Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 33 9 4085 1155 177 Max 78 34 10 4090 1174 182 Sum 5593 2427 699 294299 83805 12953 bravais-lattice index = 14 lattice parameter (alat) = 11.9177 a.u. unit-cell volume = 1369.4996 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 11.917680 celldm(2)= 1.000000 celldm(3)= 0.892245 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.421601 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.421601 0.906782 0.000000 ) a(3) = ( 0.000000 0.000000 0.892245 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.464942 -0.000000 ) b(2) = ( 0.000000 1.102801 -0.000000 ) b(3) = ( 0.000000 0.000000 1.120769 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Pd 18.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4461224 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4461224 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2801922), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5603843), wk = 0.0156250 k( 4) = ( 0.0000000 0.2757003 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2757003 0.2801922), wk = 0.0625000 k( 6) = ( 0.0000000 0.2757003 -0.5603843), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5514006 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5514006 0.2801922), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5514006 -0.5603843), wk = 0.0156250 k( 10) = ( 0.2500000 0.1162354 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1162354 0.2801922), wk = 0.0625000 k( 12) = ( 0.2500000 0.1162354 -0.5603843), wk = 0.0312500 k( 13) = ( 0.2500000 0.3919357 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3919357 0.2801922), wk = 0.0625000 k( 15) = ( 0.2500000 0.3919357 -0.5603843), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4351652 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4351652 0.2801922), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4351652 -0.5603843), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1594649 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1594649 0.2801922), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1594649 -0.5603843), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2324708 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2324708 0.2801922), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2324708 -0.5603843), wk = 0.0156250 k( 25) = ( -0.5000000 0.0432295 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0432295 0.2801922), wk = 0.0625000 k( 27) = ( -0.5000000 0.0432295 -0.5603843), wk = 0.0312500 k( 28) = ( -0.5000000 -0.7838714 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.7838714 0.2801922), wk = 0.0312500 k( 30) = ( -0.5000000 -0.7838714 -0.5603843), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 294299 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 83805 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 298, 96) NL pseudopotentials 0.62 Mb ( 149, 274) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4090) G-vector shells 0.02 Mb ( 1967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 298, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.80 Mb ( 274, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 79.96503, renormalised to 80.00000 Starting wfc are 92 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 17.1 secs per-process dynamical memory: 74.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.2 total cpu time spent up to now is 41.4 secs total energy = -728.81636193 Ry Harris-Foulkes estimate = -729.11904489 Ry estimated scf accuracy < 0.44302199 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 5.4 total cpu time spent up to now is 58.5 secs total energy = -728.50055921 Ry Harris-Foulkes estimate = -729.38028559 Ry estimated scf accuracy < 2.73751650 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-04, avg # of iterations = 3.4 total cpu time spent up to now is 72.7 secs total energy = -729.00120430 Ry Harris-Foulkes estimate = -729.04093469 Ry estimated scf accuracy < 0.13883953 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.4 secs total energy = -729.01476193 Ry Harris-Foulkes estimate = -729.01811821 Ry estimated scf accuracy < 0.01092226 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 5.7 total cpu time spent up to now is 97.8 secs total energy = -729.01625234 Ry Harris-Foulkes estimate = -729.01634163 Ry estimated scf accuracy < 0.00032994 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 4.8 total cpu time spent up to now is 113.1 secs total energy = -729.01633697 Ry Harris-Foulkes estimate = -729.01634197 Ry estimated scf accuracy < 0.00002456 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 126.3 secs total energy = -729.01634211 Ry Harris-Foulkes estimate = -729.01634344 Ry estimated scf accuracy < 0.00000692 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.8 secs total energy = -729.01634292 Ry Harris-Foulkes estimate = -729.01634319 Ry estimated scf accuracy < 0.00000168 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 149.0 secs total energy = -729.01634307 Ry Harris-Foulkes estimate = -729.01634308 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 162.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10491 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6869 -18.6869 -18.6468 -18.6468 -5.4608 -5.4608 -5.3317 -5.3317 -4.6558 -4.6558 -3.8411 -3.8411 -3.8363 -3.8363 -3.7081 -3.7081 -3.5591 -3.5591 -3.2041 -3.2041 -3.2031 -3.2031 -2.9905 -2.9905 2.7311 2.7311 3.7175 3.7175 3.8105 3.8105 3.9038 3.9038 4.3277 4.3277 4.7781 4.7781 5.1740 5.1740 5.3631 5.3631 5.5874 5.5874 6.1028 6.1028 6.4339 6.4339 6.4405 6.4405 6.6612 6.6612 6.6699 6.6699 6.7457 6.7457 7.0090 7.0090 7.7165 7.7165 7.9906 7.9906 8.0808 8.0808 8.5903 8.5903 8.8180 8.8180 10.2140 10.2140 10.9415 10.9415 11.1007 11.1007 11.1385 11.1385 12.5260 12.5260 12.9858 12.9858 13.2133 13.2133 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 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 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 0.2802 ( 10492 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6805 -18.6805 -18.6521 -18.6521 -5.4648 -5.4648 -5.3845 -5.3845 -4.5588 -4.5588 -4.0660 -4.0660 -3.7334 -3.7334 -3.7225 -3.7225 -3.3800 -3.3800 -3.3006 -3.3006 -3.1282 -3.1282 -3.0786 -3.0786 3.0546 3.0546 3.7770 3.7770 3.8598 3.8598 3.9708 3.9708 4.4538 4.4538 4.5667 4.5667 4.9850 4.9850 5.1924 5.1924 5.6238 5.6238 5.7305 5.7305 6.1124 6.1124 6.3856 6.3856 6.8683 6.8683 6.9405 6.9405 7.0217 7.0217 7.2006 7.2006 7.6927 7.6927 7.9497 7.9497 8.0183 8.0183 8.0959 8.0959 9.5134 9.5134 9.9366 9.9366 10.6701 10.6701 11.4237 11.4237 12.1691 12.1691 12.5135 12.5135 12.8755 12.8759 12.9477 12.9506 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5604 ( 10466 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6658 -18.6658 -18.6658 -18.6658 -5.4511 -5.4511 -5.4511 -5.4511 -4.3465 -4.3465 -4.3465 -4.3465 -3.5989 -3.5989 -3.5989 -3.5989 -3.4236 -3.4236 -3.4236 -3.4236 -3.1032 -3.1032 -3.1032 -3.1032 3.7787 3.7787 3.7787 3.7787 3.9855 3.9855 3.9855 3.9855 4.3263 4.3263 4.3263 4.3263 5.0034 5.0034 5.0034 5.0034 5.1841 5.1841 5.1841 5.1841 6.4514 6.4514 6.4514 6.4514 7.1411 7.1411 7.1411 7.1411 7.1719 7.1719 7.1719 7.1719 7.8265 7.8265 7.8265 7.8265 7.8708 7.8708 7.8708 7.8708 10.2791 10.2791 10.2791 10.2791 10.3599 10.3599 10.3599 10.3599 12.6326 12.6326 12.6326 12.6326 12.8696 12.8696 12.8696 12.8696 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 0.0000 0.0000 0.0000 0.0000 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 0.2757-0.0000 ( 10479 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6838 -18.6838 -18.6491 -18.6491 -5.4929 -5.4929 -5.4491 -5.4491 -4.6237 -4.6237 -4.0701 -4.0701 -3.8308 -3.8308 -3.7092 -3.7092 -3.3818 -3.3818 -3.2834 -3.2834 -2.9440 -2.9440 -2.8324 -2.8324 2.9304 2.9304 3.5338 3.5338 3.6267 3.6267 3.9493 3.9493 4.2145 4.2145 5.1057 5.1057 5.2283 5.2283 5.4054 5.4054 5.5866 5.5866 6.0565 6.0565 6.1435 6.1435 6.4019 6.4019 6.5008 6.5008 6.5483 6.5483 6.6992 6.6992 6.9944 6.9944 7.1016 7.1016 7.6575 7.6575 8.1686 8.1686 8.5327 8.5327 9.1493 9.1493 10.3219 10.3219 10.8286 10.8286 11.2904 11.2904 11.5900 11.5900 12.8658 12.8658 13.0154 13.0154 13.5102 13.5103 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 0.0000 0.0000 0.0000 0.0000 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 0.2757 0.2802 ( 10486 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6782 -18.6782 -18.6537 -18.6537 -5.5015 -5.5015 -5.4642 -5.4642 -4.5595 -4.5595 -4.1528 -4.1528 -3.9013 -3.9013 -3.7471 -3.7471 -3.3139 -3.3139 -3.1900 -3.1900 -2.9608 -2.9608 -2.8422 -2.8422 3.1974 3.1974 3.6189 3.6189 3.8900 3.8900 3.9385 3.9385 4.3364 4.3364 4.7747 4.7747 4.8816 4.8816 5.2142 5.2142 5.4936 5.4936 5.6805 5.6805 6.1587 6.1587 6.2379 6.2379 6.7403 6.7403 6.8839 6.8839 7.0140 7.0140 7.1331 7.1331 7.3782 7.3782 7.5948 7.5948 8.0573 8.0573 8.1344 8.1344 9.2218 9.2218 10.2613 10.2613 10.5474 10.5474 11.7443 11.7443 12.3658 12.3658 12.6420 12.6420 13.0885 13.0885 13.1781 13.1781 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 0.0000 0.0000 0.0000 0.0000 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 0.2757-0.5604 ( 10476 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6654 -18.6654 -18.6654 -18.6654 -5.5008 -5.5008 -5.4953 -5.4953 -4.3617 -4.3617 -4.3595 -4.3595 -3.8800 -3.8800 -3.8477 -3.8477 -3.2248 -3.2248 -3.2222 -3.2222 -2.8919 -2.8919 -2.8654 -2.8654 3.7495 3.7495 3.7849 3.7849 4.0133 4.0133 4.0620 4.0620 4.2928 4.2928 4.3292 4.3292 4.8456 4.8456 4.8799 4.8799 5.1963 5.1963 5.2090 5.2090 6.4892 6.4892 6.5066 6.5066 6.9047 6.9047 6.9216 6.9216 7.1732 7.1732 7.1990 7.1990 7.4586 7.4586 7.4792 7.4792 7.8980 7.8980 7.9156 7.9156 9.8300 9.8300 9.8492 9.8492 10.9211 10.9211 10.9399 10.9399 12.6570 12.6570 12.6684 12.6684 13.1278 13.1278 13.1377 13.1378 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5514 0.0000 ( 10444 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6803 -18.6803 -18.6520 -18.6520 -5.5654 -5.5654 -5.5082 -5.5082 -4.5947 -4.5947 -4.1775 -4.1775 -3.8450 -3.8450 -3.7372 -3.7372 -3.3046 -3.3046 -3.2946 -3.2946 -2.7368 -2.7368 -2.6693 -2.6693 3.1591 3.1591 3.3485 3.3485 3.5261 3.5261 4.0049 4.0049 4.0857 4.0857 5.2110 5.2110 5.4481 5.4481 5.4659 5.4659 5.6631 5.6631 5.7010 5.7010 5.9822 5.9822 6.1487 6.1487 6.4111 6.4111 6.5973 6.5973 6.6797 6.6797 6.7100 6.7100 6.9924 6.9924 7.3491 7.3491 8.2229 8.2229 8.4697 8.4697 9.4875 9.4875 9.8590 9.8590 11.6322 11.6322 11.7554 11.7554 12.1810 12.1810 12.8717 12.8717 13.0754 13.0754 13.2475 13.2476 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5514 0.2802 ( 10490 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3976 -40.3976 -39.9929 -39.9929 -39.9448 -39.9448 -18.6756 -18.6756 -18.6556 -18.6556 -5.5535 -5.5535 -5.5216 -5.5216 -4.5669 -4.5669 -4.2108 -4.2108 -3.9819 -3.9819 -3.7620 -3.7620 -3.2671 -3.2671 -3.2161 -3.2161 -2.7231 -2.7231 -2.6360 -2.6360 3.4000 3.4000 3.5615 3.5615 3.8145 3.8145 3.8680 3.8680 4.1574 4.1574 4.8079 4.8079 5.0324 5.0324 5.2453 5.2453 5.3621 5.3621 5.6470 5.6470 5.9742 5.9742 6.2148 6.2148 6.4728 6.4728 6.8230 6.8230 7.0168 7.0168 7.1763 7.1763 7.2420 7.2420 7.3008 7.3008 8.0881 8.0881 8.1480 8.1480 9.0627 9.0627 10.0365 10.0365 11.6968 11.6968 11.7922 11.7922 12.3276 12.3276 12.3916 12.3916 13.0726 13.0726 13.1316 13.1316 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5514-0.5604 ( 10488 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6650 -18.6650 -18.6650 -18.6650 -5.5436 -5.5436 -5.5436 -5.5436 -4.3775 -4.3775 -4.3775 -4.3775 -3.9698 -3.9698 -3.9698 -3.9698 -3.1913 -3.1913 -3.1913 -3.1913 -2.6376 -2.6376 -2.6376 -2.6376 3.7363 3.7363 3.7363 3.7363 4.1067 4.1067 4.1067 4.1067 4.2875 4.2875 4.2875 4.2875 4.7285 4.7285 4.7285 4.7285 5.2214 5.2214 5.2214 5.2214 6.5089 6.5089 6.5089 6.5089 6.6524 6.6524 6.6524 6.6524 7.0441 7.0441 7.0441 7.0441 7.5177 7.5177 7.5177 7.5177 7.9223 7.9223 7.9223 7.9223 9.4077 9.4077 9.4077 9.4077 11.9295 11.9295 11.9295 11.9295 12.5439 12.5439 12.5439 12.5439 12.7562 12.7562 12.7562 12.7562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162-0.0000 ( 10479 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6838 -18.6838 -18.6491 -18.6491 -5.4929 -5.4929 -5.4491 -5.4491 -4.6237 -4.6237 -4.0701 -4.0701 -3.8308 -3.8308 -3.7092 -3.7092 -3.3818 -3.3818 -3.2834 -3.2834 -2.9440 -2.9440 -2.8324 -2.8324 2.9304 2.9304 3.5338 3.5338 3.6267 3.6267 3.9493 3.9493 4.2145 4.2145 5.1057 5.1057 5.2283 5.2283 5.4054 5.4054 5.5866 5.5866 6.0565 6.0565 6.1435 6.1435 6.4019 6.4019 6.5008 6.5008 6.5483 6.5483 6.6992 6.6992 6.9944 6.9944 7.1016 7.1016 7.6575 7.6575 8.1686 8.1686 8.5327 8.5327 9.1493 9.1493 10.3219 10.3219 10.8286 10.8286 11.2904 11.2904 11.5900 11.5900 12.8658 12.8658 13.0154 13.0154 13.5101 13.5102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162 0.2802 ( 10486 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6782 -18.6782 -18.6537 -18.6537 -5.5015 -5.5015 -5.4642 -5.4642 -4.5595 -4.5595 -4.1528 -4.1528 -3.9013 -3.9013 -3.7471 -3.7471 -3.3139 -3.3139 -3.1900 -3.1900 -2.9608 -2.9608 -2.8422 -2.8422 3.1974 3.1974 3.6189 3.6189 3.8900 3.8900 3.9385 3.9385 4.3364 4.3364 4.7747 4.7747 4.8816 4.8816 5.2142 5.2142 5.4936 5.4936 5.6805 5.6805 6.1587 6.1587 6.2379 6.2379 6.7403 6.7403 6.8839 6.8839 7.0140 7.0140 7.1331 7.1331 7.3782 7.3782 7.5948 7.5948 8.0573 8.0573 8.1344 8.1344 9.2218 9.2218 10.2613 10.2613 10.5474 10.5474 11.7443 11.7443 12.3658 12.3658 12.6420 12.6420 13.0885 13.0885 13.1781 13.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1162-0.5604 ( 10476 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6654 -18.6654 -18.6654 -18.6654 -5.5008 -5.5008 -5.4953 -5.4953 -4.3617 -4.3617 -4.3595 -4.3595 -3.8800 -3.8800 -3.8477 -3.8477 -3.2248 -3.2248 -3.2222 -3.2222 -2.8919 -2.8919 -2.8654 -2.8654 3.7495 3.7495 3.7849 3.7849 4.0133 4.0133 4.0620 4.0620 4.2928 4.2928 4.3292 4.3292 4.8456 4.8456 4.8799 4.8799 5.1963 5.1963 5.2090 5.2090 6.4892 6.4892 6.5066 6.5066 6.9047 6.9047 6.9216 6.9216 7.1732 7.1732 7.1990 7.1990 7.4586 7.4586 7.4792 7.4792 7.8980 7.8980 7.9156 7.9156 9.8300 9.8300 9.8492 9.8492 10.9211 10.9211 10.9399 10.9399 12.6570 12.6570 12.6684 12.6684 13.1278 13.1278 13.1378 13.1378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3919-0.0000 ( 10476 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6803 -18.6803 -18.6519 -18.6519 -5.5877 -5.5877 -5.4729 -5.4729 -4.6253 -4.6253 -4.2064 -4.2064 -3.8857 -3.8857 -3.6842 -3.6842 -3.3150 -3.3150 -3.0600 -3.0600 -2.8841 -2.8841 -2.7221 -2.7221 3.1599 3.1599 3.3562 3.3562 3.5277 3.5277 4.0013 4.0013 4.1194 4.1194 5.1982 5.1982 5.3973 5.3973 5.4506 5.4506 5.6897 5.6897 5.7564 5.7564 6.1466 6.1466 6.2730 6.2730 6.2797 6.2797 6.4195 6.4195 6.6523 6.6523 6.7321 6.7321 6.9975 6.9975 7.4832 7.4832 7.9396 7.9396 8.4753 8.4753 9.4801 9.4801 9.8048 9.8048 11.6825 11.6825 11.7568 11.7568 11.9672 11.9672 13.2088 13.2088 13.2360 13.2360 13.3970 13.3971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3919 0.2802 ( 10488 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3976 -40.3976 -39.9929 -39.9929 -39.9448 -39.9448 -18.6756 -18.6756 -18.6555 -18.6555 -5.5672 -5.5672 -5.4946 -5.4946 -4.6088 -4.6088 -4.2328 -4.2328 -3.9764 -3.9764 -3.7681 -3.7681 -3.1937 -3.1937 -3.0466 -3.0466 -2.8206 -2.8206 -2.7405 -2.7405 3.4004 3.4004 3.5627 3.5627 3.8061 3.8061 3.8515 3.8515 4.2773 4.2773 4.7114 4.7114 5.0626 5.0626 5.2444 5.2444 5.3886 5.3886 5.6675 5.6675 5.9757 5.9757 6.2505 6.2505 6.4977 6.4977 6.7542 6.7542 6.9960 6.9960 7.1581 7.1581 7.2641 7.2641 7.3602 7.3602 7.8884 7.8884 8.1072 8.1072 9.0390 9.0390 10.0031 10.0031 11.3984 11.3984 12.1066 12.1066 12.4120 12.4120 12.7301 12.7301 13.1216 13.1217 13.3061 13.3061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3919-0.5604 ( 10514 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6650 -18.6650 -18.6650 -18.6650 -5.5462 -5.5462 -5.5272 -5.5272 -4.4305 -4.4305 -4.4188 -4.4188 -4.0103 -4.0103 -3.8761 -3.8761 -3.1699 -3.1699 -2.9823 -2.9823 -2.7823 -2.7823 -2.7070 -2.7070 3.7246 3.7246 3.7387 3.7387 4.1006 4.1006 4.1044 4.1044 4.2843 4.2843 4.3274 4.3274 4.7747 4.7747 4.7972 4.7972 5.1927 5.1927 5.1994 5.1994 6.4773 6.4773 6.5613 6.5613 6.6430 6.6430 6.6522 6.6522 7.0282 7.0282 7.0704 7.0704 7.4775 7.4775 7.4969 7.4969 7.8161 7.8161 7.8283 7.8283 9.4245 9.4245 9.4315 9.4315 11.7163 11.7163 11.7481 11.7481 12.5988 12.5988 12.6070 12.6070 13.3316 13.3316 13.3398 13.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4352 0.0000 ( 10449 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6775 -18.6775 -18.6542 -18.6542 -5.6445 -5.6445 -5.5227 -5.5227 -4.6603 -4.6603 -4.3232 -4.3232 -3.8658 -3.8658 -3.6590 -3.6590 -3.3153 -3.3153 -2.9186 -2.9186 -2.7986 -2.7986 -2.4941 -2.4941 2.9023 2.9023 3.5096 3.5096 3.5914 3.5914 4.0003 4.0003 4.0446 4.0446 5.0052 5.0052 5.2448 5.2448 5.2873 5.2873 5.4885 5.4885 5.6602 5.6602 5.8847 5.8847 6.0668 6.0668 6.2285 6.2285 6.4810 6.4810 6.6869 6.6869 6.9703 6.9703 7.0659 7.0659 7.5462 7.5462 7.9355 7.9355 8.5158 8.5158 9.4967 9.4967 10.4001 10.4001 11.8515 11.8515 12.0231 12.0231 12.5172 12.5172 13.2858 13.2858 13.3694 13.3694 13.5541 13.5541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4352 0.2802 ( 10482 PWs) bands (ev): -75.8506 -75.8506 -75.8407 -75.8407 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6735 -18.6735 -18.6570 -18.6570 -5.6359 -5.6359 -5.5449 -5.5449 -4.6582 -4.6582 -4.3373 -4.3373 -3.9140 -3.9140 -3.7187 -3.7187 -3.2009 -3.2009 -2.9317 -2.9317 -2.7384 -2.7384 -2.5330 -2.5330 3.1624 3.1624 3.5614 3.5614 3.8141 3.8141 3.9388 3.9388 4.1405 4.1405 4.6637 4.6637 4.7813 4.7813 5.1573 5.1573 5.3631 5.3631 5.5651 5.5651 6.1166 6.1166 6.2028 6.2028 6.4447 6.4447 6.6146 6.6146 6.8670 6.8670 7.0311 7.0311 7.4101 7.4101 7.4497 7.4497 7.8438 7.8438 8.1568 8.1568 9.3851 9.3851 10.2648 10.2648 11.5692 11.5692 12.4824 12.4824 12.6078 12.6078 12.6935 12.6935 13.1301 13.1301 13.3456 13.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4352-0.5604 ( 10500 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6647 -18.6647 -18.6647 -18.6647 -5.6081 -5.6081 -5.5957 -5.5957 -4.5100 -4.5100 -4.5090 -4.5090 -3.8937 -3.8937 -3.8033 -3.8033 -3.1089 -3.1089 -2.9545 -2.9545 -2.6554 -2.6554 -2.5842 -2.5842 3.6868 3.6868 3.7392 3.7392 3.9437 3.9437 3.9469 3.9469 4.0531 4.0531 4.1110 4.1110 4.8301 4.8301 4.8750 4.8750 5.1793 5.1793 5.1817 5.1817 6.4502 6.4502 6.5298 6.5298 6.7515 6.7515 6.7747 6.7747 7.0175 7.0175 7.0781 7.0781 7.3622 7.3622 7.3775 7.3775 7.7683 7.7683 7.7778 7.7778 9.6479 9.6479 9.6749 9.6749 11.9467 11.9467 11.9531 11.9531 12.8525 12.8525 12.8579 12.8579 13.0753 13.0753 13.0825 13.0825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595 0.0000 ( 10473 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6815 -18.6815 -18.6508 -18.6508 -5.5583 -5.5583 -5.4914 -5.4914 -4.6829 -4.6829 -4.2176 -4.2176 -3.8859 -3.8859 -3.5758 -3.5758 -3.3578 -3.3578 -3.0556 -3.0556 -2.9519 -2.9519 -2.6099 -2.6099 2.7101 2.7101 3.6773 3.6773 3.8179 3.8179 3.9482 3.9482 4.1514 4.1514 4.6609 4.6609 5.1829 5.1829 5.2077 5.2077 5.5332 5.5332 5.9562 5.9562 5.9943 5.9943 6.1143 6.1143 6.3231 6.3231 6.6314 6.6314 6.6750 6.6750 7.0083 7.0083 7.5334 7.5334 7.7125 7.7125 7.9666 7.9666 8.5768 8.5768 9.1495 9.1495 10.9248 10.9248 11.1520 11.1520 11.4757 11.4757 11.7668 11.7668 12.8656 12.8656 13.5469 13.5469 13.6937 13.6938 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 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 k = 0.2500-0.1595 0.2802 ( 10474 PWs) bands (ev): -75.8506 -75.8506 -75.8407 -75.8407 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6765 -18.6765 -18.6548 -18.6548 -5.5774 -5.5774 -5.5073 -5.5073 -4.6371 -4.6371 -4.2733 -4.2733 -3.8908 -3.8908 -3.6194 -3.6194 -3.2825 -3.2825 -3.0181 -3.0181 -2.8929 -2.8929 -2.7105 -2.7105 3.0182 3.0182 3.6731 3.6731 3.8407 3.8407 3.9937 3.9937 4.2437 4.2437 4.4808 4.4808 4.9008 4.9008 5.1570 5.1570 5.4860 5.4860 5.5572 5.5572 6.1393 6.1393 6.3223 6.3223 6.6159 6.6159 6.7335 6.7335 6.8785 6.8785 6.9894 6.9894 7.5530 7.5530 7.7101 7.7101 7.8359 7.8359 8.1580 8.1580 9.6145 9.6145 10.5903 10.5903 10.6621 10.6621 11.9360 11.9360 12.5333 12.5333 12.6201 12.6201 12.9719 12.9719 13.3795 13.3795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1595-0.5604 ( 10490 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6651 -18.6651 -18.6651 -18.6651 -5.5628 -5.5628 -5.5628 -5.5628 -4.4711 -4.4711 -4.4711 -4.4711 -3.7575 -3.7575 -3.7575 -3.7575 -3.0957 -3.0957 -3.0957 -3.0957 -2.8303 -2.8303 -2.8303 -2.8303 3.7048 3.7048 3.7048 3.7048 3.9529 3.9529 3.9529 3.9529 4.1122 4.1122 4.1122 4.1122 4.9541 4.9541 4.9541 4.9541 5.1567 5.1567 5.1567 5.1567 6.4531 6.4531 6.4531 6.4531 6.9852 6.9852 6.9852 6.9852 7.1399 7.1399 7.1399 7.1399 7.5158 7.5158 7.5158 7.5158 7.7203 7.7203 7.7203 7.7203 10.0872 10.0872 10.0872 10.0872 10.9804 10.9804 10.9804 10.9804 12.9464 12.9465 12.9465 12.9465 13.1686 13.1686 13.1686 13.1686 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2325 0.0000 ( 10444 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6803 -18.6803 -18.6520 -18.6520 -5.5654 -5.5654 -5.5082 -5.5082 -4.5947 -4.5947 -4.1775 -4.1775 -3.8450 -3.8450 -3.7372 -3.7372 -3.3046 -3.3046 -3.2946 -3.2946 -2.7368 -2.7368 -2.6693 -2.6693 3.1591 3.1591 3.3485 3.3485 3.5261 3.5261 4.0049 4.0049 4.0857 4.0857 5.2110 5.2110 5.4481 5.4481 5.4659 5.4659 5.6631 5.6631 5.7010 5.7010 5.9822 5.9822 6.1487 6.1487 6.4111 6.4111 6.5973 6.5973 6.6797 6.6797 6.7100 6.7100 6.9924 6.9924 7.3491 7.3491 8.2229 8.2229 8.4697 8.4697 9.4875 9.4875 9.8590 9.8590 11.6322 11.6322 11.7554 11.7554 12.1810 12.1810 12.8717 12.8717 13.0754 13.0754 13.2475 13.2476 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2325 0.2802 ( 10490 PWs) bands (ev): -75.8506 -75.8506 -75.8408 -75.8408 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3976 -40.3976 -39.9929 -39.9929 -39.9448 -39.9448 -18.6756 -18.6756 -18.6556 -18.6556 -5.5535 -5.5535 -5.5216 -5.5216 -4.5669 -4.5669 -4.2108 -4.2108 -3.9819 -3.9819 -3.7620 -3.7620 -3.2671 -3.2671 -3.2161 -3.2161 -2.7231 -2.7231 -2.6360 -2.6360 3.4000 3.4000 3.5615 3.5615 3.8145 3.8145 3.8680 3.8680 4.1574 4.1574 4.8079 4.8079 5.0324 5.0324 5.2453 5.2453 5.3621 5.3621 5.6470 5.6470 5.9742 5.9742 6.2148 6.2148 6.4728 6.4728 6.8230 6.8230 7.0168 7.0168 7.1763 7.1763 7.2420 7.2420 7.3008 7.3008 8.0881 8.0881 8.1481 8.1481 9.0627 9.0627 10.0365 10.0365 11.6968 11.6968 11.7922 11.7922 12.3276 12.3276 12.3916 12.3916 13.0726 13.0726 13.1316 13.1316 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2325-0.5604 ( 10488 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6650 -18.6650 -18.6650 -18.6650 -5.5436 -5.5436 -5.5436 -5.5436 -4.3775 -4.3775 -4.3775 -4.3775 -3.9698 -3.9698 -3.9698 -3.9698 -3.1913 -3.1913 -3.1913 -3.1913 -2.6376 -2.6376 -2.6376 -2.6376 3.7363 3.7363 3.7363 3.7363 4.1067 4.1067 4.1067 4.1067 4.2875 4.2875 4.2875 4.2875 4.7285 4.7285 4.7285 4.7285 5.2214 5.2214 5.2214 5.2214 6.5089 6.5089 6.5089 6.5089 6.6524 6.6524 6.6524 6.6524 7.0441 7.0441 7.0441 7.0441 7.5177 7.5177 7.5177 7.5177 7.9223 7.9223 7.9223 7.9223 9.4077 9.4077 9.4077 9.4077 11.9295 11.9295 11.9295 11.9295 12.5439 12.5439 12.5439 12.5439 12.7562 12.7562 12.7562 12.7562 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 0.0000 0.0000 0.0000 0.0000 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 0.0432 0.0000 ( 10449 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6775 -18.6775 -18.6542 -18.6542 -5.6445 -5.6445 -5.5227 -5.5227 -4.6603 -4.6603 -4.3232 -4.3232 -3.8658 -3.8658 -3.6590 -3.6590 -3.3153 -3.3153 -2.9186 -2.9186 -2.7986 -2.7986 -2.4941 -2.4941 2.9023 2.9023 3.5096 3.5096 3.5914 3.5914 4.0003 4.0003 4.0446 4.0446 5.0052 5.0052 5.2448 5.2448 5.2873 5.2873 5.4885 5.4885 5.6602 5.6602 5.8847 5.8847 6.0668 6.0668 6.2285 6.2285 6.4810 6.4810 6.6869 6.6869 6.9703 6.9703 7.0659 7.0659 7.5462 7.5462 7.9355 7.9355 8.5158 8.5158 9.4967 9.4967 10.4001 10.4001 11.8515 11.8515 12.0231 12.0231 12.5172 12.5172 13.2858 13.2858 13.3694 13.3694 13.5541 13.5542 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 0.0000 0.0000 0.0000 0.0000 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 0.0432 0.2802 ( 10482 PWs) bands (ev): -75.8506 -75.8506 -75.8407 -75.8407 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6735 -18.6735 -18.6570 -18.6570 -5.6359 -5.6359 -5.5449 -5.5449 -4.6582 -4.6582 -4.3373 -4.3373 -3.9140 -3.9140 -3.7187 -3.7187 -3.2009 -3.2009 -2.9317 -2.9317 -2.7384 -2.7384 -2.5330 -2.5330 3.1624 3.1624 3.5614 3.5614 3.8141 3.8141 3.9388 3.9388 4.1405 4.1405 4.6637 4.6637 4.7813 4.7813 5.1573 5.1573 5.3631 5.3631 5.5651 5.5651 6.1166 6.1166 6.2028 6.2028 6.4447 6.4447 6.6146 6.6146 6.8670 6.8670 7.0311 7.0311 7.4101 7.4101 7.4497 7.4497 7.8438 7.8438 8.1568 8.1568 9.3851 9.3851 10.2648 10.2648 11.5692 11.5692 12.4824 12.4824 12.6078 12.6078 12.6935 12.6935 13.1301 13.1301 13.3456 13.3456 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 0.0000 0.0000 0.0000 0.0000 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 0.0432-0.5604 ( 10500 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6647 -18.6647 -18.6647 -18.6647 -5.6081 -5.6081 -5.5957 -5.5957 -4.5100 -4.5100 -4.5090 -4.5090 -3.8937 -3.8937 -3.8033 -3.8033 -3.1089 -3.1089 -2.9545 -2.9545 -2.6554 -2.6554 -2.5842 -2.5842 3.6868 3.6868 3.7392 3.7392 3.9437 3.9437 3.9469 3.9469 4.0531 4.0531 4.1110 4.1110 4.8301 4.8301 4.8750 4.8750 5.1793 5.1793 5.1817 5.1817 6.4502 6.4502 6.5298 6.5298 6.7515 6.7515 6.7747 6.7747 7.0175 7.0175 7.0781 7.0781 7.3622 7.3622 7.3775 7.3775 7.7683 7.7683 7.7778 7.7778 9.6479 9.6479 9.6749 9.6749 11.9467 11.9467 11.9531 11.9531 12.8525 12.8525 12.8579 12.8579 13.0753 13.0753 13.0825 13.0825 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7839 0.0000 ( 10440 PWs) bands (ev): -75.8526 -75.8526 -75.8387 -75.8387 -44.7099 -44.7099 -44.6710 -44.6710 -40.4556 -40.4556 -40.3885 -40.3885 -40.0017 -40.0017 -39.9337 -39.9337 -18.6740 -18.6740 -18.6571 -18.6571 -5.7044 -5.7044 -5.5605 -5.5605 -4.6894 -4.6894 -4.4273 -4.4273 -3.8739 -3.8739 -3.6471 -3.6471 -3.2345 -3.2345 -2.7636 -2.7636 -2.7320 -2.7320 -2.3219 -2.3219 2.6631 2.6631 3.6335 3.6335 3.8334 3.8334 3.9761 3.9761 4.0120 4.0120 4.5619 4.5619 5.0306 5.0306 5.2556 5.2556 5.4140 5.4140 5.4817 5.4817 5.5117 5.5117 6.0162 6.0162 6.2398 6.2398 6.5492 6.5492 6.6850 6.6850 6.9995 6.9995 7.5103 7.5103 7.5230 7.5230 7.7536 7.7536 8.5607 8.5607 9.5216 9.5216 11.2065 11.2065 12.0260 12.0260 12.5927 12.5927 12.9062 12.9062 13.0798 13.0798 13.1207 13.1207 13.2272 13.2272 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7839 0.2802 ( 10456 PWs) bands (ev): -75.8506 -75.8506 -75.8407 -75.8407 -44.7041 -44.7041 -44.6766 -44.6766 -40.4451 -40.4451 -40.3975 -40.3975 -39.9929 -39.9929 -39.9448 -39.9448 -18.6710 -18.6710 -18.6590 -18.6590 -5.7068 -5.7068 -5.5808 -5.5808 -4.7023 -4.7023 -4.4214 -4.4214 -3.9020 -3.9020 -3.6830 -3.6830 -3.1267 -3.1267 -2.7533 -2.7533 -2.6914 -2.6914 -2.4038 -2.4038 2.9607 2.9607 3.5576 3.5576 3.8323 3.8323 4.0117 4.0117 4.0460 4.0460 4.3381 4.3381 4.8211 4.8211 5.1173 5.1173 5.2853 5.2853 5.4085 5.4085 6.1101 6.1101 6.2642 6.2642 6.4153 6.4153 6.5633 6.5633 6.7155 6.7155 6.9368 6.9368 7.5145 7.5145 7.5820 7.5820 7.6469 7.6469 8.1913 8.1913 9.7556 9.7556 10.5687 10.5687 11.8526 11.8526 12.4451 12.4451 12.6330 12.6330 13.2012 13.2012 13.2385 13.2385 13.3475 13.3475 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7839-0.5604 ( 10544 PWs) bands (ev): -75.8457 -75.8457 -75.8457 -75.8457 -44.6902 -44.6902 -44.6902 -44.6902 -40.4206 -40.4206 -40.4206 -40.4206 -39.9700 -39.9700 -39.9700 -39.9700 -18.6644 -18.6644 -18.6644 -18.6644 -5.6609 -5.6609 -5.6609 -5.6609 -4.5751 -4.5751 -4.5751 -4.5751 -3.7998 -3.7998 -3.7998 -3.7998 -2.9138 -2.9138 -2.9138 -2.9138 -2.5463 -2.5463 -2.5463 -2.5463 3.6397 3.6397 3.6397 3.6397 3.8138 3.8138 3.8138 3.8138 3.9620 3.9620 3.9620 3.9620 4.8840 4.8840 4.8840 4.8840 5.1427 5.1427 5.1427 5.1427 6.4553 6.4553 6.4553 6.4553 6.8119 6.8119 6.8119 6.8119 7.0380 7.0380 7.0380 7.0380 7.3635 7.3635 7.3635 7.3635 7.6790 7.6790 7.6790 7.6790 9.9226 9.9226 9.9226 9.9226 12.0749 12.0749 12.0749 12.0749 12.8380 12.8380 12.8380 12.8380 13.1909 13.1909 13.1909 13.1909 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 0.0000 0.0000 0.0000 0.0000 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 8.7086 ev ! total energy = -729.01634308 Ry Harris-Foulkes estimate = -729.01634308 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.38551425 Ry hartree contribution = 265.19892989 Ry xc contribution = -122.99019838 Ry ewald contribution = -401.83956014 Ry smearing contrib. (-TS) = -0.00000020 Ry convergence has been achieved in 10 iterations Writing output data file BaPdS2.save init_run : 4.15s CPU 4.43s WALL ( 1 calls) electrons : 141.42s CPU 145.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.17s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 119.71s CPU 121.11s WALL ( 11 calls) sum_band : 19.39s CPU 20.75s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.15s WALL ( 11 calls) newd : 2.16s CPU 3.36s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 690 calls) cegterg : 115.72s CPU 116.90s WALL ( 330 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.04s WALL ( 330 calls) addusdens : 1.30s CPU 2.38s WALL ( 11 calls) Called by *egterg: h_psi : 73.76s CPU 75.03s WALL ( 1586 calls) s_psi : 5.31s CPU 5.37s WALL ( 1586 calls) g_psi : 0.07s CPU 0.09s WALL ( 1226 calls) cdiaghg : 28.48s CPU 28.62s WALL ( 1526 calls) cegterg:over : 4.23s CPU 4.21s WALL ( 1226 calls) cegterg:upda : 2.87s CPU 2.83s WALL ( 1226 calls) cegterg:last : 1.06s CPU 1.03s WALL ( 330 calls) cdiaghg:chol : 1.32s CPU 1.27s WALL ( 1526 calls) cdiaghg:inve : 0.80s CPU 0.86s WALL ( 1526 calls) cdiaghg:para : 1.66s CPU 1.79s WALL ( 3052 calls) Called by h_psi: h_psi:vloc : 62.71s CPU 63.81s WALL ( 1586 calls) h_psi:vnl : 10.89s CPU 11.05s WALL ( 1586 calls) add_vuspsi : 5.74s CPU 5.86s WALL ( 1586 calls) General routines calbec : 7.00s CPU 7.07s WALL ( 1916 calls) fft : 0.45s CPU 0.44s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 69.94s CPU 71.10s WALL ( 401792 calls) interpolate : 0.14s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 45.94s CPU 46.74s WALL ( 402215 calls) PWSCF : 2m34.35s CPU 2m52.92s WALL This run was terminated on: 22:43:18 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=