Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:16:24 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 156 58 17 7928 1837 297 Max 157 59 18 7932 1857 302 Sum 5617 2119 633 285489 66481 10777 bravais-lattice index = 14 lattice parameter (alat) = 14.6614 a.u. unit-cell volume = 1875.7885 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 14.661383 celldm(2)= 1.000000 celldm(3)= 0.785722 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.652820 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.652820 0.757513 0.000000 ) a(3) = ( 0.000000 0.000000 0.785722 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.861793 -0.000000 ) b(2) = ( 0.000000 1.320109 -0.000000 ) b(3) = ( 0.000000 0.000000 1.272715 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.3928609 ) 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 ) ( 0.3928609 ) 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 0.3181787), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6363575), wk = 0.0156250 k( 4) = ( 0.0000000 0.3300273 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3300273 0.3181787), wk = 0.0625000 k( 6) = ( 0.0000000 0.3300273 -0.6363575), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6600545 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6600545 0.3181787), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6600545 -0.6363575), wk = 0.0156250 k( 10) = ( 0.2500000 0.2154484 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2154484 0.3181787), wk = 0.0625000 k( 12) = ( 0.2500000 0.2154484 -0.6363575), wk = 0.0312500 k( 13) = ( 0.2500000 0.5454756 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5454756 0.3181787), wk = 0.0625000 k( 15) = ( 0.2500000 0.5454756 -0.6363575), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4446062 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4446062 0.3181787), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4446062 -0.6363575), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1145789 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1145789 0.3181787), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1145789 -0.6363575), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4308967 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4308967 0.3181787), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4308967 -0.6363575), wk = 0.0156250 k( 25) = ( -0.5000000 -0.1008695 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.1008695 0.3181787), wk = 0.0625000 k( 27) = ( -0.5000000 -0.1008695 -0.6363575), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0909513 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0909513 0.3181787), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0909513 -0.6363575), 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: 285489 G-vectors FFT dimensions: ( 100, 100, 80) Smooth grid: 66481 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 480, 92) NL pseudopotentials 0.95 Mb ( 240, 260) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.06 Mb ( 7932) G-vector shells 0.03 Mb ( 3925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 480, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.73 Mb ( 260, 2, 92) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 75.92341, renormalised to 76.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 79.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 5.0 total cpu time spent up to now is 35.2 secs total energy = -447.53049926 Ry Harris-Foulkes estimate = -447.71279330 Ry estimated scf accuracy < 0.31399948 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 4.3 total cpu time spent up to now is 49.3 secs total energy = -447.56318349 Ry Harris-Foulkes estimate = -447.65234828 Ry estimated scf accuracy < 0.14767329 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 62.2 secs total energy = -447.56838911 Ry Harris-Foulkes estimate = -447.64171384 Ry estimated scf accuracy < 0.25152696 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 2.1 total cpu time spent up to now is 73.5 secs total energy = -447.61341651 Ry Harris-Foulkes estimate = -447.61708641 Ry estimated scf accuracy < 0.01328304 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 5.8 total cpu time spent up to now is 87.1 secs total energy = -447.61482636 Ry Harris-Foulkes estimate = -447.61510558 Ry estimated scf accuracy < 0.00132427 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 8.7 total cpu time spent up to now is 102.4 secs total energy = -447.61485884 Ry Harris-Foulkes estimate = -447.61494061 Ry estimated scf accuracy < 0.00028361 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.3 total cpu time spent up to now is 113.6 secs total energy = -447.61489690 Ry Harris-Foulkes estimate = -447.61490057 Ry estimated scf accuracy < 0.00000966 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 127.8 secs total energy = -447.61490062 Ry Harris-Foulkes estimate = -447.61490140 Ry estimated scf accuracy < 0.00000187 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 2.4 total cpu time spent up to now is 139.6 secs total energy = -447.61490105 Ry Harris-Foulkes estimate = -447.61490108 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.3 total cpu time spent up to now is 151.4 secs total energy = -447.61490106 Ry Harris-Foulkes estimate = -447.61490107 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-11, avg # of iterations = 2.1 total cpu time spent up to now is 161.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8265 PWs) bands (ev): -24.7547 -24.7547 -24.7379 -24.7379 -24.3545 -24.3545 -24.3508 -24.3508 -8.4857 -8.4857 -8.4344 -8.4344 -8.2512 -8.2512 -8.2405 -8.2405 -8.2073 -8.2073 -8.1374 -8.1374 -8.0369 -8.0369 -8.0368 -8.0368 -7.8397 -7.8397 -7.7996 -7.7996 -7.7968 -7.7968 -7.7892 -7.7892 -6.6926 -6.6926 -5.7010 -5.7010 -3.0183 -3.0183 -2.5361 -2.5361 0.6499 0.6499 1.1138 1.1138 1.5921 1.5921 2.2409 2.2409 2.6302 2.6302 2.7863 2.7863 3.0107 3.0107 3.6716 3.6716 3.7848 3.7848 3.8796 3.8796 4.0180 4.0180 4.1477 4.1477 4.5763 4.5763 5.0226 5.0226 5.3928 5.3928 5.4693 5.4693 5.6505 5.6505 6.6549 6.6549 7.4329 7.4329 7.7216 7.7216 7.8390 7.8390 8.2425 8.2425 8.8670 8.8670 9.5618 9.5618 10.2880 10.2880 10.3314 10.3315 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 0.0000 0.0000 0.0000 0.0000 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 0.3182 ( 8313 PWs) bands (ev): -24.7523 -24.7523 -24.7404 -24.7404 -24.3540 -24.3540 -24.3513 -24.3513 -8.4842 -8.4842 -8.4480 -8.4480 -8.2516 -8.2516 -8.2395 -8.2395 -8.1961 -8.1961 -8.1561 -8.1561 -8.0441 -8.0441 -8.0310 -8.0310 -7.8472 -7.8472 -7.8183 -7.8183 -7.7992 -7.7992 -7.7872 -7.7872 -6.5211 -6.5211 -5.8253 -5.8253 -2.9625 -2.9625 -2.6246 -2.6246 0.8913 0.8913 1.2603 1.2603 1.7850 1.7850 2.3088 2.3088 2.5143 2.5143 2.7453 2.7453 2.8605 2.8605 3.1323 3.1323 3.3825 3.3825 3.8141 3.8141 4.2073 4.2073 4.2910 4.2910 4.6328 4.6328 4.8069 4.8069 5.2804 5.2804 5.6499 5.6499 5.8067 5.8067 5.9927 5.9927 8.0445 8.0445 8.2603 8.2603 8.4404 8.4404 8.6083 8.6083 8.9931 8.9931 9.6100 9.6100 9.6609 9.6609 10.3990 10.3990 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6364 ( 8332 PWs) bands (ev): -24.7463 -24.7463 -24.7463 -24.7463 -24.3527 -24.3527 -24.3527 -24.3527 -8.4718 -8.4718 -8.4718 -8.4718 -8.2432 -8.2432 -8.2432 -8.2432 -8.1836 -8.1836 -8.1836 -8.1836 -8.0374 -8.0374 -8.0374 -8.0374 -7.8456 -7.8456 -7.8456 -7.8456 -7.7905 -7.7905 -7.7905 -7.7905 -6.1523 -6.1523 -6.1523 -6.1523 -2.8095 -2.8095 -2.8095 -2.8095 1.3970 1.3970 1.3970 1.3970 2.0836 2.0836 2.0836 2.0836 2.3946 2.3946 2.3946 2.3946 2.7605 2.7605 2.7605 2.7605 3.5636 3.5636 3.5636 3.5636 4.2388 4.2388 4.2388 4.2388 4.7310 4.7310 4.7310 4.7310 5.2087 5.2087 5.2087 5.2087 6.0258 6.0258 6.0258 6.0258 8.3976 8.3976 8.3976 8.3976 9.0159 9.0159 9.0159 9.0159 9.7845 9.7845 9.7845 9.7845 10.2678 10.2678 10.2678 10.2679 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 0.0000 0.0000 0.0000 0.0000 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 0.3300-0.0000 ( 8323 PWs) bands (ev): -24.7544 -24.7544 -24.7378 -24.7378 -24.3544 -24.3544 -24.3517 -24.3517 -8.4848 -8.4848 -8.4349 -8.4349 -8.2590 -8.2590 -8.2404 -8.2404 -8.1838 -8.1838 -8.1348 -8.1348 -8.0701 -8.0701 -8.0242 -8.0242 -7.8451 -7.8451 -7.8220 -7.8220 -7.7918 -7.7918 -7.7828 -7.7828 -6.6330 -6.6330 -5.7007 -5.7007 -3.0951 -3.0951 -2.6813 -2.6813 0.7866 0.7866 1.1252 1.1252 1.7655 1.7655 2.2244 2.2244 2.5305 2.5305 3.0135 3.0135 3.2338 3.2338 3.6443 3.6443 3.7907 3.7907 3.8545 3.8545 4.0300 4.0300 4.1700 4.1700 4.5888 4.5888 5.0534 5.0534 5.2697 5.2697 5.4382 5.4382 5.5983 5.5983 6.6953 6.6953 7.6905 7.6905 7.7419 7.7419 7.7796 7.7796 7.9907 7.9907 8.6916 8.6916 9.1725 9.1726 9.3986 9.3986 10.2626 10.2626 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 0.0000 0.0000 0.0000 0.0000 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 0.3300 0.3182 ( 8318 PWs) bands (ev): -24.7519 -24.7519 -24.7402 -24.7402 -24.3540 -24.3540 -24.3520 -24.3520 -8.4831 -8.4831 -8.4468 -8.4468 -8.2604 -8.2604 -8.2324 -8.2324 -8.1785 -8.1785 -8.1494 -8.1494 -8.0720 -8.0720 -8.0267 -8.0267 -7.8542 -7.8542 -7.8343 -7.8343 -7.7970 -7.7970 -7.7768 -7.7768 -6.4789 -6.4789 -5.8223 -5.8223 -3.0362 -3.0362 -2.7431 -2.7431 1.0049 1.0049 1.2902 1.2902 1.9193 1.9193 2.3030 2.3030 2.5578 2.5578 2.8033 2.8033 2.9622 2.9622 3.1533 3.1533 3.3964 3.3964 3.7974 3.7974 4.2026 4.2026 4.4229 4.4229 4.6144 4.6144 4.8567 4.8567 5.3569 5.3569 5.6002 5.6002 5.7829 5.7829 5.9798 5.9798 7.6945 7.6945 7.9306 7.9306 8.2773 8.2773 8.7170 8.7170 8.9203 8.9203 9.3432 9.3432 9.7337 9.7337 10.0468 10.0468 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 0.0000 0.0000 0.0000 0.0000 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 0.3300-0.6364 ( 8324 PWs) bands (ev): -24.7460 -24.7460 -24.7460 -24.7460 -24.3530 -24.3530 -24.3530 -24.3530 -8.4759 -8.4759 -8.4642 -8.4642 -8.2551 -8.2551 -8.2294 -8.2294 -8.1813 -8.1813 -8.1592 -8.1592 -8.0724 -8.0724 -8.0303 -8.0303 -7.8629 -7.8629 -7.8438 -7.8438 -7.7986 -7.7986 -7.7738 -7.7738 -6.1360 -6.1360 -6.1360 -6.1360 -2.8929 -2.8929 -2.8897 -2.8897 1.4454 1.4454 1.4600 1.4600 2.1681 2.1681 2.2078 2.2078 2.4230 2.4230 2.4865 2.4865 2.6892 2.6892 2.8520 2.8520 3.5185 3.5185 3.5397 3.5397 4.2179 4.2179 4.2211 4.2211 4.9023 4.9023 4.9179 4.9179 5.2707 5.2707 5.3453 5.3453 5.8527 5.8527 5.9500 5.9500 7.8421 7.8421 7.9151 7.9151 8.8919 8.8919 8.9468 8.9468 9.6411 9.6411 9.6593 9.6593 9.9624 9.9624 10.0098 10.0098 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6601 0.0000 ( 8316 PWs) bands (ev): -24.7540 -24.7540 -24.7376 -24.7376 -24.3535 -24.3535 -24.3532 -24.3532 -8.4827 -8.4827 -8.4380 -8.4380 -8.2591 -8.2591 -8.2426 -8.2426 -8.1802 -8.1802 -8.1314 -8.1314 -8.0550 -8.0550 -8.0492 -8.0492 -7.8410 -7.8410 -7.8395 -7.8395 -7.7889 -7.7889 -7.7783 -7.7783 -6.5785 -6.5785 -5.7018 -5.7018 -3.1686 -3.1686 -2.8109 -2.8109 0.8812 0.8812 1.1417 1.1417 1.9634 1.9634 2.2087 2.2087 2.5218 2.5218 3.0743 3.0743 3.4326 3.4326 3.6529 3.6529 3.8338 3.8338 4.0066 4.0066 4.0069 4.0069 4.1892 4.1892 4.6065 4.6065 5.0914 5.0914 5.1370 5.1370 5.2577 5.2577 5.9444 5.9444 6.7123 6.7123 7.0292 7.0292 7.2775 7.2775 7.6509 7.6509 8.1999 8.1999 8.4762 8.4762 9.2407 9.2407 9.8007 9.8007 9.9978 9.9978 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6601 0.3182 ( 8318 PWs) bands (ev): -24.7515 -24.7515 -24.7400 -24.7400 -24.3534 -24.3534 -24.3532 -24.3532 -8.4807 -8.4807 -8.4488 -8.4488 -8.2601 -8.2601 -8.2315 -8.2315 -8.1758 -8.1758 -8.1442 -8.1442 -8.0595 -8.0595 -8.0510 -8.0510 -7.8533 -7.8533 -7.8465 -7.8465 -7.7900 -7.7900 -7.7755 -7.7755 -6.4402 -6.4402 -5.8209 -5.8209 -3.1064 -3.1064 -2.8507 -2.8507 1.0902 1.0902 1.3164 1.3164 2.0841 2.0841 2.2704 2.2704 2.5910 2.5910 2.8358 2.8358 3.0618 3.0618 3.2288 3.2288 3.4137 3.4137 3.7773 3.7773 4.1856 4.1856 4.5616 4.5616 4.6920 4.6920 4.9295 4.9295 5.3958 5.3958 5.5998 5.5998 5.8404 5.8404 6.0602 6.0602 7.2476 7.2476 7.3193 7.3193 7.6709 7.6709 8.8464 8.8464 8.9575 8.9575 9.1993 9.1993 9.2871 9.2871 10.2599 10.2599 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6601-0.6364 ( 8296 PWs) bands (ev): -24.7457 -24.7457 -24.7457 -24.7457 -24.3533 -24.3533 -24.3533 -24.3533 -8.4693 -8.4693 -8.4693 -8.4693 -8.2418 -8.2418 -8.2418 -8.2418 -8.1625 -8.1625 -8.1625 -8.1625 -8.0593 -8.0593 -8.0593 -8.0593 -7.8585 -7.8585 -7.8585 -7.8585 -7.7817 -7.7817 -7.7817 -7.7817 -6.1218 -6.1218 -6.1218 -6.1218 -2.9675 -2.9675 -2.9675 -2.9675 1.4967 1.4967 1.4967 1.4967 2.2767 2.2767 2.2767 2.2767 2.5030 2.5030 2.5030 2.5030 2.8172 2.8172 2.8172 2.8172 3.4806 3.4806 3.4806 3.4806 4.2029 4.2029 4.2029 4.2029 5.1793 5.1793 5.1793 5.1793 5.4060 5.4060 5.4060 5.4060 5.9007 5.9007 5.9007 5.9007 7.2578 7.2578 7.2578 7.2578 8.2190 8.2190 8.2190 8.2190 9.5838 9.5838 9.5838 9.5838 10.1235 10.1235 10.1235 10.1235 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 0.0000 0.0000 0.0000 0.0000 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 0.2154-0.0000 ( 8323 PWs) bands (ev): -24.7544 -24.7544 -24.7378 -24.7378 -24.3544 -24.3544 -24.3517 -24.3517 -8.4848 -8.4848 -8.4349 -8.4349 -8.2590 -8.2590 -8.2404 -8.2404 -8.1838 -8.1838 -8.1348 -8.1348 -8.0701 -8.0701 -8.0242 -8.0242 -7.8451 -7.8451 -7.8220 -7.8220 -7.7918 -7.7918 -7.7828 -7.7828 -6.6330 -6.6330 -5.7007 -5.7007 -3.0951 -3.0951 -2.6813 -2.6813 0.7866 0.7866 1.1252 1.1252 1.7655 1.7655 2.2244 2.2244 2.5305 2.5305 3.0135 3.0135 3.2338 3.2338 3.6443 3.6443 3.7907 3.7907 3.8545 3.8545 4.0300 4.0300 4.1700 4.1700 4.5888 4.5888 5.0534 5.0534 5.2697 5.2697 5.4382 5.4382 5.5983 5.5983 6.6953 6.6953 7.6905 7.6905 7.7419 7.7419 7.7796 7.7796 7.9907 7.9907 8.6916 8.6916 9.1725 9.1725 9.3986 9.3986 10.2626 10.2626 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 0.0000 0.0000 0.0000 0.0000 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 0.2154 0.3182 ( 8318 PWs) bands (ev): -24.7519 -24.7519 -24.7402 -24.7402 -24.3540 -24.3540 -24.3520 -24.3520 -8.4831 -8.4831 -8.4468 -8.4468 -8.2604 -8.2604 -8.2324 -8.2324 -8.1785 -8.1785 -8.1494 -8.1494 -8.0720 -8.0720 -8.0267 -8.0267 -7.8542 -7.8542 -7.8343 -7.8343 -7.7970 -7.7970 -7.7768 -7.7768 -6.4789 -6.4789 -5.8223 -5.8223 -3.0362 -3.0362 -2.7431 -2.7431 1.0049 1.0049 1.2902 1.2902 1.9193 1.9193 2.3030 2.3030 2.5578 2.5578 2.8033 2.8033 2.9622 2.9622 3.1533 3.1533 3.3964 3.3964 3.7974 3.7974 4.2026 4.2026 4.4229 4.4229 4.6144 4.6144 4.8567 4.8567 5.3569 5.3569 5.6002 5.6002 5.7830 5.7830 5.9798 5.9798 7.6945 7.6945 7.9306 7.9306 8.2773 8.2773 8.7170 8.7170 8.9203 8.9203 9.3432 9.3432 9.7337 9.7337 10.0468 10.0468 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 0.0000 0.0000 0.0000 0.0000 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 0.2154-0.6364 ( 8324 PWs) bands (ev): -24.7460 -24.7460 -24.7460 -24.7460 -24.3530 -24.3530 -24.3530 -24.3530 -8.4759 -8.4759 -8.4642 -8.4642 -8.2551 -8.2551 -8.2294 -8.2294 -8.1813 -8.1813 -8.1592 -8.1592 -8.0724 -8.0724 -8.0303 -8.0303 -7.8629 -7.8629 -7.8438 -7.8438 -7.7986 -7.7986 -7.7738 -7.7738 -6.1360 -6.1360 -6.1360 -6.1360 -2.8929 -2.8929 -2.8897 -2.8897 1.4454 1.4454 1.4600 1.4600 2.1681 2.1681 2.2078 2.2078 2.4230 2.4230 2.4865 2.4865 2.6892 2.6892 2.8520 2.8520 3.5185 3.5185 3.5397 3.5397 4.2179 4.2179 4.2211 4.2211 4.9023 4.9023 4.9179 4.9179 5.2707 5.2707 5.3453 5.3453 5.8527 5.8527 5.9500 5.9500 7.8421 7.8421 7.9151 7.9151 8.8919 8.8919 8.9468 8.9468 9.6411 9.6411 9.6593 9.6593 9.9624 9.9624 10.0098 10.0098 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 0.0000 0.0000 0.0000 0.0000 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 0.5455-0.0000 ( 8328 PWs) bands (ev): -24.7540 -24.7540 -24.7376 -24.7376 -24.3535 -24.3535 -24.3533 -24.3533 -8.4828 -8.4828 -8.4379 -8.4379 -8.2609 -8.2609 -8.2404 -8.2404 -8.1804 -8.1804 -8.1314 -8.1314 -8.0561 -8.0561 -8.0483 -8.0483 -7.8403 -7.8403 -7.8401 -7.8401 -7.7903 -7.7903 -7.7771 -7.7771 -6.5786 -6.5786 -5.7018 -5.7018 -3.1684 -3.1684 -2.8113 -2.8113 0.8825 0.8825 1.1421 1.1421 1.9637 1.9637 2.2075 2.2075 2.5196 2.5196 3.0557 3.0557 3.4506 3.4506 3.6605 3.6605 3.8361 3.8361 3.9969 3.9969 4.0289 4.0289 4.1835 4.1835 4.6037 4.6037 5.0897 5.0897 5.1243 5.1243 5.2430 5.2430 5.9400 5.9400 6.7214 6.7214 7.0209 7.0209 7.3158 7.3158 7.6702 7.6702 8.1789 8.1789 8.7625 8.7625 8.8426 8.8426 9.5250 9.5250 10.0878 10.0878 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 0.0000 0.0000 0.0000 0.0000 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 0.5455 0.3182 ( 8308 PWs) bands (ev): -24.7515 -24.7515 -24.7400 -24.7400 -24.3534 -24.3534 -24.3532 -24.3532 -8.4809 -8.4809 -8.4488 -8.4488 -8.2615 -8.2615 -8.2289 -8.2289 -8.1766 -8.1766 -8.1448 -8.1448 -8.0564 -8.0564 -8.0538 -8.0538 -7.8535 -7.8535 -7.8462 -7.8462 -7.7904 -7.7904 -7.7753 -7.7753 -6.4402 -6.4402 -5.8209 -5.8209 -3.1063 -3.1063 -2.8508 -2.8508 1.0900 1.0900 1.3146 1.3146 2.0851 2.0851 2.2742 2.2742 2.6033 2.6033 2.8354 2.8354 3.0553 3.0553 3.2167 3.2167 3.4096 3.4096 3.7626 3.7626 4.1999 4.1999 4.5712 4.5712 4.6888 4.6888 4.9288 4.9288 5.4105 5.4105 5.6193 5.6193 5.8377 5.8377 6.0571 6.0571 7.2080 7.2080 7.3250 7.3250 7.5895 7.5895 8.6360 8.6360 9.0653 9.0653 9.5680 9.5680 9.8816 9.8816 9.9199 9.9199 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 0.0000 0.0000 0.0000 0.0000 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 0.5455-0.6364 ( 8286 PWs) bands (ev): -24.7457 -24.7457 -24.7457 -24.7457 -24.3533 -24.3533 -24.3533 -24.3533 -8.4716 -8.4716 -8.4672 -8.4672 -8.2520 -8.2520 -8.2275 -8.2275 -8.1753 -8.1753 -8.1536 -8.1536 -8.0607 -8.0607 -8.0580 -8.0580 -7.8603 -7.8603 -7.8568 -7.8568 -7.7830 -7.7830 -7.7805 -7.7805 -6.1220 -6.1220 -6.1217 -6.1217 -2.9682 -2.9682 -2.9667 -2.9667 1.4914 1.4914 1.5031 1.5031 2.2733 2.2733 2.2746 2.2746 2.4914 2.4914 2.5166 2.5166 2.8099 2.8099 2.8206 2.8206 3.4506 3.4506 3.5229 3.5229 4.1619 4.1619 4.2451 4.2451 5.1944 5.1944 5.1975 5.1975 5.3915 5.3915 5.4735 5.4735 5.7742 5.7742 5.8514 5.8514 7.2863 7.2863 7.3257 7.3257 8.3646 8.3646 8.3742 8.3742 9.1067 9.1067 9.1289 9.1289 10.5329 10.5329 10.5361 10.5361 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4446 0.0000 ( 8310 PWs) bands (ev): -24.7541 -24.7541 -24.7380 -24.7380 -24.3542 -24.3542 -24.3519 -24.3519 -8.4856 -8.4856 -8.4372 -8.4372 -8.2690 -8.2690 -8.2377 -8.2377 -8.1750 -8.1750 -8.1453 -8.1453 -8.0741 -8.0741 -8.0176 -8.0176 -7.8454 -7.8454 -7.8238 -7.8238 -7.7996 -7.7996 -7.7800 -7.7800 -6.5810 -6.5810 -5.7355 -5.7355 -3.0952 -3.0952 -2.6754 -2.6754 0.8595 0.8595 1.1361 1.1361 1.7618 1.7618 2.2306 2.2306 2.5089 2.5089 3.0143 3.0143 3.1761 3.1761 3.6114 3.6114 3.7123 3.7123 3.7863 3.7863 4.0329 4.0329 4.1104 4.1104 4.6026 4.6026 5.0496 5.0496 5.1314 5.1314 5.2523 5.2523 5.5344 5.5344 6.7373 6.7373 7.8439 7.8439 8.0098 8.0098 8.0979 8.0979 8.3561 8.3561 8.9800 8.9800 9.6802 9.6802 9.9410 9.9410 10.2352 10.2357 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4446 0.3182 ( 8312 PWs) bands (ev): -24.7518 -24.7518 -24.7403 -24.7403 -24.3538 -24.3538 -24.3522 -24.3522 -8.4850 -8.4850 -8.4487 -8.4487 -8.2782 -8.2782 -8.2252 -8.2252 -8.1753 -8.1753 -8.1524 -8.1524 -8.0701 -8.0701 -8.0237 -8.0237 -7.8575 -7.8575 -7.8300 -7.8300 -7.8001 -7.8001 -7.7762 -7.7762 -6.4421 -6.4421 -5.8419 -5.8419 -3.0357 -3.0357 -2.7377 -2.7377 1.0288 1.0288 1.2485 1.2485 1.9127 1.9127 2.3038 2.3038 2.5488 2.5488 2.7749 2.7749 2.9345 2.9345 3.1300 3.1300 3.3795 3.3795 3.8035 3.8035 4.1757 4.1757 4.4376 4.4376 4.6345 4.6345 4.8714 4.8714 5.3055 5.3055 5.6330 5.6330 5.7835 5.7835 6.0404 6.0404 7.6147 7.6147 7.8758 7.8758 8.4431 8.4431 8.5592 8.5592 9.0679 9.0679 9.5503 9.5503 9.9749 9.9749 10.1218 10.1218 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4446-0.6364 ( 8326 PWs) bands (ev): -24.7460 -24.7460 -24.7460 -24.7460 -24.3530 -24.3530 -24.3530 -24.3530 -8.4810 -8.4810 -8.4644 -8.4644 -8.2778 -8.2778 -8.2292 -8.2292 -8.1623 -8.1623 -8.1603 -8.1603 -8.0704 -8.0704 -8.0306 -8.0306 -7.8634 -7.8634 -7.8415 -7.8415 -7.7997 -7.7997 -7.7725 -7.7725 -6.1269 -6.1269 -6.1266 -6.1266 -2.8888 -2.8888 -2.8873 -2.8873 1.3376 1.3376 1.3565 1.3565 2.1911 2.1911 2.2476 2.2476 2.4468 2.4468 2.5009 2.5009 2.6660 2.6660 2.8441 2.8441 3.5200 3.5200 3.5758 3.5758 4.1747 4.1747 4.2659 4.2659 4.9230 4.9230 4.9471 4.9471 5.4742 5.4742 5.4870 5.4870 5.9752 5.9752 6.0050 6.0050 7.5757 7.5757 7.5988 7.5988 8.4526 8.4526 8.5203 8.5203 9.2008 9.2008 9.2269 9.2269 10.3987 10.3987 10.4291 10.4291 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1146-0.0000 ( 8325 PWs) bands (ev): -24.7546 -24.7546 -24.7382 -24.7382 -24.3545 -24.3545 -24.3510 -24.3510 -8.4853 -8.4853 -8.4365 -8.4365 -8.2497 -8.2497 -8.2418 -8.2418 -8.2071 -8.2071 -8.1434 -8.1434 -8.0443 -8.0443 -8.0310 -8.0310 -7.8380 -7.8380 -7.8176 -7.8176 -7.7952 -7.7952 -7.7879 -7.7879 -6.6362 -6.6362 -5.7331 -5.7331 -3.0197 -3.0197 -2.5335 -2.5335 0.7290 0.7290 1.1182 1.1182 1.5784 1.5784 2.2528 2.2528 2.6354 2.6354 2.6953 2.6953 3.0942 3.0942 3.5873 3.5873 3.6819 3.6819 3.7815 3.7815 4.0175 4.0175 4.0995 4.0995 4.5918 4.5918 5.0173 5.0173 5.2550 5.2550 5.4280 5.4280 5.4600 5.4600 6.7055 6.7055 7.7096 7.7096 8.1349 8.1349 8.2879 8.2879 8.4372 8.4372 9.1895 9.1895 9.7429 9.7429 10.2387 10.2387 10.4863 10.4863 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1146 0.3182 ( 8316 PWs) bands (ev): -24.7522 -24.7522 -24.7405 -24.7405 -24.3539 -24.3539 -24.3514 -24.3514 -8.4843 -8.4843 -8.4498 -8.4498 -8.2657 -8.2657 -8.2318 -8.2318 -8.1986 -8.1986 -8.1532 -8.1532 -8.0446 -8.0446 -8.0321 -8.0321 -7.8516 -7.8516 -7.8184 -7.8184 -7.8017 -7.8017 -7.7848 -7.7848 -6.4813 -6.4813 -5.8425 -5.8425 -2.9630 -2.9630 -2.6220 -2.6220 0.9131 0.9131 1.2277 1.2277 1.7698 1.7698 2.3156 2.3156 2.4882 2.4882 2.7454 2.7454 2.8236 2.8236 3.0907 3.0907 3.3848 3.3848 3.8279 3.8279 4.1691 4.1691 4.3113 4.3113 4.6340 4.6340 4.8180 4.8180 5.2549 5.2549 5.6721 5.6721 5.8796 5.8796 6.0050 6.0050 7.8929 7.8929 8.1193 8.1193 8.4862 8.4862 8.6714 8.6714 9.4154 9.4154 9.8424 9.8424 10.0836 10.0836 10.4264 10.4264 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1146-0.6364 ( 8324 PWs) bands (ev): -24.7463 -24.7463 -24.7463 -24.7463 -24.3527 -24.3527 -24.3527 -24.3527 -8.4734 -8.4734 -8.4734 -8.4734 -8.2557 -8.2557 -8.2557 -8.2557 -8.1717 -8.1717 -8.1717 -8.1717 -8.0400 -8.0400 -8.0400 -8.0400 -7.8471 -7.8471 -7.8471 -7.8471 -7.7887 -7.7887 -7.7887 -7.7887 -6.1408 -6.1408 -6.1408 -6.1408 -2.8080 -2.8080 -2.8080 -2.8080 1.2913 1.2913 1.2913 1.2913 2.1111 2.1111 2.1111 2.1111 2.4149 2.4149 2.4149 2.4149 2.7547 2.7547 2.7547 2.7547 3.5813 3.5813 3.5813 3.5813 4.2265 4.2265 4.2265 4.2265 4.7627 4.7627 4.7627 4.7627 5.3641 5.3641 5.3641 5.3641 6.1115 6.1115 6.1115 6.1115 8.0686 8.0686 8.0686 8.0686 8.4598 8.4598 8.4598 8.4598 9.8212 9.8212 9.8212 9.8212 10.5225 10.5226 10.5228 10.5231 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4309 0.0000 ( 8316 PWs) bands (ev): -24.7540 -24.7540 -24.7376 -24.7376 -24.3535 -24.3535 -24.3532 -24.3532 -8.4827 -8.4827 -8.4380 -8.4380 -8.2591 -8.2591 -8.2426 -8.2426 -8.1802 -8.1802 -8.1314 -8.1314 -8.0550 -8.0550 -8.0492 -8.0492 -7.8410 -7.8410 -7.8395 -7.8395 -7.7889 -7.7889 -7.7783 -7.7783 -6.5785 -6.5785 -5.7018 -5.7018 -3.1686 -3.1686 -2.8109 -2.8109 0.8812 0.8812 1.1417 1.1417 1.9634 1.9634 2.2087 2.2087 2.5218 2.5218 3.0743 3.0743 3.4326 3.4326 3.6529 3.6529 3.8338 3.8338 4.0066 4.0066 4.0069 4.0069 4.1892 4.1892 4.6065 4.6065 5.0914 5.0914 5.1370 5.1370 5.2577 5.2577 5.9444 5.9444 6.7123 6.7123 7.0292 7.0292 7.2776 7.2776 7.6509 7.6509 8.1999 8.1999 8.4762 8.4762 9.2406 9.2406 9.8007 9.8008 9.9978 9.9978 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4309 0.3182 ( 8318 PWs) bands (ev): -24.7515 -24.7515 -24.7400 -24.7400 -24.3534 -24.3534 -24.3532 -24.3532 -8.4807 -8.4807 -8.4488 -8.4488 -8.2601 -8.2601 -8.2315 -8.2315 -8.1758 -8.1758 -8.1442 -8.1442 -8.0595 -8.0595 -8.0510 -8.0510 -7.8533 -7.8533 -7.8465 -7.8465 -7.7900 -7.7900 -7.7755 -7.7755 -6.4402 -6.4402 -5.8209 -5.8209 -3.1064 -3.1064 -2.8507 -2.8507 1.0902 1.0902 1.3164 1.3164 2.0841 2.0841 2.2704 2.2704 2.5910 2.5910 2.8358 2.8358 3.0618 3.0618 3.2288 3.2288 3.4137 3.4137 3.7773 3.7773 4.1856 4.1856 4.5616 4.5616 4.6920 4.6920 4.9295 4.9295 5.3958 5.3958 5.5998 5.5998 5.8404 5.8404 6.0602 6.0602 7.2476 7.2476 7.3193 7.3193 7.6709 7.6709 8.8464 8.8464 8.9575 8.9575 9.1993 9.1993 9.2871 9.2871 10.2599 10.2599 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4309-0.6364 ( 8296 PWs) bands (ev): -24.7457 -24.7457 -24.7457 -24.7457 -24.3533 -24.3533 -24.3533 -24.3533 -8.4693 -8.4693 -8.4693 -8.4693 -8.2418 -8.2418 -8.2418 -8.2418 -8.1625 -8.1625 -8.1625 -8.1625 -8.0593 -8.0593 -8.0593 -8.0593 -7.8585 -7.8585 -7.8585 -7.8585 -7.7817 -7.7817 -7.7817 -7.7817 -6.1218 -6.1218 -6.1218 -6.1218 -2.9675 -2.9675 -2.9675 -2.9675 1.4967 1.4967 1.4967 1.4967 2.2767 2.2767 2.2767 2.2767 2.5030 2.5030 2.5030 2.5030 2.8172 2.8172 2.8172 2.8172 3.4806 3.4806 3.4806 3.4806 4.2029 4.2029 4.2029 4.2029 5.1793 5.1793 5.1793 5.1793 5.4060 5.4060 5.4060 5.4060 5.9007 5.9007 5.9007 5.9007 7.2578 7.2578 7.2578 7.2578 8.2190 8.2190 8.2190 8.2190 9.5838 9.5838 9.5838 9.5838 10.1235 10.1235 10.1235 10.1235 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1009 0.0000 ( 8310 PWs) bands (ev): -24.7541 -24.7541 -24.7380 -24.7380 -24.3542 -24.3542 -24.3519 -24.3519 -8.4856 -8.4856 -8.4372 -8.4372 -8.2690 -8.2690 -8.2377 -8.2377 -8.1750 -8.1750 -8.1453 -8.1453 -8.0741 -8.0741 -8.0176 -8.0176 -7.8454 -7.8454 -7.8238 -7.8238 -7.7996 -7.7996 -7.7800 -7.7800 -6.5810 -6.5810 -5.7355 -5.7355 -3.0952 -3.0952 -2.6754 -2.6754 0.8595 0.8595 1.1361 1.1361 1.7618 1.7618 2.2306 2.2306 2.5089 2.5089 3.0143 3.0143 3.1761 3.1761 3.6114 3.6114 3.7123 3.7123 3.7863 3.7863 4.0329 4.0329 4.1104 4.1104 4.6026 4.6026 5.0496 5.0496 5.1314 5.1314 5.2523 5.2523 5.5344 5.5344 6.7373 6.7373 7.8439 7.8439 8.0098 8.0098 8.0979 8.0979 8.3561 8.3561 8.9800 8.9800 9.6802 9.6802 9.9410 9.9410 10.2350 10.2350 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1009 0.3182 ( 8312 PWs) bands (ev): -24.7518 -24.7518 -24.7403 -24.7403 -24.3538 -24.3538 -24.3522 -24.3522 -8.4850 -8.4850 -8.4487 -8.4487 -8.2782 -8.2782 -8.2252 -8.2252 -8.1753 -8.1753 -8.1524 -8.1524 -8.0701 -8.0701 -8.0237 -8.0237 -7.8575 -7.8575 -7.8300 -7.8300 -7.8001 -7.8001 -7.7762 -7.7762 -6.4421 -6.4421 -5.8419 -5.8419 -3.0357 -3.0357 -2.7377 -2.7377 1.0288 1.0288 1.2485 1.2485 1.9127 1.9127 2.3038 2.3038 2.5488 2.5488 2.7749 2.7749 2.9345 2.9345 3.1300 3.1300 3.3795 3.3795 3.8035 3.8035 4.1757 4.1757 4.4376 4.4376 4.6345 4.6345 4.8714 4.8714 5.3055 5.3055 5.6330 5.6330 5.7835 5.7835 6.0404 6.0404 7.6147 7.6147 7.8758 7.8758 8.4431 8.4431 8.5592 8.5592 9.0679 9.0679 9.5503 9.5503 9.9749 9.9749 10.1218 10.1218 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1009-0.6364 ( 8326 PWs) bands (ev): -24.7460 -24.7460 -24.7460 -24.7460 -24.3530 -24.3530 -24.3530 -24.3530 -8.4810 -8.4810 -8.4644 -8.4644 -8.2778 -8.2778 -8.2292 -8.2292 -8.1623 -8.1623 -8.1603 -8.1603 -8.0704 -8.0704 -8.0306 -8.0306 -7.8634 -7.8634 -7.8415 -7.8415 -7.7997 -7.7997 -7.7725 -7.7725 -6.1269 -6.1269 -6.1266 -6.1266 -2.8888 -2.8888 -2.8873 -2.8873 1.3376 1.3376 1.3565 1.3565 2.1911 2.1911 2.2476 2.2476 2.4468 2.4468 2.5009 2.5009 2.6660 2.6660 2.8441 2.8441 3.5200 3.5200 3.5758 3.5758 4.1747 4.1747 4.2659 4.2659 4.9230 4.9230 4.9471 4.9471 5.4742 5.4742 5.4870 5.4870 5.9752 5.9752 6.0050 6.0050 7.5757 7.5757 7.5988 7.5988 8.4526 8.4526 8.5203 8.5203 9.2008 9.2008 9.2269 9.2269 10.3987 10.3987 10.4291 10.4291 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0910 0.0000 ( 8348 PWs) bands (ev): -24.7544 -24.7544 -24.7384 -24.7384 -24.3544 -24.3544 -24.3511 -24.3511 -8.4848 -8.4848 -8.4386 -8.4386 -8.2484 -8.2484 -8.2408 -8.2408 -8.2098 -8.2098 -8.1481 -8.1481 -8.0514 -8.0514 -8.0267 -8.0267 -7.8361 -7.8361 -7.8329 -7.8329 -7.7952 -7.7952 -7.7855 -7.7855 -6.5776 -6.5776 -5.7686 -5.7686 -3.0211 -3.0211 -2.5310 -2.5310 0.8142 0.8142 1.1263 1.1263 1.5655 1.5655 2.2657 2.2657 2.5997 2.5997 2.6624 2.6624 3.1261 3.1261 3.4677 3.4677 3.6102 3.6102 3.7373 3.7373 4.0011 4.0011 4.0757 4.0757 4.5997 4.5997 5.0256 5.0256 5.1209 5.1209 5.2712 5.2712 5.4068 5.4068 6.7474 6.7474 8.0698 8.0698 8.5760 8.5760 8.5939 8.5939 9.0577 9.0577 9.7049 9.7049 9.8447 9.8447 10.1344 10.1346 10.3248 10.3248 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0910 0.3182 ( 8324 PWs) bands (ev): -24.7520 -24.7520 -24.7407 -24.7407 -24.3538 -24.3538 -24.3515 -24.3515 -8.4843 -8.4843 -8.4517 -8.4517 -8.2729 -8.2729 -8.2353 -8.2353 -8.1959 -8.1959 -8.1515 -8.1515 -8.0452 -8.0452 -8.0328 -8.0328 -7.8563 -7.8563 -7.8171 -7.8171 -7.8040 -7.8040 -7.7832 -7.7832 -6.4396 -6.4396 -5.8620 -5.8620 -2.9635 -2.9635 -2.6194 -2.6194 0.9675 0.9675 1.1492 1.1492 1.7559 1.7559 2.3272 2.3272 2.4979 2.4979 2.7463 2.7463 2.7810 2.7810 3.0511 3.0511 3.3667 3.3667 3.8227 3.8227 4.1501 4.1501 4.3156 4.3156 4.6669 4.6669 4.8003 4.8003 5.2403 5.2403 5.7203 5.7203 5.8470 5.8470 6.0468 6.0468 8.1388 8.1388 8.2196 8.2196 8.3118 8.3118 8.6617 8.6617 9.1246 9.1246 10.1944 10.1944 10.4317 10.4317 10.6610 10.6611 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.0910-0.6364 ( 8312 PWs) bands (ev): -24.7463 -24.7463 -24.7463 -24.7463 -24.3527 -24.3527 -24.3527 -24.3527 -8.4750 -8.4750 -8.4750 -8.4750 -8.2656 -8.2656 -8.2656 -8.2656 -8.1622 -8.1622 -8.1622 -8.1622 -8.0426 -8.0426 -8.0426 -8.0426 -7.8484 -7.8484 -7.8484 -7.8484 -7.7869 -7.7869 -7.7869 -7.7869 -6.1294 -6.1294 -6.1294 -6.1294 -2.8066 -2.8066 -2.8066 -2.8066 1.2020 1.2020 1.2020 1.2020 2.1238 2.1238 2.1238 2.1238 2.4321 2.4321 2.4321 2.4321 2.7497 2.7497 2.7497 2.7497 3.5983 3.5983 3.5983 3.5983 4.2122 4.2122 4.2122 4.2122 4.7897 4.7897 4.7897 4.7897 5.5668 5.5668 5.5668 5.5668 6.2134 6.2134 6.2134 6.2134 7.7931 7.7931 7.7931 7.7931 7.9804 7.9804 7.9804 7.9804 10.0027 10.0027 10.0027 10.0027 10.6276 10.6276 10.6276 10.6276 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 0.0000 0.0000 0.0000 0.0000 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 6.8851 ev ! total energy = -447.61490107 Ry Harris-Foulkes estimate = -447.61490107 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.78215446 Ry hartree contribution = 101.45456844 Ry xc contribution = -138.77860871 Ry ewald contribution = -279.50870624 Ry smearing contrib. (-TS) = -0.00000010 Ry convergence has been achieved in 11 iterations Writing output data file K2As2Pt.save init_run : 5.63s CPU 5.89s WALL ( 1 calls) electrons : 148.63s CPU 153.36s WALL ( 1 calls) Called by init_run: wfcinit : 4.49s CPU 4.55s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 123.01s CPU 124.21s WALL ( 12 calls) sum_band : 22.69s CPU 24.51s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.22s CPU 0.22s WALL ( 12 calls) newd : 2.64s CPU 4.43s WALL ( 12 calls) mix_rho : 0.12s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 750 calls) cegterg : 117.27s CPU 118.32s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.61s WALL ( 360 calls) addusdens : 2.15s CPU 3.81s WALL ( 12 calls) Called by *egterg: h_psi : 79.63s CPU 80.33s WALL ( 1790 calls) s_psi : 5.72s CPU 5.64s WALL ( 1790 calls) g_psi : 0.16s CPU 0.15s WALL ( 1400 calls) cdiaghg : 22.78s CPU 22.94s WALL ( 1730 calls) cegterg:over : 4.37s CPU 4.33s WALL ( 1400 calls) cegterg:upda : 3.77s CPU 3.90s WALL ( 1400 calls) cegterg:last : 1.26s CPU 1.33s WALL ( 360 calls) cdiaghg:chol : 1.37s CPU 1.35s WALL ( 1730 calls) cdiaghg:inve : 1.04s CPU 1.01s WALL ( 1730 calls) cdiaghg:para : 1.77s CPU 1.71s WALL ( 3460 calls) Called by h_psi: h_psi:vloc : 67.18s CPU 67.83s WALL ( 1790 calls) h_psi:vnl : 12.15s CPU 12.18s WALL ( 1790 calls) add_vuspsi : 6.14s CPU 6.30s WALL ( 1790 calls) General routines calbec : 8.17s CPU 8.04s WALL ( 2150 calls) fft : 0.44s CPU 0.46s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 71.09s CPU 71.81s WALL ( 416516 calls) interpolate : 0.14s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 22.27s CPU 22.73s WALL ( 416978 calls) PWSCF : 2m40.05s CPU 2m47.42s WALL This run was terminated on: 19:19:11 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=