 1747.8369 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.670063 celldm(2)= 1.559285 celldm(3)= 1.719922 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 1.559285 0.000000 ) a(3) = ( 0.000000 0.000000 1.719922 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.641320 -0.000000 ) b(3) = ( 0.000000 0.000000 0.581422 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7796425 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8599608 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7796425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8599608 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7796425 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8599608 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7796425 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8599608 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1938073), wk = 0.0444444 k( 3) = ( 0.0000000 0.2137732 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2137732 0.1938073), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1938073), wk = 0.0888889 k( 7) = ( 0.2000000 0.2137732 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2137732 0.1938073), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1938073), wk = 0.0888889 k( 11) = ( 0.4000000 0.2137732 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2137732 0.1938073), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 375551 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 107009 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 378, 206) NL pseudopotentials 1.18 Mb ( 189, 408) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5215) G-vector shells 0.02 Mb ( 2537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.75 Mb ( 378, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.56 Mb ( 408, 2, 206) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 171.97781, renormalised to 172.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 27.1 secs total energy = -2023.34344578 Ry Harris-Foulkes estimate = -2024.82853331 Ry estimated scf accuracy < 1.76475767 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.0 total cpu time spent up to now is 49.0 secs total energy = -2020.08155770 Ry Harris-Foulkes estimate = -2027.36877542 Ry estimated scf accuracy < 31.43277983 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 67.8 secs total energy = -2024.47161507 Ry Harris-Foulkes estimate = -2024.54299259 Ry estimated scf accuracy < 0.38201309 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.6 secs total energy = -2024.44779573 Ry Harris-Foulkes estimate = -2024.48817294 Ry estimated scf accuracy < 0.15847263 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 95.4 secs total energy = -2024.45806979 Ry Harris-Foulkes estimate = -2024.46233598 Ry estimated scf accuracy < 0.01570579 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 5.8 total cpu time spent up to now is 114.8 secs total energy = -2024.45987061 Ry Harris-Foulkes estimate = -2024.46014703 Ry estimated scf accuracy < 0.00076648 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.9 total cpu time spent up to now is 129.9 secs total energy = -2024.46003271 Ry Harris-Foulkes estimate = -2024.46004323 Ry estimated scf accuracy < 0.00002838 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.9 total cpu time spent up to now is 146.9 secs total energy = -2024.46003960 Ry Harris-Foulkes estimate = -2024.46004109 Ry estimated scf accuracy < 0.00000386 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.8 total cpu time spent up to now is 162.2 secs total energy = -2024.46004034 Ry Harris-Foulkes estimate = -2024.46004037 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 3.2 total cpu time spent up to now is 179.4 secs total energy = -2024.46004037 Ry Harris-Foulkes estimate = -2024.46004038 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-12, avg # of iterations = 2.0 total cpu time spent up to now is 193.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13405 PWs) bands (ev): -70.3276 -70.3276 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1495 -39.1495 -39.1495 -39.1495 -39.1490 -39.1490 -39.1488 -39.1488 -34.7125 -34.7125 -34.7122 -34.7122 -34.7122 -34.7122 -34.7117 -34.7117 -34.6482 -34.6482 -34.6479 -34.6479 -34.6467 -34.6467 -34.6464 -34.6464 -28.3988 -28.3988 -28.3925 -28.3925 -28.3797 -28.3797 -28.3747 -28.3747 -9.4447 -9.4447 -9.4239 -9.4239 -9.3823 -9.3823 -9.3518 -9.3518 -8.0868 -8.0868 -8.0725 -8.0725 -8.0002 -8.0002 -7.9823 -7.9823 -7.9588 -7.9588 -7.9191 -7.9191 -7.8996 -7.8996 -7.8867 -7.8867 -7.1738 -7.1738 -7.1657 -7.1657 -7.1612 -7.1612 -7.1517 -7.1517 -7.1445 -7.1445 -7.1390 -7.1390 -7.1232 -7.1232 -7.1096 -7.1096 -6.1479 -6.1479 -6.1438 -6.1438 -6.1435 -6.1435 -6.1370 -6.1370 -6.1296 -6.1296 -6.1278 -6.1278 -6.1256 -6.1256 -6.1201 -6.1201 -6.1099 -6.1099 -6.1061 -6.1061 -6.1013 -6.1013 -6.0991 -6.0991 4.9787 4.9787 6.4248 6.4248 6.6992 6.6992 6.7704 6.7704 9.5141 9.5141 9.9213 9.9213 10.0782 10.0782 10.1238 10.1238 10.2575 10.2575 10.3551 10.3551 10.4287 10.4287 10.6262 10.6262 10.6468 10.6468 10.8501 10.8501 10.8552 10.8552 10.9710 10.9710 11.0679 11.0679 11.1176 11.1176 11.2132 11.2132 11.3102 11.3102 11.3541 11.3541 11.3819 11.3819 11.5171 11.5171 11.7769 11.7769 11.8646 11.8646 12.0200 12.0200 12.1966 12.1966 13.0902 13.0902 13.1658 13.1658 13.4245 13.4245 13.4618 13.4618 13.7285 13.7285 14.2121 14.2121 14.8341 14.8341 14.9067 14.9067 15.7614 15.7614 15.8894 15.8894 16.1033 16.1033 16.1519 16.1519 16.4677 16.4677 16.4751 16.4751 16.7284 16.7284 16.8533 16.8533 16.9407 16.9407 17.0918 17.0918 17.1838 17.1838 17.2532 17.2532 17.6626 17.6626 17.8381 17.8381 17.9903 17.9903 18.0653 18.0653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1938 ( 13398 PWs) bands (ev): -70.3276 -70.3276 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1495 -39.1495 -39.1495 -39.1495 -39.1490 -39.1490 -39.1489 -39.1489 -34.7124 -34.7124 -34.7123 -34.7123 -34.7120 -34.7120 -34.7118 -34.7118 -34.6481 -34.6481 -34.6480 -34.6480 -34.6466 -34.6466 -34.6465 -34.6465 -28.3975 -28.3975 -28.3944 -28.3944 -28.3781 -28.3781 -28.3757 -28.3757 -9.4408 -9.4408 -9.4310 -9.4310 -9.3727 -9.3727 -9.3581 -9.3581 -8.0839 -8.0839 -8.0770 -8.0770 -7.9994 -7.9994 -7.9929 -7.9929 -7.9417 -7.9417 -7.9239 -7.9239 -7.8962 -7.8962 -7.8898 -7.8898 -7.1714 -7.1714 -7.1657 -7.1657 -7.1630 -7.1630 -7.1574 -7.1574 -7.1378 -7.1378 -7.1330 -7.1330 -7.1244 -7.1244 -7.1172 -7.1172 -6.1474 -6.1474 -6.1442 -6.1442 -6.1404 -6.1404 -6.1394 -6.1394 -6.1311 -6.1311 -6.1300 -6.1300 -6.1200 -6.1200 -6.1179 -6.1179 -6.1106 -6.1106 -6.1067 -6.1067 -6.1028 -6.1028 -6.1014 -6.1014 5.2434 5.2434 5.9021 5.9021 6.7918 6.7918 6.8053 6.8053 9.7263 9.7263 9.9958 9.9958 10.0580 10.0580 10.1506 10.1506 10.2326 10.2326 10.3485 10.3485 10.4325 10.4325 10.5236 10.5236 10.6103 10.6103 10.6997 10.6997 10.7749 10.7749 10.8947 10.8947 11.0648 11.0648 11.1507 11.1507 11.2393 11.2393 11.2773 11.2773 11.4223 11.4223 11.4701 11.4701 11.6445 11.6445 11.7616 11.7616 11.9199 11.9199 12.2023 12.2023 12.3686 12.3686 13.0885 13.0885 13.2970 13.2970 13.5207 13.5207 13.7191 13.7191 13.7308 13.7308 14.2975 14.2975 14.6618 14.6618 14.8090 14.8090 14.8624 14.8624 14.8954 14.8954 15.3149 15.3149 16.2301 16.2301 16.4589 16.4589 16.5337 16.5337 16.6082 16.6082 16.8184 16.8184 17.3091 17.3091 17.3455 17.3455 17.6742 17.6742 17.6976 17.6976 17.7100 17.7100 17.7260 17.7260 18.0660 18.0660 18.3604 18.3604 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2138-0.0000 ( 13361 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1495 -39.1495 -39.1495 -39.1495 -39.1490 -39.1490 -39.1489 -39.1489 -34.7125 -34.7125 -34.7124 -34.7124 -34.7120 -34.7120 -34.7118 -34.7118 -34.6481 -34.6481 -34.6479 -34.6479 -34.6467 -34.6467 -34.6466 -34.6466 -28.3940 -28.3940 -28.3881 -28.3881 -28.3845 -28.3845 -28.3791 -28.3791 -9.4274 -9.4274 -9.4044 -9.4044 -9.3959 -9.3959 -9.3681 -9.3681 -8.0482 -8.0482 -8.0363 -8.0363 -7.9923 -7.9923 -7.9891 -7.9891 -7.9567 -7.9567 -7.9462 -7.9462 -7.9315 -7.9315 -7.9190 -7.9190 -7.1721 -7.1721 -7.1644 -7.1644 -7.1552 -7.1552 -7.1488 -7.1488 -7.1448 -7.1448 -7.1369 -7.1369 -7.1273 -7.1273 -7.1169 -7.1169 -6.1460 -6.1460 -6.1431 -6.1431 -6.1416 -6.1416 -6.1389 -6.1389 -6.1312 -6.1312 -6.1289 -6.1289 -6.1195 -6.1195 -6.1163 -6.1163 -6.1113 -6.1113 -6.1101 -6.1101 -6.1024 -6.1024 -6.1006 -6.1006 5.2852 5.2852 6.0044 6.0044 6.7429 6.7429 6.7613 6.7613 9.5330 9.5330 9.8699 9.8699 10.0215 10.0215 10.1612 10.1612 10.1833 10.1833 10.2945 10.2945 10.3323 10.3323 10.5433 10.5433 10.6684 10.6684 10.7282 10.7282 10.8635 10.8635 10.8763 10.8763 11.0623 11.0623 11.1448 11.1448 11.2538 11.2538 11.3222 11.3222 11.3905 11.3905 11.4341 11.4341 11.5497 11.5497 11.6465 11.6465 11.7701 11.7701 11.9046 11.9046 12.8753 12.8753 12.9343 12.9343 13.1754 13.1754 13.8142 13.8142 14.3125 14.3125 14.4307 14.4307 14.5172 14.5172 14.9006 14.9006 15.0427 15.0427 15.4333 15.4333 15.5295 15.5295 15.6870 15.6870 15.7346 15.7346 16.1150 16.1150 16.2187 16.2187 16.2690 16.2690 16.6249 16.6249 16.6693 16.6693 17.1132 17.1132 17.3043 17.3043 17.5793 17.5793 17.7747 17.7747 17.9443 17.9443 18.2153 18.2153 18.3765 18.3766 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2138 0.1938 ( 13395 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1495 -39.1495 -39.1495 -39.1495 -39.1490 -39.1490 -39.1489 -39.1489 -34.7124 -34.7124 -34.7123 -34.7123 -34.7120 -34.7120 -34.7119 -34.7119 -34.6481 -34.6481 -34.6480 -34.6480 -34.6467 -34.6467 -34.6466 -34.6466 -28.3930 -28.3930 -28.3903 -28.3903 -28.3824 -28.3824 -28.3801 -28.3801 -9.4239 -9.4239 -9.4145 -9.4145 -9.3846 -9.3846 -9.3728 -9.3728 -8.0465 -8.0465 -8.0409 -8.0409 -7.9929 -7.9929 -7.9914 -7.9914 -7.9527 -7.9527 -7.9469 -7.9469 -7.9267 -7.9267 -7.9200 -7.9200 -7.1704 -7.1704 -7.1668 -7.1668 -7.1572 -7.1572 -7.1542 -7.1542 -7.1401 -7.1401 -7.1338 -7.1338 -7.1266 -7.1266 -7.1196 -7.1196 -6.1455 -6.1455 -6.1440 -6.1440 -6.1408 -6.1408 -6.1391 -6.1391 -6.1322 -6.1322 -6.1299 -6.1299 -6.1188 -6.1188 -6.1162 -6.1162 -6.1110 -6.1110 -6.1093 -6.1093 -6.1036 -6.1036 -6.1012 -6.1012 5.5052 5.5052 5.9319 5.9319 6.5381 6.5381 6.6814 6.6814 9.7140 9.7140 9.7956 9.7956 9.9179 9.9179 10.0331 10.0331 10.2006 10.2006 10.3798 10.3798 10.4697 10.4697 10.5460 10.5460 10.6219 10.6219 10.6980 10.6980 10.7063 10.7063 10.7451 10.7451 11.1069 11.1069 11.1727 11.1727 11.2564 11.2564 11.3713 11.3713 11.4272 11.4272 11.4665 11.4665 11.5369 11.5369 11.6880 11.6880 12.0920 12.0920 12.4924 12.4924 13.0038 13.0038 13.1455 13.1455 13.3522 13.3522 13.4700 13.4700 13.7077 13.7077 14.0637 14.0637 14.3698 14.3698 14.8247 14.8247 14.8481 14.8481 14.9570 14.9570 15.0534 15.0534 15.5513 15.5513 16.0432 16.0432 16.0889 16.0889 16.2816 16.2816 16.2985 16.2985 17.1006 17.1006 17.1799 17.1799 17.3422 17.3422 17.3844 17.3844 17.5108 17.5108 17.5338 17.5338 17.9658 17.9658 18.1726 18.1726 18.5166 18.5166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3854 0.3854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13379 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1494 -39.1494 -39.1494 -39.1494 -39.1491 -39.1491 -39.1489 -39.1489 -34.7125 -34.7125 -34.7123 -34.7123 -34.7122 -34.7122 -34.7118 -34.7118 -34.6481 -34.6481 -34.6478 -34.6478 -34.6468 -34.6468 -34.6466 -34.6466 -28.3979 -28.3979 -28.3928 -28.3928 -28.3790 -28.3790 -28.3750 -28.3750 -9.4442 -9.4442 -9.4272 -9.4272 -9.3817 -9.3817 -9.3574 -9.3574 -8.0883 -8.0883 -8.0762 -8.0762 -7.9940 -7.9940 -7.9831 -7.9831 -7.9616 -7.9616 -7.9342 -7.9342 -7.9004 -7.9004 -7.8886 -7.8886 -7.1711 -7.1711 -7.1645 -7.1645 -7.1597 -7.1597 -7.1502 -7.1502 -7.1437 -7.1437 -7.1387 -7.1387 -7.1273 -7.1273 -7.1175 -7.1175 -6.1454 -6.1454 -6.1441 -6.1441 -6.1419 -6.1419 -6.1357 -6.1357 -6.1312 -6.1312 -6.1267 -6.1267 -6.1218 -6.1218 -6.1203 -6.1203 -6.1113 -6.1113 -6.1081 -6.1081 -6.1053 -6.1053 -6.1016 -6.1016 5.2766 5.2766 6.5235 6.5235 6.7721 6.7721 6.7792 6.7792 9.8592 9.8592 9.9435 9.9435 10.0108 10.0108 10.1486 10.1486 10.2982 10.2982 10.3101 10.3101 10.5183 10.5183 10.6082 10.6082 10.7287 10.7287 10.7516 10.7516 10.9244 10.9244 10.9761 10.9761 11.0357 11.0357 11.1511 11.1511 11.2539 11.2539 11.3157 11.3157 11.3936 11.3936 11.4991 11.4991 11.6541 11.6541 11.7877 11.7877 11.8359 11.8359 12.0026 12.0026 12.0904 12.0904 12.3358 12.3358 12.8790 12.8790 13.2238 13.2238 13.3004 13.3004 13.5542 13.5542 13.7507 13.7507 14.5142 14.5142 14.9120 14.9120 15.0045 15.0045 15.1070 15.1070 15.6695 15.6695 16.0778 16.0778 16.4216 16.4216 16.5251 16.5251 16.8735 16.8735 17.0427 17.0427 17.1521 17.1521 17.2699 17.2699 17.3295 17.3295 17.5083 17.5083 17.9225 17.9225 18.0687 18.0687 18.1064 18.1064 18.6406 18.6406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1938 ( 13389 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1494 -39.1494 -39.1494 -39.1494 -39.1490 -39.1490 -39.1490 -39.1490 -34.7124 -34.7124 -34.7123 -34.7123 -34.7121 -34.7121 -34.7119 -34.7119 -34.6480 -34.6480 -34.6479 -34.6479 -34.6468 -34.6468 -34.6467 -34.6467 -28.3968 -28.3968 -28.3943 -28.3943 -28.3778 -28.3778 -28.3758 -28.3758 -9.4408 -9.4408 -9.4327 -9.4327 -9.3744 -9.3744 -9.3626 -9.3626 -8.0859 -8.0859 -8.0783 -8.0783 -7.9957 -7.9957 -7.9919 -7.9919 -7.9485 -7.9485 -7.9364 -7.9364 -7.8981 -7.8981 -7.8911 -7.8911 -7.1712 -7.1712 -7.1631 -7.1631 -7.1603 -7.1603 -7.1500 -7.1500 -7.1425 -7.1425 -7.1364 -7.1364 -7.1280 -7.1280 -7.1219 -7.1219 -6.1472 -6.1472 -6.1417 -6.1417 -6.1408 -6.1408 -6.1353 -6.1353 -6.1320 -6.1320 -6.1284 -6.1284 -6.1201 -6.1201 -6.1192 -6.1192 -6.1121 -6.1121 -6.1094 -6.1094 -6.1052 -6.1052 -6.1024 -6.1024 5.5187 5.5187 6.1032 6.1032 6.7926 6.7926 6.8247 6.8247 9.8917 9.8917 10.0154 10.0154 10.0824 10.0824 10.1337 10.1337 10.2886 10.2886 10.3854 10.3854 10.4300 10.4300 10.5318 10.5318 10.6891 10.6891 10.7929 10.7929 10.8607 10.8607 10.9537 10.9537 10.9720 10.9720 11.1206 11.1206 11.2216 11.2216 11.2923 11.2923 11.4076 11.4076 11.5222 11.5222 11.7041 11.7041 11.8296 11.8296 11.9720 11.9720 12.2059 12.2059 12.4154 12.4154 12.6182 12.6182 12.7413 12.7413 12.8061 12.8061 13.5529 13.5529 13.7113 13.7113 13.8363 13.8363 14.1026 14.1026 14.5072 14.5072 14.7634 14.7634 14.9620 14.9620 15.3048 15.3048 16.3310 16.3310 16.4781 16.4781 16.6838 16.6838 16.7732 16.7732 16.8926 16.8926 17.0172 17.0172 17.3881 17.3881 17.4982 17.4982 17.8181 17.8181 18.0227 18.0227 18.0694 18.0694 18.1802 18.1802 18.5659 18.5660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2138-0.0000 ( 13372 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1495 -39.1495 -39.1494 -39.1494 -39.1490 -39.1490 -39.1490 -39.1490 -34.7125 -34.7125 -34.7124 -34.7124 -34.7121 -34.7121 -34.7119 -34.7119 -34.6480 -34.6480 -34.6478 -34.6478 -34.6468 -34.6468 -34.6467 -34.6467 -28.3932 -28.3932 -28.3883 -28.3883 -28.3838 -28.3838 -28.3794 -28.3794 -9.4269 -9.4269 -9.4081 -9.4081 -9.3955 -9.3955 -9.3731 -9.3731 -8.0501 -8.0501 -8.0400 -8.0400 -7.9954 -7.9954 -7.9814 -7.9814 -7.9630 -7.9630 -7.9512 -7.9512 -7.9338 -7.9338 -7.9244 -7.9244 -7.1696 -7.1696 -7.1630 -7.1630 -7.1598 -7.1598 -7.1476 -7.1476 -7.1460 -7.1460 -7.1392 -7.1392 -7.1271 -7.1271 -7.1189 -7.1189 -6.1444 -6.1444 -6.1432 -6.1432 -6.1408 -6.1408 -6.1358 -6.1358 -6.1315 -6.1315 -6.1270 -6.1270 -6.1225 -6.1225 -6.1183 -6.1183 -6.1152 -6.1152 -6.1075 -6.1075 -6.1058 -6.1058 -6.1011 -6.1011 5.5495 5.5495 6.1656 6.1656 6.8064 6.8064 6.8122 6.8122 9.7636 9.7636 9.8343 9.8343 9.9874 9.9874 10.1321 10.1321 10.2835 10.2835 10.3510 10.3510 10.4774 10.4774 10.5327 10.5327 10.6365 10.6365 10.6851 10.6851 10.8699 10.8699 10.9855 10.9855 11.0508 11.0508 11.1583 11.1583 11.2250 11.2250 11.3353 11.3353 11.4004 11.4004 11.4860 11.4860 11.6043 11.6043 11.6744 11.6744 11.7358 11.7358 11.8371 11.8371 12.4040 12.4040 12.7919 12.7919 13.0835 13.0835 13.4471 13.4471 13.6325 13.6325 14.0452 14.0452 14.2463 14.2463 14.2846 14.2846 14.6961 14.6961 15.0309 15.0309 15.2228 15.2228 15.4942 15.4942 15.7662 15.7662 15.9711 15.9711 16.4311 16.4311 16.7302 16.7302 16.8861 16.8861 17.0708 17.0708 17.2403 17.2403 17.4387 17.4387 17.6497 17.6497 17.9730 17.9730 18.0341 18.0341 18.4406 18.4406 18.5563 18.5564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2138 0.1938 ( 13384 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1494 -39.1494 -39.1494 -39.1494 -39.1490 -39.1490 -39.1490 -39.1490 -34.7124 -34.7124 -34.7124 -34.7124 -34.7121 -34.7121 -34.7120 -34.7120 -34.6479 -34.6479 -34.6479 -34.6479 -34.6468 -34.6468 -34.6467 -34.6467 -28.3923 -28.3923 -28.3900 -28.3900 -28.3822 -28.3822 -28.3802 -28.3802 -9.4239 -9.4239 -9.4157 -9.4157 -9.3871 -9.3871 -9.3771 -9.3771 -8.0485 -8.0485 -8.0426 -8.0426 -7.9945 -7.9945 -7.9874 -7.9874 -7.9586 -7.9586 -7.9516 -7.9516 -7.9305 -7.9305 -7.9250 -7.9250 -7.1696 -7.1696 -7.1641 -7.1641 -7.1580 -7.1580 -7.1515 -7.1515 -7.1433 -7.1433 -7.1384 -7.1384 -7.1267 -7.1267 -7.1207 -7.1207 -6.1454 -6.1454 -6.1423 -6.1423 -6.1399 -6.1399 -6.1367 -6.1367 -6.1315 -6.1315 -6.1291 -6.1291 -6.1200 -6.1200 -6.1186 -6.1186 -6.1142 -6.1142 -6.1100 -6.1100 -6.1044 -6.1044 -6.1016 -6.1016 5.7455 5.7455 6.1081 6.1081 6.6420 6.6420 6.7461 6.7461 9.7612 9.7612 9.8121 9.8121 9.8907 9.8907 10.0014 10.0014 10.3549 10.3549 10.4435 10.4435 10.5184 10.5184 10.5605 10.5605 10.6371 10.6371 10.6782 10.6782 10.7812 10.7812 10.8705 10.8705 11.1214 11.1214 11.1672 11.1672 11.2495 11.2495 11.3435 11.3435 11.4617 11.4617 11.5027 11.5027 11.6164 11.6164 11.7304 11.7304 11.9056 11.9056 12.1768 12.1768 12.6006 12.6006 12.7472 12.7472 13.1795 13.1795 13.2616 13.2616 13.4851 13.4851 13.7074 13.7074 13.9953 13.9953 14.2880 14.2880 14.7839 14.7839 15.0800 15.0800 15.1840 15.1840 15.4164 15.4164 15.8028 15.8028 15.9582 15.9582 16.2849 16.2849 16.6170 16.6170 17.0305 17.0305 17.2749 17.2749 17.3799 17.3799 17.5732 17.5732 17.6397 17.6397 17.8295 17.8295 18.1435 18.1435 18.2771 18.2771 18.4163 18.4163 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 13357 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1493 -39.1493 -39.1493 -39.1493 -39.1492 -39.1492 -39.1491 -39.1491 -34.7124 -34.7124 -34.7123 -34.7123 -34.7123 -34.7123 -34.7121 -34.7121 -34.6477 -34.6477 -34.6475 -34.6475 -34.6472 -34.6472 -34.6470 -34.6470 -28.3957 -28.3957 -28.3938 -28.3938 -28.3775 -28.3775 -28.3760 -28.3760 -9.4413 -9.4413 -9.4347 -9.4347 -9.3782 -9.3782 -9.3691 -9.3691 -8.0891 -8.0891 -8.0840 -8.0840 -7.9827 -7.9827 -7.9816 -7.9816 -7.9675 -7.9675 -7.9605 -7.9605 -7.8997 -7.8997 -7.8937 -7.8937 -7.1654 -7.1654 -7.1642 -7.1642 -7.1602 -7.1602 -7.1552 -7.1552 -7.1475 -7.1475 -7.1411 -7.1411 -7.1236 -7.1236 -7.1222 -7.1222 -6.1435 -6.1435 -6.1422 -6.1422 -6.1404 -6.1404 -6.1344 -6.1344 -6.1335 -6.1335 -6.1272 -6.1272 -6.1228 -6.1228 -6.1212 -6.1212 -6.1109 -6.1109 -6.1095 -6.1095 -6.1069 -6.1069 -6.1041 -6.1041 6.0302 6.0302 6.6938 6.6938 6.7075 6.7075 6.7683 6.7683 9.7830 9.7830 9.9348 9.9348 9.9991 9.9991 10.1120 10.1120 10.4987 10.4987 10.5511 10.5511 10.6946 10.6946 10.7388 10.7388 10.8126 10.8126 10.8545 10.8545 10.8852 10.8852 11.0139 11.0139 11.1173 11.1173 11.1612 11.1612 11.3524 11.3524 11.3817 11.3817 11.3930 11.3930 11.4904 11.4904 11.5957 11.5957 11.6936 11.6936 11.7866 11.7866 11.8768 11.8768 12.0244 12.0244 12.1192 12.1192 12.5809 12.5809 12.7533 12.7533 12.8254 12.8254 13.3654 13.3654 13.4781 13.4781 13.7000 13.7000 13.8842 13.8842 14.2291 14.2291 15.3580 15.3580 15.9092 15.9092 15.9701 15.9701 15.9888 15.9888 16.6881 16.6881 16.7890 16.7890 16.8204 16.8204 16.9107 16.9107 17.0870 17.0870 17.1583 17.1583 17.9133 17.9133 17.9164 17.9164 18.0369 18.0369 18.7045 18.7045 18.8054 18.8054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1938 ( 13347 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1493 -39.1493 -39.1493 -39.1493 -39.1492 -39.1492 -39.1491 -39.1491 -34.7124 -34.7124 -34.7123 -34.7123 -34.7123 -34.7123 -34.7122 -34.7122 -34.6476 -34.6476 -34.6475 -34.6475 -34.6472 -34.6472 -34.6470 -34.6470 -28.3953 -28.3953 -28.3943 -28.3943 -28.3771 -28.3771 -28.3763 -28.3763 -9.4397 -9.4397 -9.4365 -9.4365 -9.3759 -9.3759 -9.3713 -9.3713 -8.0873 -8.0873 -8.0827 -8.0827 -7.9879 -7.9879 -7.9858 -7.9858 -7.9634 -7.9634 -7.9588 -7.9588 -7.8992 -7.8992 -7.8943 -7.8943 -7.1687 -7.1687 -7.1633 -7.1633 -7.1595 -7.1595 -7.1572 -7.1572 -7.1420 -7.1420 -7.1367 -7.1367 -7.1265 -7.1265 -7.1247 -7.1247 -6.1439 -6.1439 -6.1415 -6.1415 -6.1388 -6.1388 -6.1348 -6.1348 -6.1325 -6.1325 -6.1286 -6.1286 -6.1237 -6.1237 -6.1224 -6.1224 -6.1117 -6.1117 -6.1099 -6.1099 -6.1053 -6.1053 -6.1029 -6.1029 6.1911 6.1911 6.5223 6.5223 6.7267 6.7267 6.7524 6.7524 9.5064 9.5064 9.5898 9.5898 10.2709 10.2709 10.3273 10.3273 10.4225 10.4225 10.5948 10.5948 10.6258 10.6258 10.7620 10.7620 10.8259 10.8259 10.9085 10.9085 10.9422 10.9422 11.0111 11.0111 11.0527 11.0527 11.1966 11.1966 11.2502 11.2502 11.3274 11.3274 11.3928 11.3928 11.4558 11.4558 11.6045 11.6045 11.7240 11.7240 11.8557 11.8557 11.9347 11.9347 12.1451 12.1451 12.4574 12.4574 12.5747 12.5747 13.1027 13.1027 13.1566 13.1566 13.2437 13.2437 13.3772 13.3772 13.5254 13.5254 13.8115 13.8115 14.0860 14.0860 14.9079 14.9079 15.1203 15.1203 16.2351 16.2351 16.3132 16.3132 16.6714 16.6714 16.7040 16.7040 16.9333 16.9333 16.9488 16.9488 17.3569 17.3569 17.3789 17.3789 17.8027 17.8027 17.8749 17.8749 18.3888 18.3888 18.6659 18.6659 18.8492 18.8501 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2138-0.0000 ( 13373 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1494 -39.1494 -39.1493 -39.1493 -39.1492 -39.1492 -39.1491 -39.1491 -34.7124 -34.7124 -34.7123 -34.7123 -34.7122 -34.7122 -34.7122 -34.7122 -34.6476 -34.6476 -34.6475 -34.6475 -34.6472 -34.6472 -34.6471 -34.6471 -28.3912 -28.3912 -28.3893 -28.3893 -28.3821 -28.3821 -28.3804 -28.3804 -9.4239 -9.4239 -9.4166 -9.4166 -9.3923 -9.3923 -9.3838 -9.3838 -8.0513 -8.0513 -8.0469 -8.0469 -7.9925 -7.9925 -7.9798 -7.9798 -7.9716 -7.9716 -7.9622 -7.9622 -7.9355 -7.9355 -7.9316 -7.9316 -7.1650 -7.1650 -7.1624 -7.1624 -7.1611 -7.1611 -7.1549 -7.1549 -7.1424 -7.1424 -7.1389 -7.1389 -7.1300 -7.1300 -7.1237 -7.1237 -6.1418 -6.1418 -6.1410 -6.1410 -6.1395 -6.1395 -6.1350 -6.1350 -6.1326 -6.1326 -6.1268 -6.1268 -6.1244 -6.1244 -6.1227 -6.1227 -6.1128 -6.1128 -6.1095 -6.1095 -6.1063 -6.1063 -6.1051 -6.1051 6.2007 6.2007 6.5288 6.5288 6.7526 6.7526 6.7965 6.7965 9.7509 9.7509 9.7691 9.7691 9.9057 9.9057 10.0701 10.0701 10.5287 10.5287 10.5930 10.5930 10.6600 10.6600 10.6881 10.6881 10.7434 10.7434 10.8300 10.8300 10.8461 10.8461 10.9416 10.9416 11.0494 11.0494 11.1986 11.1986 11.2736 11.2736 11.3256 11.3256 11.3908 11.3908 11.5486 11.5486 11.6318 11.6318 11.6957 11.6957 11.7896 11.7896 11.8939 11.8939 12.1139 12.1139 12.1428 12.1428 12.4750 12.4750 12.8460 12.8460 12.9957 12.9957 13.2976 13.2976 13.9681 13.9681 14.0697 14.0697 14.1914 14.1914 14.5240 14.5240 15.2238 15.2238 15.2707 15.2707 15.4719 15.4719 15.7405 15.7405 16.6375 16.6375 16.9210 16.9210 17.2007 17.2007 17.2947 17.2947 17.5367 17.5367 17.7078 17.7078 17.7277 17.7277 18.0923 18.0923 18.1898 18.1898 18.3691 18.3691 18.5483 18.5483 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2138 0.1938 ( 13358 PWs) bands (ev): -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -70.3275 -39.1493 -39.1493 -39.1493 -39.1493 -39.1492 -39.1492 -39.1491 -39.1491 -34.7124 -34.7124 -34.7123 -34.7123 -34.7122 -34.7122 -34.7122 -34.7122 -34.6476 -34.6476 -34.6475 -34.6475 -34.6472 -34.6472 -34.6471 -34.6471 -28.3908 -28.3908 -28.3898 -28.3898 -28.3816 -28.3816 -28.3808 -28.3808 -9.4224 -9.4224 -9.4188 -9.4188 -9.3898 -9.3898 -9.3856 -9.3856 -8.0501 -8.0501 -8.0460 -8.0460 -7.9907 -7.9907 -7.9819 -7.9819 -7.9716 -7.9716 -7.9639 -7.9639 -7.9354 -7.9354 -7.9326 -7.9326 -7.1653 -7.1653 -7.1620 -7.1620 -7.1569 -7.1569 -7.1538 -7.1538 -7.1429 -7.1429 -7.1387 -7.1387 -7.1313 -7.1313 -7.1263 -7.1263 -6.1425 -6.1425 -6.1411 -6.1411 -6.1381 -6.1381 -6.1355 -6.1355 -6.1315 -6.1315 -6.1286 -6.1286 -6.1236 -6.1236 -6.1226 -6.1226 -6.1124 -6.1124 -6.1103 -6.1103 -6.1060 -6.1060 -6.1041 -6.1041 6.3167 6.3167 6.4997 6.4997 6.7333 6.7333 6.7467 6.7467 9.5872 9.5872 9.6325 9.6325 9.8564 9.8564 10.0467 10.0467 10.5554 10.5554 10.6079 10.6079 10.6535 10.6535 10.6943 10.6943 10.7815 10.7815 10.8605 10.8605 10.9181 10.9181 10.9673 10.9673 11.0874 11.0874 11.2100 11.2100 11.2851 11.2851 11.3527 11.3527 11.4165 11.4165 11.4764 11.4764 11.5999 11.5999 11.6677 11.6677 11.7684 11.7684 11.8279 11.8279 11.9675 11.9675 12.2244 12.2244 12.7344 12.7344 13.0550 13.0550 13.2827 13.2827 13.4108 13.4108 13.8088 13.8088 13.9526 13.9526 14.3829 14.3829 14.6126 14.6126 15.0780 15.0780 15.1489 15.1489 15.5441 15.5441 15.7425 15.7425 16.7967 16.7967 16.9179 16.9179 17.2010 17.2010 17.2411 17.2411 17.4270 17.4270 17.5152 17.5152 17.8127 17.8127 17.8975 17.8975 18.1436 18.1436 18.3646 18.3646 18.5246 18.5246 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1937 0.1937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.3635 ev ! total energy = -2024.46004037 Ry Harris-Foulkes estimate = -2024.46004037 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -775.08360020 Ry hartree contribution = 487.24065697 Ry xc contribution = -388.09765851 Ry ewald contribution = -1348.51911459 Ry smearing contrib. (-TS) = -0.00032405 Ry convergence has been achieved in 11 iterations Writing output data file YSnPd.save init_run : 11.86s CPU 7.47s WALL ( 1 calls) electrons : 255.55s CPU 185.18s WALL ( 1 calls) Called by init_run: wfcinit : 8.97s CPU 5.66s WALL ( 1 calls) potinit : 0.54s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 193.23s CPU 147.23s WALL ( 11 calls) sum_band : 50.90s CPU 26.80s WALL ( 11 calls) v_of_rho : 0.66s CPU 0.35s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.62s CPU 0.33s WALL ( 12 calls) newd : 10.77s CPU 5.78s WALL ( 12 calls) mix_rho : 0.57s CPU 0.29s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.22s WALL ( 276 calls) cegterg : 186.50s CPU 143.71s WALL ( 132 calls) Called by sum_band: sum_band:bec : 6.75s CPU 3.45s WALL ( 132 calls) addusdens : 4.95s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 129.57s CPU 87.00s WALL ( 582 calls) s_psi : 11.89s CPU 10.23s WALL ( 582 calls) g_psi : 0.06s CPU 0.10s WALL ( 438 calls) cdiaghg : 34.84s CPU 34.80s WALL ( 570 calls) cegterg:over : 6.19s CPU 6.16s WALL ( 438 calls) cegterg:upda : 4.31s CPU 4.34s WALL ( 438 calls) cegterg:last : 1.78s CPU 1.80s WALL ( 132 calls) cdiaghg:chol : 1.81s CPU 1.82s WALL ( 570 calls) cdiaghg:inve : 1.36s CPU 1.38s WALL ( 570 calls) cdiaghg:para : 2.90s CPU 2.90s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 108.24s CPU 70.35s WALL ( 582 calls) h_psi:vnl : 21.06s CPU 16.48s WALL ( 582 calls) add_vuspsi : 11.29s CPU 8.88s WALL ( 582 calls) General routines calbec : 16.66s CPU 11.08s WALL ( 714 calls) fft : 1.92s CPU 1.04s WALL ( 356 calls) ffts : 0.26s CPU 0.13s WALL ( 92 calls) fftw : 131.03s CPU 80.93s WALL ( 334632 calls) interpolate : 0.54s CPU 0.29s WALL ( 92 calls) Parallel routines fft_scatter : 77.81s CPU 52.32s WALL ( 335080 calls) PWSCF : 4m36.78s CPU 3m28.11s WALL This run was terminated on: 17:16:32 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=