Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 25 7 1892 1577 243 Max 29 26 8 1909 1604 254 Sum 1035 923 263 68473 57191 8885 bravais-lattice index = 14 lattice parameter (alat) = 7.5967 a.u. unit-cell volume = 1312.7709 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.596698 celldm(2)= 1.067164 celldm(3)= 2.805970 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 1.067164 0.000000 ) a(3) = ( 0.000000 0.000000 2.805970 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.937063 -0.000000 ) b(3) = ( 0.000000 0.000000 0.356383 ) 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5335821 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4029851 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5335821 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4029851 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5335821 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4029851 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5335821 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4029851 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1187943), wk = 0.0222222 k( 3) = ( 0.0000000 0.1874126 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1874126 0.1187943), wk = 0.0444444 k( 5) = ( 0.0000000 0.3748252 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3748252 0.1187943), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1187943), wk = 0.0444444 k( 9) = ( 0.1666667 0.1874126 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1874126 0.1187943), wk = 0.0888889 k( 11) = ( 0.1666667 0.3748252 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3748252 0.1187943), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1187943), wk = 0.0444444 k( 15) = ( 0.3333333 0.1874126 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1874126 0.1187943), wk = 0.0888889 k( 17) = ( 0.3333333 0.3748252 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3748252 0.1187943), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1187943), wk = 0.0222222 k( 21) = ( -0.5000000 0.1874126 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1874126 0.1187943), wk = 0.0444444 k( 23) = ( -0.5000000 0.3748252 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3748252 0.1187943), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 68473 G-vectors FFT dimensions: ( 36, 40, 100) Smooth grid: 57191 G-vectors FFT dimensions: ( 36, 36, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 418, 96) NL pseudopotentials 0.87 Mb ( 209, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1909) G-vector shells 0.01 Mb ( 969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 418, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 79.99575, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 38.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.9 total cpu time spent up to now is 17.2 secs total energy = -623.70210324 Ry Harris-Foulkes estimate = -624.14262784 Ry estimated scf accuracy < 0.60131060 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 3.3 total cpu time spent up to now is 24.9 secs total energy = -623.83855627 Ry Harris-Foulkes estimate = -624.12050534 Ry estimated scf accuracy < 0.55924949 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.1 secs total energy = -623.96022930 Ry Harris-Foulkes estimate = -623.96596018 Ry estimated scf accuracy < 0.01178980 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 4.7 total cpu time spent up to now is 41.1 secs total energy = -623.96416895 Ry Harris-Foulkes estimate = -623.96513445 Ry estimated scf accuracy < 0.00222942 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.1 total cpu time spent up to now is 47.6 secs total energy = -623.96462845 Ry Harris-Foulkes estimate = -623.96466558 Ry estimated scf accuracy < 0.00008879 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 54.7 secs total energy = -623.96465322 Ry Harris-Foulkes estimate = -623.96465390 Ry estimated scf accuracy < 0.00000299 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 2.1 total cpu time spent up to now is 62.0 secs total energy = -623.96465409 Ry Harris-Foulkes estimate = -623.96465403 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.2 total cpu time spent up to now is 69.2 secs total energy = -623.96465414 Ry Harris-Foulkes estimate = -623.96465413 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 76.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7147 PWs) bands (ev): -8.7139 -8.7139 -8.7116 -8.7116 -8.6918 -8.6918 -8.6802 -8.6802 -8.6732 -8.6732 -8.6678 -8.6678 -8.6617 -8.6617 -8.6497 -8.6497 -6.3331 -6.3331 -6.3136 -6.3136 -6.1972 -6.1972 -6.1877 -6.1877 -6.1632 -6.1632 -6.1503 -6.1503 -6.1403 -6.1403 -6.1232 -6.1232 -6.1135 -6.1135 -6.0943 -6.0943 -6.0768 -6.0768 -6.0341 -6.0341 -4.9474 -4.9474 -4.5825 -4.5825 -3.3399 -3.3399 -2.6897 -2.6897 1.2252 1.2252 2.0169 2.0169 3.0904 3.0904 3.8566 3.8566 4.3275 4.3275 5.5366 5.5366 5.7783 5.7783 5.8794 5.8794 6.0969 6.0969 6.2130 6.2130 6.6483 6.6483 7.1566 7.1566 7.3452 7.3452 7.9346 7.9346 8.4639 8.4639 8.5735 8.5735 10.1635 10.1635 11.9403 11.9403 12.0075 12.0075 12.3163 12.3163 12.4553 12.4553 13.5692 13.5692 13.6762 13.6762 14.5727 14.5727 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 0.1188 ( 7148 PWs) bands (ev): -8.7136 -8.7136 -8.7125 -8.7125 -8.6892 -8.6892 -8.6839 -8.6839 -8.6709 -8.6709 -8.6687 -8.6687 -8.6586 -8.6586 -8.6526 -8.6526 -6.3288 -6.3288 -6.3191 -6.3191 -6.1945 -6.1945 -6.1891 -6.1891 -6.1586 -6.1586 -6.1521 -6.1521 -6.1372 -6.1372 -6.1280 -6.1280 -6.1124 -6.1124 -6.1066 -6.1066 -6.0591 -6.0591 -6.0409 -6.0409 -4.8773 -4.8773 -4.7014 -4.7014 -3.1519 -3.1519 -2.8334 -2.8334 1.3431 1.3431 1.6902 1.6902 3.4739 3.4739 3.7807 3.7807 4.5460 4.5460 5.1970 5.1970 5.6594 5.6594 5.8382 5.8382 6.3085 6.3085 6.3700 6.3700 6.7838 6.7838 7.0213 7.0213 7.2594 7.2594 7.4316 7.4316 8.5071 8.5071 8.5611 8.5611 10.9532 10.9532 11.7899 11.7899 11.8989 11.8989 11.9683 11.9683 13.0570 13.0570 13.5225 13.5225 14.1076 14.1076 14.2550 14.2550 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 0.1874-0.0000 ( 7126 PWs) bands (ev): -8.7122 -8.7122 -8.7062 -8.7062 -8.6940 -8.6940 -8.6826 -8.6826 -8.6713 -8.6713 -8.6669 -8.6669 -8.6596 -8.6596 -8.6487 -8.6487 -6.3177 -6.3177 -6.3013 -6.3013 -6.2152 -6.2152 -6.1927 -6.1927 -6.1629 -6.1629 -6.1445 -6.1445 -6.1395 -6.1395 -6.1177 -6.1177 -6.1120 -6.1120 -6.1037 -6.1037 -6.0756 -6.0756 -6.0433 -6.0433 -4.7206 -4.7206 -4.3692 -4.3692 -3.3230 -3.3230 -2.7979 -2.7979 0.7513 0.7513 1.8168 1.8168 2.3510 2.3510 3.2251 3.2251 4.3386 4.3386 5.8284 5.8284 5.9933 5.9933 6.2687 6.2687 6.6277 6.6277 6.7422 6.7422 6.8243 6.8243 7.2176 7.2176 7.7800 7.7800 8.0734 8.0734 8.4112 8.4112 8.5441 8.5441 10.2217 10.2217 11.1898 11.1898 11.8840 11.8840 12.0821 12.0821 12.3186 12.3186 12.8413 12.8413 13.5307 13.5307 13.8546 13.8546 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 0.1874 0.1188 ( 7133 PWs) bands (ev): -8.7112 -8.7112 -8.7085 -8.7085 -8.6907 -8.6907 -8.6853 -8.6853 -8.6699 -8.6699 -8.6679 -8.6679 -8.6567 -8.6567 -8.6513 -8.6513 -6.3140 -6.3140 -6.3058 -6.3058 -6.2095 -6.2095 -6.1985 -6.1985 -6.1582 -6.1582 -6.1496 -6.1496 -6.1344 -6.1344 -6.1242 -6.1242 -6.1109 -6.1109 -6.1078 -6.1078 -6.0639 -6.0639 -6.0490 -6.0490 -4.6531 -4.6531 -4.4841 -4.4841 -3.1644 -3.1644 -2.9085 -2.9085 0.9078 0.9078 1.3568 1.3568 2.7379 2.7379 3.0943 3.0943 4.7408 4.7408 5.5997 5.5997 5.9170 5.9170 6.1024 6.1024 6.6172 6.6172 6.8205 6.8205 6.9404 6.9404 7.1259 7.1259 7.7168 7.7168 8.0222 8.0222 8.2668 8.2668 8.4729 8.4729 10.7349 10.7349 11.2321 11.2321 11.9751 11.9751 12.0718 12.0718 12.4792 12.4792 12.9065 12.9065 13.3601 13.3601 13.8326 13.8326 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 0.3748-0.0000 ( 7166 PWs) bands (ev): -8.7065 -8.7065 -8.6996 -8.6996 -8.6969 -8.6969 -8.6884 -8.6884 -8.6679 -8.6679 -8.6661 -8.6661 -8.6542 -8.6542 -8.6493 -8.6493 -6.2789 -6.2789 -6.2755 -6.2755 -6.2434 -6.2434 -6.2268 -6.2268 -6.1599 -6.1599 -6.1519 -6.1519 -6.1292 -6.1292 -6.1164 -6.1164 -6.1059 -6.1059 -6.1017 -6.1017 -6.0699 -6.0699 -6.0588 -6.0588 -4.1310 -4.1310 -3.8223 -3.8223 -3.5154 -3.5154 -3.2013 -3.2013 0.3954 0.3954 1.0424 1.0424 1.7008 1.7008 2.2600 2.2600 5.0103 5.0103 6.0040 6.0040 6.4934 6.4934 6.7103 6.7103 6.9431 6.9431 7.1258 7.1258 7.3604 7.3604 7.5351 7.5351 7.7149 7.7149 8.4463 8.4463 8.5614 8.5614 8.8039 8.8039 10.1205 10.1205 10.6818 10.6818 11.1068 11.1068 11.5295 11.5295 11.7281 11.7281 12.0793 12.0793 12.4847 12.4847 13.0394 13.0394 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 0.3748 0.1188 ( 7167 PWs) bands (ev): -8.7056 -8.7056 -8.7029 -8.7029 -8.6931 -8.6931 -8.6896 -8.6896 -8.6673 -8.6673 -8.6664 -8.6664 -8.6532 -8.6532 -8.6507 -8.6507 -6.2774 -6.2774 -6.2757 -6.2757 -6.2404 -6.2404 -6.2320 -6.2320 -6.1563 -6.1563 -6.1517 -6.1517 -6.1292 -6.1292 -6.1225 -6.1225 -6.1035 -6.1035 -6.1016 -6.1016 -6.0668 -6.0668 -6.0612 -6.0612 -4.0773 -4.0773 -3.9366 -3.9366 -3.4007 -3.4007 -3.2575 -3.2575 0.5438 0.5438 0.8723 0.8723 1.7938 1.7938 2.0812 2.0812 5.4505 5.4505 6.2319 6.2319 6.5137 6.5137 6.5527 6.5527 6.7369 6.7369 6.9877 6.9877 7.1505 7.1505 7.2498 7.2498 7.9897 7.9897 8.2380 8.2380 8.7205 8.7205 8.7772 8.7772 10.2588 10.2588 10.6206 10.6206 11.1547 11.1547 11.5178 11.5178 11.9275 11.9275 12.1937 12.1937 12.6980 12.6980 13.1206 13.1206 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 = 0.1667-0.0000-0.0000 ( 7133 PWs) bands (ev): -8.7236 -8.7236 -8.7010 -8.7010 -8.6965 -8.6965 -8.6790 -8.6790 -8.6705 -8.6705 -8.6650 -8.6650 -8.6567 -8.6567 -8.6523 -8.6523 -6.3390 -6.3390 -6.3036 -6.3036 -6.2260 -6.2260 -6.1786 -6.1786 -6.1655 -6.1655 -6.1474 -6.1474 -6.1398 -6.1398 -6.1267 -6.1267 -6.1080 -6.1080 -6.0889 -6.0889 -6.0778 -6.0778 -6.0491 -6.0491 -4.7168 -4.7168 -4.3708 -4.3708 -3.2187 -3.2187 -2.6378 -2.6378 0.9232 0.9232 1.5373 1.5373 2.8526 2.8526 2.9823 2.9823 4.3074 4.3074 5.6533 5.6533 5.8396 5.8396 6.0719 6.0719 6.2213 6.2213 6.3913 6.3913 7.0089 7.0089 7.2268 7.2268 7.4300 7.4300 8.2371 8.2371 8.4417 8.4417 8.4726 8.4726 10.3266 10.3266 11.6754 11.6754 12.0126 12.0126 12.3219 12.3219 12.7273 12.7273 12.7615 12.7615 13.5380 13.5380 14.0373 14.0374 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 = 0.1667-0.0000 0.1188 ( 7128 PWs) bands (ev): -8.7234 -8.7234 -8.7030 -8.7030 -8.6947 -8.6947 -8.6783 -8.6783 -8.6693 -8.6693 -8.6659 -8.6659 -8.6577 -8.6577 -8.6522 -8.6522 -6.3372 -6.3372 -6.3060 -6.3060 -6.2256 -6.2256 -6.1848 -6.1848 -6.1566 -6.1566 -6.1478 -6.1478 -6.1373 -6.1373 -6.1277 -6.1277 -6.1082 -6.1082 -6.0993 -6.0993 -6.0656 -6.0656 -6.0534 -6.0534 -4.6508 -4.6508 -4.4838 -4.4838 -3.0470 -3.0470 -2.7627 -2.7627 1.0253 1.0253 1.3113 1.3113 2.9602 2.9602 2.9960 2.9960 4.6184 4.6184 5.3413 5.3413 5.7759 5.7759 5.9314 5.9314 6.4802 6.4802 6.5730 6.5730 7.0002 7.0002 7.1433 7.1433 7.3536 7.3536 7.7153 7.7153 8.4992 8.4992 8.5209 8.5209 10.9692 10.9692 11.6819 11.6819 12.0178 12.0178 12.3308 12.3308 12.6730 12.6730 12.9121 12.9121 13.3262 13.3262 13.8701 13.8701 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 = 0.1667 0.1874-0.0000 ( 7144 PWs) bands (ev): -8.7229 -8.7229 -8.7008 -8.7008 -8.6967 -8.6967 -8.6795 -8.6795 -8.6700 -8.6700 -8.6663 -8.6663 -8.6568 -8.6568 -8.6497 -8.6497 -6.3385 -6.3385 -6.2905 -6.2905 -6.2497 -6.2497 -6.1863 -6.1863 -6.1726 -6.1726 -6.1425 -6.1425 -6.1361 -6.1361 -6.1235 -6.1235 -6.1057 -6.1057 -6.0889 -6.0889 -6.0774 -6.0774 -6.0547 -6.0547 -4.4893 -4.4893 -4.1595 -4.1595 -3.1898 -3.1898 -2.7202 -2.7202 0.6682 0.6682 1.5761 1.5761 2.2532 2.2532 2.8107 2.8107 4.4546 4.4546 5.0368 5.0368 5.3474 5.3474 6.0979 6.0979 6.3884 6.3884 6.9816 6.9816 7.1579 7.1579 7.2273 7.2273 8.0077 8.0077 8.1801 8.1801 8.4578 8.4578 8.5491 8.5491 10.4369 10.4369 11.4207 11.4207 11.6002 11.6002 11.9608 11.9608 12.3787 12.3787 12.7473 12.7473 13.3943 13.3943 13.6139 13.6139 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 = 0.1667 0.1874 0.1188 ( 7139 PWs) bands (ev): -8.7229 -8.7229 -8.7018 -8.7018 -8.6958 -8.6958 -8.6796 -8.6796 -8.6691 -8.6691 -8.6664 -8.6664 -8.6564 -8.6564 -8.6508 -8.6508 -6.3368 -6.3368 -6.2924 -6.2924 -6.2493 -6.2493 -6.1936 -6.1936 -6.1614 -6.1614 -6.1472 -6.1472 -6.1325 -6.1325 -6.1252 -6.1252 -6.1047 -6.1047 -6.0962 -6.0962 -6.0684 -6.0684 -6.0582 -6.0582 -4.4263 -4.4263 -4.2669 -4.2669 -3.0461 -3.0461 -2.8175 -2.8175 0.8160 0.8160 1.2220 1.2220 2.4924 2.4924 2.7255 2.7255 4.7523 4.7523 5.0797 5.0797 5.4492 5.4492 5.8622 5.8622 6.2780 6.2780 6.6249 6.6249 7.2387 7.2387 7.3352 7.3352 8.0049 8.0049 8.1267 8.1267 8.3987 8.3987 8.5345 8.5345 10.8770 10.8770 11.2626 11.2626 11.8808 11.8808 12.1147 12.1147 12.3134 12.3134 12.7658 12.7658 13.3425 13.3425 13.5989 13.5989 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 = 0.1667 0.3748-0.0000 ( 7159 PWs) bands (ev): -8.7196 -8.7196 -8.7097 -8.7097 -8.6898 -8.6898 -8.6812 -8.6812 -8.6693 -8.6693 -8.6676 -8.6676 -8.6569 -8.6569 -8.6465 -8.6465 -6.3326 -6.3326 -6.2928 -6.2928 -6.2589 -6.2589 -6.2098 -6.2098 -6.1821 -6.1821 -6.1480 -6.1480 -6.1256 -6.1256 -6.1126 -6.1126 -6.1042 -6.1042 -6.0824 -6.0824 -6.0727 -6.0727 -6.0628 -6.0628 -3.9130 -3.9130 -3.6314 -3.6314 -3.3423 -3.3423 -3.0615 -3.0615 0.5081 0.5081 1.1478 1.1478 1.7067 1.7067 2.2112 2.2112 4.9764 4.9764 5.2473 5.2473 5.4574 5.4574 5.8261 5.8261 6.1779 6.1779 6.5506 6.5506 7.2258 7.2258 7.5717 7.5717 8.0223 8.0223 8.2612 8.2612 8.3194 8.3194 8.4903 8.4903 10.4159 10.4159 11.0722 11.0722 11.3854 11.3854 11.8194 11.8194 12.3533 12.3533 12.7874 12.7874 13.0832 13.0832 13.6577 13.6578 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 = 0.1667 0.3748 0.1188 ( 7152 PWs) bands (ev): -8.7192 -8.7192 -8.7102 -8.7102 -8.6892 -8.6892 -8.6827 -8.6827 -8.6689 -8.6689 -8.6670 -8.6670 -8.6544 -8.6544 -8.6489 -8.6489 -6.3286 -6.3286 -6.2972 -6.2972 -6.2564 -6.2564 -6.2196 -6.2196 -6.1694 -6.1694 -6.1538 -6.1538 -6.1220 -6.1220 -6.1156 -6.1156 -6.0994 -6.0994 -6.0887 -6.0887 -6.0690 -6.0690 -6.0645 -6.0645 -3.8640 -3.8640 -3.7338 -3.7338 -3.2406 -3.2406 -3.1117 -3.1117 0.6506 0.6506 0.9700 0.9700 1.8095 1.8095 2.0634 2.0634 5.0722 5.0722 5.3148 5.3148 5.6514 5.6514 5.8718 5.8718 6.1021 6.1021 6.7500 6.7500 6.9006 6.9006 7.3830 7.3830 7.9417 7.9417 8.1269 8.1269 8.3227 8.3227 8.4198 8.4198 10.8527 10.8527 11.3002 11.3002 11.5197 11.5197 11.8180 11.8180 12.3572 12.3572 12.6337 12.6337 13.0431 13.0431 13.4336 13.4336 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 = 0.3333-0.0000-0.0000 ( 7152 PWs) bands (ev): -8.7209 -8.7209 -8.7028 -8.7028 -8.6960 -8.6960 -8.6837 -8.6837 -8.6712 -8.6712 -8.6584 -8.6584 -8.6554 -8.6554 -8.6498 -8.6498 -6.3218 -6.3218 -6.2996 -6.2996 -6.2612 -6.2612 -6.2157 -6.2157 -6.1657 -6.1657 -6.1485 -6.1485 -6.1339 -6.1339 -6.1209 -6.1209 -6.0927 -6.0927 -6.0767 -6.0767 -6.0706 -6.0706 -6.0646 -6.0646 -4.0942 -4.0942 -3.8186 -3.8186 -3.0072 -3.0072 -2.7011 -2.7011 0.3616 0.3616 0.8750 0.8750 1.5268 1.5268 1.9648 1.9648 4.7536 4.7536 5.9198 5.9198 6.1677 6.1677 6.5203 6.5203 6.6037 6.6037 6.6229 6.6229 7.1638 7.1638 7.3876 7.3876 7.7493 7.7493 8.1572 8.1572 8.3064 8.3064 8.6676 8.6676 10.2029 10.2029 11.0030 11.0030 11.3365 11.3365 11.7167 11.7167 12.3516 12.3516 12.4081 12.4081 12.9935 12.9935 13.1776 13.1776 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 = 0.3333-0.0000 0.1188 ( 7148 PWs) bands (ev): -8.7195 -8.7195 -8.7057 -8.7057 -8.6944 -8.6944 -8.6854 -8.6854 -8.6683 -8.6683 -8.6591 -8.6591 -8.6548 -8.6548 -8.6508 -8.6508 -6.3191 -6.3191 -6.3012 -6.3012 -6.2596 -6.2596 -6.2239 -6.2239 -6.1582 -6.1582 -6.1485 -6.1485 -6.1316 -6.1316 -6.1221 -6.1221 -6.0916 -6.0916 -6.0837 -6.0837 -6.0672 -6.0672 -6.0648 -6.0648 -4.0409 -4.0409 -3.9079 -3.9079 -2.9074 -2.9074 -2.7590 -2.7590 0.4596 0.4596 0.7111 0.7111 1.6340 1.6340 1.8558 1.8558 5.1042 5.1042 5.8260 5.8260 6.0631 6.0631 6.2341 6.2341 6.7901 6.7901 6.9533 6.9533 7.1386 7.1386 7.2272 7.2272 7.6212 7.6212 7.8855 7.8855 8.3354 8.3354 8.5291 8.5291 10.5224 10.5224 11.0704 11.0704 11.5580 11.5580 11.8921 11.8921 12.2444 12.2444 12.6296 12.6296 12.9692 12.9692 13.2611 13.2611 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 = 0.3333 0.1874-0.0000 ( 7125 PWs) bands (ev): -8.7232 -8.7232 -8.7061 -8.7061 -8.6976 -8.6976 -8.6861 -8.6861 -8.6715 -8.6715 -8.6613 -8.6613 -8.6566 -8.6566 -8.6471 -8.6471 -6.3353 -6.3353 -6.3021 -6.3021 -6.2903 -6.2903 -6.2354 -6.2354 -6.1613 -6.1613 -6.1527 -6.1527 -6.1334 -6.1334 -6.1199 -6.1199 -6.0906 -6.0906 -6.0790 -6.0790 -6.0614 -6.0614 -6.0579 -6.0579 -3.8795 -3.8795 -3.6238 -3.6238 -2.9437 -2.9437 -2.6887 -2.6887 0.4540 0.4540 1.0776 1.0776 1.5912 1.5912 1.8821 1.8821 4.6552 4.6552 5.0563 5.0563 5.2125 5.2125 5.7641 5.7641 6.3492 6.3492 6.8407 6.8407 6.9458 6.9458 7.3600 7.3600 7.4600 7.4600 8.0290 8.0290 8.1070 8.1070 8.3363 8.3363 10.4012 10.4012 11.3688 11.3688 11.5563 11.5563 12.0162 12.0162 12.8625 12.8625 13.0610 13.0610 13.5040 13.5040 13.6351 13.6352 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 = 0.3333 0.1874 0.1188 ( 7147 PWs) bands (ev): -8.7224 -8.7224 -8.7079 -8.7079 -8.6963 -8.6963 -8.6877 -8.6877 -8.6696 -8.6696 -8.6621 -8.6621 -8.6544 -8.6544 -8.6492 -8.6492 -6.3338 -6.3338 -6.3037 -6.3037 -6.2855 -6.2855 -6.2441 -6.2441 -6.1563 -6.1563 -6.1519 -6.1519 -6.1327 -6.1327 -6.1240 -6.1240 -6.0864 -6.0864 -6.0780 -6.0780 -6.0634 -6.0634 -6.0595 -6.0595 -3.8295 -3.8295 -3.7061 -3.7061 -2.8600 -2.8600 -2.7369 -2.7369 0.5771 0.5771 0.8777 0.8777 1.6776 1.6776 1.8197 1.8197 4.7492 4.7492 4.9834 4.9834 5.5736 5.5736 5.7645 5.7645 6.2232 6.2232 6.5879 6.5879 7.0768 7.0768 7.2770 7.2770 7.4893 7.4893 7.6118 7.6118 8.1951 8.1951 8.3615 8.3615 10.9958 10.9958 11.4898 11.4898 11.6730 11.6730 11.9243 11.9243 12.6783 12.6783 12.9905 12.9905 13.2808 13.2809 13.5518 13.5518 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 = 0.3333 0.3748-0.0000 ( 7127 PWs) bands (ev): -8.7258 -8.7258 -8.7164 -8.7164 -8.6967 -8.6967 -8.6924 -8.6924 -8.6718 -8.6718 -8.6634 -8.6634 -8.6576 -8.6576 -8.6447 -8.6447 -6.3531 -6.3531 -6.3350 -6.3350 -6.3024 -6.3024 -6.2693 -6.2693 -6.1645 -6.1645 -6.1564 -6.1564 -6.1309 -6.1309 -6.1155 -6.1155 -6.0877 -6.0877 -6.0757 -6.0757 -6.0483 -6.0483 -6.0460 -6.0460 -3.3765 -3.3765 -3.1786 -3.1786 -2.9712 -2.9712 -2.8011 -2.8011 0.7420 0.7420 1.2777 1.2777 1.5218 1.5218 1.8050 1.8050 4.1303 4.1303 4.6676 4.6676 4.7475 4.7475 5.3624 5.3624 5.4961 5.4961 6.2432 6.2432 6.2769 6.2769 6.8365 6.8365 7.0898 7.0898 7.3462 7.3462 7.8710 7.8710 8.0527 8.0527 10.7213 10.7213 11.9089 11.9089 12.6604 12.6604 12.7868 12.7868 13.3040 13.3040 13.8346 13.8346 14.0631 14.0631 14.4738 14.4740 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 = 0.3333 0.3748 0.1188 ( 7145 PWs) bands (ev): -8.7248 -8.7248 -8.7174 -8.7174 -8.6967 -8.6967 -8.6932 -8.6932 -8.6700 -8.6700 -8.6652 -8.6652 -8.6540 -8.6540 -8.6475 -8.6475 -6.3511 -6.3511 -6.3361 -6.3361 -6.2973 -6.2973 -6.2770 -6.2770 -6.1615 -6.1615 -6.1573 -6.1573 -6.1309 -6.1309 -6.1234 -6.1234 -6.0774 -6.0774 -6.0694 -6.0694 -6.0526 -6.0526 -6.0509 -6.0509 -3.3404 -3.3404 -3.2481 -3.2481 -2.9088 -2.9088 -2.8308 -2.8308 0.8532 0.8532 1.1074 1.1074 1.6144 1.6144 1.7425 1.7425 4.2348 4.2348 4.5825 4.5825 4.7781 4.7781 5.2211 5.2211 5.7068 5.7068 6.1773 6.1773 6.3255 6.3255 6.7646 6.7646 7.0975 7.0975 7.4613 7.4613 7.7094 7.7094 7.9753 7.9753 11.2641 11.2641 11.8958 11.8958 12.5080 12.5080 12.7706 12.7706 13.0947 13.0947 13.3633 13.3633 13.9044 13.9044 14.1214 14.1214 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 0.0000 0.0000 ( 7136 PWs) bands (ev): -8.7095 -8.7095 -8.7095 -8.7095 -8.6934 -8.6934 -8.6934 -8.6934 -8.6654 -8.6654 -8.6654 -8.6654 -8.6501 -8.6501 -8.6501 -8.6501 -6.2988 -6.2988 -6.2988 -6.2988 -6.2652 -6.2652 -6.2652 -6.2652 -6.1512 -6.1512 -6.1512 -6.1512 -6.1294 -6.1294 -6.1294 -6.1294 -6.0774 -6.0774 -6.0774 -6.0774 -6.0646 -6.0646 -6.0646 -6.0646 -3.2772 -3.2772 -3.2772 -3.2772 -3.1960 -3.1960 -3.1960 -3.1960 0.4638 0.4638 0.4638 0.4638 1.0576 1.0576 1.0576 1.0576 5.5559 5.5559 5.5559 5.5559 6.5877 6.5877 6.5877 6.5877 6.8365 6.8365 6.8365 6.8365 7.3666 7.3666 7.3666 7.3666 7.9764 7.9764 7.9764 7.9764 8.2253 8.2253 8.2253 8.2253 10.7084 10.7084 10.7084 10.7084 11.0707 11.0707 11.0707 11.0707 12.1247 12.1247 12.1247 12.1247 12.6581 12.6581 12.6581 12.6581 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 0.0000 0.1188 ( 7146 PWs) bands (ev): -8.7064 -8.7064 -8.7064 -8.7064 -8.6986 -8.6986 -8.6986 -8.6986 -8.6604 -8.6604 -8.6604 -8.6604 -8.6530 -8.6530 -8.6530 -8.6530 -6.2926 -6.2926 -6.2926 -6.2926 -6.2732 -6.2732 -6.2732 -6.2732 -6.1465 -6.1465 -6.1465 -6.1465 -6.1315 -6.1315 -6.1315 -6.1315 -6.0750 -6.0750 -6.0750 -6.0750 -6.0678 -6.0678 -6.0678 -6.0678 -3.2582 -3.2582 -3.2582 -3.2582 -3.2172 -3.2172 -3.2172 -3.2172 0.5979 0.5979 0.5979 0.5979 0.8929 0.8929 0.8929 0.8929 5.8647 5.8647 5.8647 5.8647 6.4161 6.4161 6.4161 6.4161 6.8920 6.8920 6.8920 6.8920 7.1467 7.1467 7.1467 7.1467 7.9777 7.9777 7.9777 7.9777 8.1136 8.1136 8.1136 8.1136 10.9447 10.9447 10.9447 10.9447 11.1659 11.1659 11.1659 11.1659 12.2775 12.2775 12.2775 12.2775 12.5788 12.5788 12.5788 12.5788 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 0.1874 0.0000 ( 7156 PWs) bands (ev): -8.7142 -8.7142 -8.7111 -8.7111 -8.6999 -8.6999 -8.6960 -8.6960 -8.6685 -8.6685 -8.6648 -8.6648 -8.6516 -8.6516 -8.6489 -8.6489 -6.3163 -6.3163 -6.3126 -6.3126 -6.3037 -6.3037 -6.2755 -6.2755 -6.1532 -6.1532 -6.1494 -6.1494 -6.1413 -6.1413 -6.1224 -6.1224 -6.0782 -6.0782 -6.0766 -6.0766 -6.0556 -6.0556 -6.0501 -6.0501 -3.1334 -3.1334 -3.1255 -3.1255 -3.0606 -3.0606 -3.0552 -3.0552 0.6575 0.6575 0.6659 0.6659 1.1596 1.1596 1.1599 1.1599 5.1186 5.1186 5.2730 5.2730 5.6514 5.6514 5.7310 5.7310 6.2051 6.2051 6.2720 6.2720 6.8099 6.8099 7.0070 7.0070 7.2948 7.2948 7.4807 7.4807 8.1885 8.1885 8.2676 8.2676 10.4135 10.4135 10.8477 10.8477 12.1074 12.1074 12.1311 12.1311 13.1203 13.1203 13.1648 13.1648 13.6164 13.6164 13.6844 13.6844 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 0.1874 0.1188 ( 7138 PWs) bands (ev): -8.7128 -8.7128 -8.7083 -8.7083 -8.7026 -8.7026 -8.7001 -8.7001 -8.6650 -8.6650 -8.6618 -8.6618 -8.6533 -8.6533 -8.6510 -8.6510 -6.3139 -6.3139 -6.3062 -6.3062 -6.3043 -6.3043 -6.2857 -6.2857 -6.1481 -6.1481 -6.1474 -6.1474 -6.1432 -6.1432 -6.1296 -6.1296 -6.0707 -6.0707 -6.0703 -6.0703 -6.0598 -6.0598 -6.0559 -6.0559 -3.1164 -3.1164 -3.1103 -3.1103 -3.0791 -3.0791 -3.0719 -3.0719 0.7724 0.7724 0.7785 0.7785 1.0229 1.0229 1.0246 1.0246 5.2542 5.2542 5.3788 5.3788 5.5914 5.5914 5.6502 5.6502 6.3301 6.3301 6.3787 6.3787 6.7816 6.7816 6.8419 6.8419 7.4491 7.4491 7.4946 7.4946 7.8815 7.8815 7.9419 7.9419 10.9901 10.9901 11.3799 11.3799 11.8884 11.8884 12.0498 12.0498 12.9037 12.9037 13.0653 13.0653 13.2882 13.2882 13.3851 13.3851 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 0.3748 0.0000 ( 7138 PWs) bands (ev): -8.7195 -8.7195 -8.7172 -8.7172 -8.7073 -8.7073 -8.7053 -8.7053 -8.6690 -8.6690 -8.6665 -8.6665 -8.6511 -8.6511 -8.6492 -8.6492 -6.3427 -6.3427 -6.3415 -6.3415 -6.3306 -6.3306 -6.3149 -6.3149 -6.1617 -6.1617 -6.1609 -6.1609 -6.1275 -6.1275 -6.1217 -6.1217 -6.0746 -6.0746 -6.0744 -6.0744 -6.0366 -6.0366 -6.0346 -6.0346 -2.8706 -2.8706 -2.8647 -2.8647 -2.8266 -2.8266 -2.8247 -2.8247 1.0827 1.0827 1.0918 1.0918 1.2975 1.2975 1.2990 1.2990 4.2621 4.2621 4.3193 4.3193 4.9704 4.9704 4.9723 4.9723 5.4397 5.4397 5.5140 5.5140 6.0808 6.0808 6.1066 6.1066 6.8611 6.8611 6.9280 6.9280 7.7623 7.7623 7.7992 7.7992 11.5219 11.5219 11.8512 11.8512 12.5087 12.5087 12.6920 12.6920 13.9169 13.9169 13.9613 13.9613 14.3896 14.3896 14.4274 14.4274 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 0.3748 0.1188 ( 7148 PWs) bands (ev): -8.7192 -8.7192 -8.7158 -8.7158 -8.7081 -8.7081 -8.7071 -8.7071 -8.6671 -8.6671 -8.6649 -8.6649 -8.6522 -8.6522 -8.6506 -8.6506 -6.3420 -6.3420 -6.3369 -6.3369 -6.3312 -6.3312 -6.3200 -6.3200 -6.1593 -6.1593 -6.1573 -6.1573 -6.1348 -6.1348 -6.1313 -6.1313 -6.0620 -6.0620 -6.0618 -6.0618 -6.0433 -6.0433 -6.0420 -6.0420 -2.8646 -2.8646 -2.8605 -2.8605 -2.8327 -2.8327 -2.8290 -2.8290 1.1315 1.1315 1.1382 1.1382 1.2409 1.2409 1.2410 1.2410 4.4260 4.4260 4.4788 4.4788 4.8602 4.8602 4.8832 4.8832 5.4159 5.4159 5.4541 5.4541 5.8351 5.8351 5.8521 5.8521 7.2582 7.2582 7.2636 7.2636 7.6948 7.6948 7.7206 7.7206 11.6785 11.6785 11.8987 11.8987 12.3347 12.3347 12.3521 12.3521 13.8378 13.8378 13.8521 13.8521 14.0326 14.0326 14.1631 14.1631 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 9.4915 ev ! total energy = -623.96465415 Ry Harris-Foulkes estimate = -623.96465415 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.14745803 Ry hartree contribution = 127.42086510 Ry xc contribution = -149.95417396 Ry ewald contribution = -450.28388726 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PbS.save init_run : 2.73s CPU 2.82s WALL ( 1 calls) electrons : 70.46s CPU 74.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.97s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.06s CPU 60.71s WALL ( 10 calls) sum_band : 9.24s CPU 9.38s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 1.13s CPU 1.15s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.25s WALL ( 504 calls) cegterg : 56.13s CPU 56.64s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.21s WALL ( 240 calls) addusdens : 0.54s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 33.45s CPU 33.89s WALL ( 879 calls) s_psi : 5.73s CPU 5.70s WALL ( 879 calls) g_psi : 0.09s CPU 0.09s WALL ( 615 calls) cdiaghg : 11.05s CPU 11.18s WALL ( 831 calls) cegterg:over : 2.57s CPU 2.53s WALL ( 615 calls) cegterg:upda : 1.90s CPU 1.89s WALL ( 615 calls) cegterg:last : 0.84s CPU 0.84s WALL ( 240 calls) cdiaghg:chol : 0.69s CPU 0.66s WALL ( 831 calls) cdiaghg:inve : 0.49s CPU 0.50s WALL ( 831 calls) cdiaghg:para : 0.77s CPU 0.85s WALL ( 1662 calls) Called by h_psi: h_psi:vloc : 24.74s CPU 25.18s WALL ( 879 calls) h_psi:vnl : 8.54s CPU 8.57s WALL ( 879 calls) add_vuspsi : 4.68s CPU 4.66s WALL ( 879 calls) General routines calbec : 5.30s CPU 5.40s WALL ( 1119 calls) fft : 0.04s CPU 0.07s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 27.83s CPU 28.22s WALL ( 289636 calls) interpolate : 0.02s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 10.60s CPU 10.85s WALL ( 290020 calls) PWSCF : 1m17.56s CPU 1m23.38s WALL This run was terminated on: 21: 6: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=