Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:12: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 176 45 12 7992 1031 155 Max 178 46 13 7995 1048 159 Sum 12737 3265 933 575491 74827 11295 bravais-lattice index = 14 lattice parameter (alat) = 15.8206 a.u. unit-cell volume = 2110.6347 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 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)= 15.820597 celldm(2)= 1.000000 celldm(3)= 0.533021 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.533021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.876098 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2665106 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2665106 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2665106 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2665106 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2665106 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2665106 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2665106 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2665106 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3126830), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6253660), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9380490), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3126830), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6253660), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9380490), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3126830), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6253660), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9380490), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 575491 G-vectors FFT dimensions: ( 128, 128, 72) Smooth grid: 74827 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 260, 188) NL pseudopotentials 0.95 Mb ( 130, 478) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.06 Mb ( 7993) G-vector shells 0.03 Mb ( 3842) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.98 Mb ( 260, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.74 Mb ( 478, 2, 188) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 155.93431, renormalised to 156.00000 Starting wfc are 236 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 95.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 7.2 total cpu time spent up to now is 51.7 secs total energy = -1189.33888109 Ry Harris-Foulkes estimate = -1189.71122010 Ry estimated scf accuracy < 0.51475535 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 4.1 total cpu time spent up to now is 70.1 secs total energy = -1189.33393224 Ry Harris-Foulkes estimate = -1189.98344890 Ry estimated scf accuracy < 1.60706664 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 84.7 secs total energy = -1189.59776133 Ry Harris-Foulkes estimate = -1189.60177769 Ry estimated scf accuracy < 0.00835312 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.35E-06, avg # of iterations = 8.4 total cpu time spent up to now is 110.8 secs total energy = -1189.60712601 Ry Harris-Foulkes estimate = -1189.60834739 Ry estimated scf accuracy < 0.00273412 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.75E-06, avg # of iterations = 7.0 total cpu time spent up to now is 127.3 secs total energy = -1189.60745121 Ry Harris-Foulkes estimate = -1189.60757345 Ry estimated scf accuracy < 0.00032812 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.8 total cpu time spent up to now is 144.4 secs total energy = -1189.60756053 Ry Harris-Foulkes estimate = -1189.60757239 Ry estimated scf accuracy < 0.00002229 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 4.2 total cpu time spent up to now is 163.2 secs total energy = -1189.60756744 Ry Harris-Foulkes estimate = -1189.60757345 Ry estimated scf accuracy < 0.00001559 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 175.0 secs total energy = -1189.60756937 Ry Harris-Foulkes estimate = -1189.60756967 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 196.2 secs total energy = -1189.60756986 Ry Harris-Foulkes estimate = -1189.60756990 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 208.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9373 PWs) bands (ev): -15.5072 -15.5072 -15.5045 -15.5045 -2.2472 -2.2472 -2.2200 -2.2200 -0.3954 -0.3954 -0.3193 -0.3193 -0.2013 -0.2013 -0.1921 -0.1921 2.5802 2.5802 2.5949 2.5949 2.6068 2.6068 2.7084 2.7084 2.7291 2.7291 2.7431 2.7431 2.7641 2.7641 2.8190 2.8190 2.8479 2.8479 2.8566 2.8566 2.8620 2.8620 2.8693 2.8693 2.8708 2.8708 2.9094 2.9094 2.9374 2.9374 2.9459 2.9459 3.3919 3.3919 3.3970 3.3970 3.4158 3.4158 3.4332 3.4332 3.4785 3.4785 3.5430 3.5430 3.5687 3.5687 3.5938 3.5938 3.6407 3.6407 3.6623 3.6623 3.6756 3.6756 3.7148 3.7148 3.7533 3.7533 3.7817 3.7817 3.7917 3.7917 3.8022 3.8022 3.8359 3.8359 3.8371 3.8371 3.8764 3.8764 3.9346 3.9346 4.0473 4.0473 4.0475 4.0475 4.0893 4.0893 4.0915 4.0915 4.1150 4.1150 5.6316 5.6316 6.3814 6.3814 6.5115 6.5115 7.2198 7.2198 8.1640 8.1640 8.3296 8.3296 8.3400 8.3400 8.6854 8.6854 8.8252 8.8252 8.9270 8.9270 8.9698 8.9698 9.0808 9.0808 9.2834 9.2834 9.2835 9.2835 9.4022 9.4022 9.4519 9.4519 9.6590 9.6590 9.6869 9.6869 9.7641 9.7641 9.7659 9.7659 9.9721 9.9721 10.1484 10.1484 10.2243 10.2243 10.3655 10.3655 10.4017 10.4017 10.4789 10.4789 10.6265 10.6265 11.9480 11.9480 12.3757 12.3757 13.1653 13.1653 13.6710 13.6710 13.7339 13.7339 13.9792 13.9792 14.6138 14.6138 14.6860 14.6860 14.9866 14.9866 15.0152 15.0152 15.0412 15.0412 15.2694 15.2694 16.0173 16.0173 16.1613 16.1613 16.4490 16.4492 16.4883 16.5145 16.5247 16.7681 16.7695 16.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5261 0.5261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3127 ( 9309 PWs) bands (ev): -15.5031 -15.5031 -15.5008 -15.5008 -2.2568 -2.2568 -2.2349 -2.2349 -0.3764 -0.3764 -0.3143 -0.3143 -0.2576 -0.2576 -0.2538 -0.2538 2.5615 2.5615 2.6009 2.6009 2.6467 2.6467 2.7449 2.7449 2.7455 2.7455 2.7658 2.7658 2.7956 2.7956 2.8055 2.8055 2.8255 2.8255 2.8519 2.8519 2.8824 2.8824 2.8891 2.8891 2.9127 2.9127 2.9398 2.9398 2.9441 2.9441 2.9567 2.9567 3.3501 3.3501 3.3931 3.3931 3.4257 3.4257 3.4540 3.4540 3.5049 3.5049 3.5080 3.5080 3.5577 3.5577 3.5952 3.5952 3.5980 3.5980 3.6126 3.6126 3.7307 3.7307 3.7451 3.7451 3.7476 3.7476 3.7561 3.7561 3.7835 3.7835 3.8110 3.8110 3.8200 3.8200 3.8629 3.8629 3.9112 3.9112 3.9118 3.9118 3.9691 3.9691 4.0047 4.0047 4.0719 4.0719 4.1353 4.1353 4.2758 4.2758 5.8632 5.8632 6.5705 6.5705 6.6889 6.6889 7.5206 7.5206 8.1777 8.1777 8.3109 8.3109 8.3828 8.3828 8.6770 8.6770 8.7717 8.7717 8.7746 8.7746 8.9110 8.9110 8.9362 8.9362 9.2600 9.2600 9.3133 9.3133 9.3311 9.3311 9.3784 9.3784 9.6155 9.6155 9.6752 9.6752 9.7753 9.7753 9.9655 9.9655 9.9919 9.9919 10.1904 10.1904 10.2352 10.2352 10.2719 10.2719 10.4959 10.4959 10.6044 10.6044 10.6738 10.6738 11.3436 11.3436 12.0770 12.0770 12.6165 12.6165 12.6455 12.6455 13.2946 13.2946 13.4644 13.4644 14.2879 14.2879 14.4892 14.4892 14.9060 14.9060 15.1733 15.1733 15.2752 15.2752 15.3453 15.3453 15.6083 15.6083 15.8501 15.8501 15.9617 15.9617 16.4223 16.4223 17.0513 17.0514 17.1352 17.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6254 ( 9329 PWs) bands (ev): -15.4948 -15.4948 -15.4934 -15.4934 -2.2786 -2.2786 -2.2678 -2.2678 -0.3776 -0.3776 -0.3766 -0.3766 -0.3231 -0.3231 -0.2888 -0.2888 2.5535 2.5535 2.6046 2.6046 2.7218 2.7218 2.7696 2.7696 2.8025 2.8025 2.8110 2.8110 2.8204 2.8204 2.8204 2.8204 2.8551 2.8551 2.8584 2.8584 2.8856 2.8856 2.9224 2.9224 2.9404 2.9404 2.9534 2.9534 2.9599 2.9599 2.9999 2.9999 3.3418 3.3418 3.3446 3.3446 3.4428 3.4428 3.4716 3.4716 3.4999 3.4999 3.5025 3.5025 3.5620 3.5620 3.5679 3.5679 3.5971 3.5971 3.6325 3.6325 3.6671 3.6671 3.7036 3.7036 3.7195 3.7195 3.7610 3.7610 3.7738 3.7738 3.7772 3.7772 3.8007 3.8007 3.8414 3.8414 3.8431 3.8431 3.8823 3.8823 3.9822 3.9822 4.0000 4.0000 4.0397 4.0397 4.1447 4.1447 4.9731 4.9731 6.4544 6.4544 7.0800 7.0800 7.1704 7.1704 7.5719 7.5719 7.7645 7.7645 8.4441 8.4441 8.5227 8.5227 8.5387 8.5387 8.5815 8.5815 8.7459 8.7459 8.7563 8.7563 8.9564 8.9564 8.9624 8.9624 9.1715 9.1715 9.3844 9.3844 9.3865 9.3865 9.5774 9.5774 9.6441 9.6441 9.7819 9.7819 9.8556 9.8556 9.9715 9.9715 10.0437 10.0437 10.1419 10.1419 10.2195 10.2195 10.4689 10.4689 10.8463 10.8463 11.0423 11.0423 11.4477 11.4477 11.5788 11.5788 11.6245 11.6245 11.6563 11.6563 12.1035 12.1035 12.7506 12.7506 13.7563 13.7563 13.9868 13.9868 14.0725 14.0725 14.9555 14.9555 15.3778 15.3778 15.4610 15.4610 15.6414 15.6414 15.8297 15.8297 16.0991 16.0991 16.6109 16.6109 16.7723 16.7723 16.7740 16.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9380 ( 9330 PWs) bands (ev): -15.4902 -15.4902 -15.4902 -15.4902 -2.2885 -2.2885 -2.2885 -2.2885 -0.4245 -0.4245 -0.4245 -0.4245 -0.2939 -0.2939 -0.2939 -0.2939 2.5813 2.5813 2.5813 2.5813 2.7673 2.7673 2.7673 2.7673 2.7999 2.7999 2.7999 2.7999 2.8430 2.8430 2.8430 2.8430 2.8891 2.8891 2.8891 2.8891 2.9251 2.9251 2.9251 2.9251 2.9334 2.9334 2.9334 2.9334 2.9869 2.9869 2.9869 2.9869 3.3796 3.3796 3.3796 3.3796 3.4699 3.4699 3.4699 3.4699 3.4854 3.4854 3.4854 3.4854 3.5654 3.5654 3.5654 3.5654 3.6185 3.6185 3.6185 3.6185 3.6313 3.6313 3.6313 3.6313 3.7034 3.7034 3.7034 3.7034 3.7786 3.7786 3.7786 3.7786 3.8185 3.8185 3.8185 3.8185 3.8351 3.8351 3.8351 3.8351 3.9806 3.9806 3.9806 3.9806 4.0976 4.0976 4.0976 4.0976 6.1921 6.1921 6.1921 6.1921 7.1564 7.1564 7.1564 7.1564 7.5699 7.5699 7.5699 7.5699 8.3660 8.3660 8.3660 8.3660 8.4658 8.4658 8.4658 8.4658 8.8419 8.8419 8.8419 8.8419 8.9042 8.9042 8.9042 8.9042 9.3149 9.3149 9.3149 9.3149 9.6641 9.6641 9.6641 9.6641 9.8362 9.8362 9.8362 9.8362 9.9882 9.9882 9.9882 9.9882 10.1298 10.1298 10.1298 10.1298 10.4370 10.4370 10.4370 10.4370 10.5530 10.5530 10.5530 10.5530 10.6347 10.6347 10.6347 10.6347 11.6941 11.6941 11.6941 11.6941 12.6317 12.6317 12.6317 12.6317 13.2514 13.2514 13.2514 13.2514 14.2615 14.2615 14.2615 14.2615 15.5342 15.5342 15.5342 15.5342 15.8496 15.8496 15.8496 15.8496 16.0767 16.0767 16.0767 16.0767 16.9580 16.9580 16.9580 16.9580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 9378 PWs) bands (ev): -15.5065 -15.5065 -15.5052 -15.5052 -2.2409 -2.2409 -2.2273 -2.2273 -0.3793 -0.3793 -0.3415 -0.3415 -0.2000 -0.2000 -0.1955 -0.1955 2.6067 2.6067 2.6385 2.6385 2.6488 2.6488 2.6863 2.6863 2.7027 2.7027 2.7328 2.7328 2.7605 2.7605 2.7733 2.7733 2.8129 2.8129 2.8183 2.8183 2.8427 2.8427 2.8476 2.8476 2.8881 2.8881 2.9284 2.9284 2.9397 2.9397 2.9591 2.9591 3.4077 3.4077 3.4353 3.4353 3.4481 3.4481 3.4727 3.4727 3.5285 3.5285 3.5431 3.5431 3.5884 3.5884 3.5939 3.5939 3.6220 3.6220 3.6543 3.6543 3.6701 3.6701 3.6914 3.6914 3.7217 3.7217 3.7503 3.7503 3.7551 3.7551 3.7828 3.7828 3.8587 3.8587 3.8746 3.8746 3.9270 3.9270 3.9700 3.9700 4.0139 4.0139 4.0551 4.0551 4.0627 4.0627 4.0783 4.0783 4.3553 4.3553 5.0627 5.0627 6.6158 6.6158 6.9165 6.9165 7.0385 7.0385 7.7923 7.7923 8.3613 8.3613 8.4146 8.4146 8.6490 8.6490 8.6969 8.6969 8.7842 8.7842 8.8766 8.8766 9.0242 9.0242 9.1108 9.1108 9.3333 9.3333 9.3919 9.3919 9.4652 9.4652 9.5649 9.5649 9.7843 9.7843 9.7930 9.7930 9.8512 9.8512 9.9513 9.9513 10.1188 10.1188 10.1637 10.1637 10.2347 10.2347 10.3244 10.3244 11.1489 11.1489 11.6291 11.6291 12.6273 12.6273 12.6649 12.6649 12.8026 12.8026 13.2928 13.2928 13.5545 13.5545 13.7604 13.7604 13.9468 13.9468 14.2259 14.2259 14.3740 14.3740 15.0713 15.0713 15.2147 15.2147 15.4278 15.4278 15.4963 15.4963 15.6260 15.6260 16.5899 16.5899 16.6871 16.6871 16.7520 16.7520 16.9974 16.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3127 ( 9377 PWs) bands (ev): -15.5025 -15.5025 -15.5014 -15.5014 -2.2525 -2.2525 -2.2398 -2.2398 -0.3639 -0.3639 -0.3323 -0.3323 -0.2579 -0.2579 -0.2536 -0.2536 2.5986 2.5986 2.6509 2.6509 2.6788 2.6788 2.6935 2.6935 2.7283 2.7283 2.7542 2.7542 2.7647 2.7647 2.8008 2.8008 2.8232 2.8232 2.8356 2.8356 2.8598 2.8598 2.8840 2.8840 2.9000 2.9000 2.9193 2.9193 2.9431 2.9431 2.9699 2.9699 3.3691 3.3691 3.4056 3.4056 3.4444 3.4444 3.4734 3.4734 3.5059 3.5059 3.5332 3.5332 3.5680 3.5680 3.5831 3.5831 3.6007 3.6007 3.6334 3.6334 3.6771 3.6771 3.7088 3.7088 3.7401 3.7401 3.7646 3.7646 3.7901 3.7901 3.8229 3.8229 3.8431 3.8431 3.8768 3.8768 3.8934 3.8934 3.9416 3.9416 3.9881 3.9881 4.0084 4.0084 4.0509 4.0509 4.0928 4.0928 4.5591 4.5591 5.2874 5.2874 6.8174 6.8174 7.1351 7.1351 7.2920 7.2920 7.9641 7.9641 8.2460 8.2460 8.3570 8.3570 8.5625 8.5625 8.7020 8.7020 8.7577 8.7577 8.8377 8.8377 8.9530 8.9530 9.0819 9.0819 9.2634 9.2634 9.3584 9.3584 9.5193 9.5193 9.5703 9.5703 9.7112 9.7112 9.7800 9.7800 9.8883 9.8883 10.0035 10.0035 10.1018 10.1018 10.1459 10.1459 10.2538 10.2538 10.3388 10.3388 11.0780 11.0780 11.5682 11.5682 11.8637 11.8637 11.9388 11.9388 12.8633 12.8633 13.0161 13.0161 13.2842 13.2842 13.3630 13.3630 13.7528 13.7528 14.1325 14.1325 14.1611 14.1611 14.4816 14.4816 14.5690 14.5690 15.4942 15.4942 15.6724 15.6724 15.7627 15.7627 16.4253 16.4253 16.5483 16.5483 16.8645 16.8645 17.2729 17.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.6861 0.6861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6254 ( 9345 PWs) bands (ev): -15.4944 -15.4944 -15.4938 -15.4938 -2.2797 -2.2797 -2.2670 -2.2670 -0.3921 -0.3921 -0.3648 -0.3648 -0.3148 -0.3148 -0.2961 -0.2961 2.6039 2.6039 2.6566 2.6566 2.7151 2.7151 2.7488 2.7488 2.7654 2.7654 2.7789 2.7789 2.7992 2.7992 2.8207 2.8207 2.8546 2.8546 2.8670 2.8670 2.8891 2.8891 2.9166 2.9166 2.9279 2.9279 2.9383 2.9383 2.9643 2.9643 2.9762 2.9762 3.3587 3.3587 3.3875 3.3875 3.4163 3.4163 3.4587 3.4587 3.4878 3.4878 3.5154 3.5154 3.5491 3.5491 3.5850 3.5850 3.5970 3.5970 3.6271 3.6271 3.6706 3.6706 3.6802 3.6802 3.7332 3.7332 3.7577 3.7577 3.7738 3.7738 3.7919 3.7919 3.8193 3.8193 3.8622 3.8622 3.8782 3.8782 3.9435 3.9435 3.9549 3.9549 3.9742 3.9742 4.0101 4.0101 4.0950 4.0950 5.2490 5.2490 5.9195 5.9195 7.3072 7.3072 7.5561 7.5561 7.6178 7.6178 7.6882 7.6882 7.9502 7.9502 8.2793 8.2793 8.5879 8.5879 8.6676 8.6676 8.7586 8.7586 8.8609 8.8609 8.9609 8.9609 9.0252 9.0252 9.1776 9.1776 9.3346 9.3346 9.4856 9.4856 9.5796 9.5796 9.7270 9.7270 9.7979 9.7979 9.9188 9.9188 9.9544 9.9544 10.0466 10.0466 10.1193 10.1193 10.2493 10.2493 10.3488 10.3488 10.6807 10.6807 10.7357 10.7357 11.1725 11.1725 11.8307 11.8307 12.0683 12.0683 12.1520 12.1520 12.3611 12.3611 12.9712 12.9712 13.4997 13.4997 13.8185 13.8185 14.0573 14.0573 14.5966 14.5966 14.7863 14.7863 15.1321 15.1321 15.5829 15.5829 15.7756 15.7756 16.3305 16.3305 16.4245 16.4245 16.6595 16.6595 17.0322 17.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.9380 ( 9368 PWs) bands (ev): -15.4902 -15.4902 -15.4901 -15.4901 -2.2952 -2.2952 -2.2819 -2.2819 -0.4384 -0.4384 -0.4127 -0.4127 -0.2948 -0.2948 -0.2914 -0.2914 2.6271 2.6271 2.6416 2.6416 2.7361 2.7361 2.7598 2.7598 2.7694 2.7694 2.7933 2.7933 2.8295 2.8295 2.8305 2.8305 2.8818 2.8818 2.8828 2.8828 2.8954 2.8954 2.9071 2.9071 2.9416 2.9416 2.9503 2.9503 2.9726 2.9726 2.9969 2.9969 3.3787 3.3787 3.3987 3.3987 3.4158 3.4158 3.4585 3.4585 3.5073 3.5073 3.5157 3.5157 3.5431 3.5431 3.5685 3.5685 3.6135 3.6135 3.6135 3.6135 3.6331 3.6331 3.6515 3.6515 3.6848 3.6848 3.7303 3.7303 3.7610 3.7610 3.7824 3.7824 3.8237 3.8237 3.8591 3.8591 3.8740 3.8740 3.9071 3.9071 3.9581 3.9581 3.9610 3.9610 4.0444 4.0444 4.0600 4.0600 6.3602 6.3602 6.3708 6.3708 6.8253 6.8253 6.8330 6.8330 7.7087 7.7087 7.7112 7.7112 8.1854 8.1854 8.4392 8.4392 8.4722 8.4722 8.5753 8.5753 8.8598 8.8598 8.9188 8.9188 8.9790 8.9790 9.0384 9.0384 9.2664 9.2664 9.4956 9.4956 9.5017 9.5017 9.7139 9.7139 9.8230 9.8230 9.9002 9.9002 9.9383 9.9383 9.9631 9.9631 10.0314 10.0314 10.0383 10.0383 10.2724 10.2724 10.2931 10.2931 10.3633 10.3633 10.3741 10.3741 10.9897 10.9897 11.0232 11.0232 11.4590 11.4590 11.4908 11.4908 12.6114 12.6114 12.6297 12.6297 13.4970 13.4970 13.5457 13.5457 14.4732 14.4732 14.5300 14.5300 15.2408 15.2408 15.2980 15.2980 15.7444 15.7444 15.8032 15.8032 16.0353 16.0353 16.1562 16.1562 16.4538 16.4538 16.5398 16.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 9361 PWs) bands (ev): -15.5062 -15.5062 -15.5055 -15.5055 -2.2381 -2.2381 -2.2313 -2.2313 -0.3746 -0.3746 -0.3562 -0.3562 -0.1966 -0.1966 -0.1938 -0.1938 2.6039 2.6039 2.6263 2.6263 2.6441 2.6441 2.6590 2.6590 2.6721 2.6721 2.6800 2.6800 2.7933 2.7933 2.8017 2.8017 2.8191 2.8191 2.8444 2.8444 2.8717 2.8717 2.8756 2.8756 2.8968 2.8968 2.9140 2.9140 2.9454 2.9454 2.9560 2.9560 3.4068 3.4068 3.4198 3.4198 3.4467 3.4467 3.4834 3.4834 3.5328 3.5328 3.5662 3.5662 3.5991 3.5991 3.6099 3.6099 3.6391 3.6391 3.6482 3.6482 3.6704 3.6704 3.6898 3.6898 3.7008 3.7008 3.7155 3.7155 3.7504 3.7504 3.7829 3.7829 3.8267 3.8267 3.8535 3.8535 3.9582 3.9582 3.9926 3.9926 4.0247 4.0247 4.0529 4.0529 4.0715 4.0715 4.0731 4.0731 4.6044 4.6044 5.0900 5.0900 5.9703 5.9703 6.3794 6.3794 7.6744 7.6744 8.0191 8.0191 8.3815 8.3815 8.4543 8.4543 8.5597 8.5597 8.6073 8.6073 8.8459 8.8459 8.8817 8.8817 9.1129 9.1129 9.2031 9.2031 9.3128 9.3128 9.3384 9.3384 9.4546 9.4546 9.6143 9.6143 9.7084 9.7084 9.8322 9.8322 9.8458 9.8458 9.9454 9.9454 10.1005 10.1005 10.1958 10.1958 10.4248 10.4248 10.7210 10.7210 10.8921 10.8921 11.7049 11.7049 12.1873 12.1873 12.5791 12.5791 12.9444 12.9444 13.2494 13.2494 13.2946 13.2946 13.4328 13.4328 13.7824 13.7824 14.5441 14.5441 14.6717 14.6717 15.0355 15.0355 15.1984 15.1984 15.4354 15.4354 15.7945 15.7945 16.0068 16.0068 16.4477 16.4477 16.8759 16.8759 16.9932 16.9933 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3127 ( 9380 PWs) bands (ev): -15.5022 -15.5022 -15.5016 -15.5016 -2.2502 -2.2502 -2.2430 -2.2430 -0.3609 -0.3609 -0.3451 -0.3451 -0.2542 -0.2542 -0.2511 -0.2511 2.6100 2.6100 2.6326 2.6326 2.6580 2.6580 2.6803 2.6803 2.6984 2.6984 2.7195 2.7195 2.7978 2.7978 2.8077 2.8077 2.8352 2.8352 2.8597 2.8597 2.8754 2.8754 2.8918 2.8918 2.9074 2.9074 2.9261 2.9261 2.9483 2.9483 2.9641 2.9641 3.3704 3.3704 3.3784 3.3784 3.4699 3.4699 3.5022 3.5022 3.5179 3.5179 3.5331 3.5331 3.5562 3.5562 3.5762 3.5762 3.6163 3.6163 3.6392 3.6392 3.6643 3.6643 3.6910 3.6910 3.7294 3.7294 3.7497 3.7497 3.7810 3.7810 3.8053 3.8053 3.8223 3.8223 3.8540 3.8540 3.9195 3.9195 3.9426 3.9426 4.0150 4.0150 4.0399 4.0399 4.0475 4.0475 4.0875 4.0875 4.8179 4.8179 5.2918 5.2918 6.2641 6.2641 6.6665 6.6665 7.7605 7.7605 8.0388 8.0388 8.2843 8.2843 8.4044 8.4044 8.5790 8.5790 8.6421 8.6421 8.7822 8.7822 8.8195 8.8195 9.0673 9.0673 9.1855 9.1855 9.2748 9.2748 9.3268 9.3268 9.5229 9.5229 9.5902 9.5902 9.6960 9.6960 9.7899 9.7899 9.9432 9.9432 9.9972 9.9972 10.1148 10.1148 10.1661 10.1661 10.3141 10.3141 10.5796 10.5796 10.9914 10.9914 11.6998 11.6998 11.7761 11.7761 12.1406 12.1406 12.5353 12.5353 12.5717 12.5717 13.0389 13.0389 13.4795 13.4795 13.6285 13.6285 13.8718 13.8718 14.1501 14.1501 14.9458 14.9458 15.1365 15.1365 15.3636 15.3636 15.7501 15.7501 16.1926 16.1926 16.2535 16.2535 16.4843 16.4843 16.6812 16.6812 16.7282 16.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6254 ( 9353 PWs) bands (ev): -15.4943 -15.4943 -15.4939 -15.4939 -2.2778 -2.2778 -2.2692 -2.2692 -0.3891 -0.3891 -0.3697 -0.3697 -0.3104 -0.3104 -0.3003 -0.3003 2.6203 2.6203 2.6561 2.6561 2.6772 2.6772 2.6987 2.6987 2.7747 2.7747 2.7963 2.7963 2.8028 2.8028 2.8304 2.8304 2.8680 2.8680 2.8808 2.8808 2.8906 2.8906 2.9087 2.9087 2.9334 2.9334 2.9463 2.9463 2.9616 2.9616 2.9781 2.9781 3.3693 3.3693 3.4009 3.4009 3.4240 3.4240 3.4640 3.4640 3.5032 3.5032 3.5171 3.5171 3.5294 3.5294 3.5785 3.5785 3.6027 3.6027 3.6227 3.6227 3.6532 3.6532 3.6685 3.6685 3.7131 3.7131 3.7470 3.7470 3.7663 3.7663 3.7852 3.7852 3.8124 3.8124 3.8487 3.8487 3.8766 3.8766 3.9099 3.9099 3.9713 3.9713 4.0095 4.0095 4.0434 4.0434 4.1010 4.1010 5.4673 5.4673 5.8601 5.8601 7.0223 7.0223 7.3597 7.3597 7.5970 7.5970 7.6434 7.6434 8.0624 8.0624 8.3385 8.3385 8.5699 8.5699 8.6289 8.6289 8.7504 8.7504 8.8258 8.8258 9.0264 9.0264 9.1061 9.1061 9.2693 9.2693 9.3853 9.3853 9.4591 9.4591 9.5605 9.5605 9.8045 9.8045 9.8709 9.8709 9.9124 9.9124 9.9879 9.9879 10.0389 10.0389 10.1083 10.1083 10.2140 10.2140 10.2664 10.2664 10.9412 10.9412 11.0675 11.0675 11.2620 11.2620 11.3406 11.3406 11.6368 11.6368 12.3550 12.3550 12.6005 12.6005 13.2670 13.2670 13.3997 13.3997 13.9021 13.9021 14.1677 14.1677 14.3350 14.3350 14.4586 14.4586 14.7406 14.7406 15.2289 15.2289 15.8140 15.8140 16.2053 16.2053 16.5304 16.5304 17.0052 17.0052 17.0469 17.0469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.9380 ( 9352 PWs) bands (ev): -15.4902 -15.4902 -15.4901 -15.4901 -2.2933 -2.2933 -2.2839 -2.2839 -0.4342 -0.4342 -0.4157 -0.4157 -0.2959 -0.2959 -0.2927 -0.2927 2.6336 2.6336 2.6627 2.6627 2.6954 2.6954 2.7037 2.7037 2.7945 2.7945 2.8045 2.8045 2.8351 2.8351 2.8565 2.8565 2.8711 2.8711 2.8854 2.8854 2.9032 2.9032 2.9116 2.9116 2.9460 2.9460 2.9563 2.9563 2.9674 2.9674 2.9920 2.9920 3.4044 3.4044 3.4117 3.4117 3.4469 3.4469 3.4607 3.4607 3.5097 3.5097 3.5115 3.5115 3.5340 3.5340 3.5445 3.5445 3.6028 3.6028 3.6131 3.6131 3.6348 3.6348 3.6430 3.6430 3.6688 3.6688 3.7108 3.7108 3.7268 3.7268 3.7855 3.7855 3.8144 3.8144 3.8385 3.8385 3.8680 3.8680 3.9027 3.9027 3.9515 3.9515 4.0052 4.0052 4.0515 4.0515 4.1012 4.1012 6.2908 6.2908 6.4850 6.4850 6.7203 6.7203 7.0295 7.0295 7.6817 7.6817 7.8203 7.8203 8.0859 8.0859 8.3380 8.3380 8.4934 8.4934 8.6248 8.6248 8.7778 8.7778 8.9208 8.9208 8.9779 8.9779 9.0392 9.0392 9.1971 9.1971 9.3449 9.3449 9.4262 9.4262 9.5955 9.5955 9.6624 9.6624 9.7577 9.7577 9.9409 9.9409 10.0355 10.0355 10.0960 10.0960 10.1544 10.1544 10.2396 10.2396 10.2978 10.2978 10.3479 10.3479 10.3603 10.3603 11.0044 11.0044 11.4087 11.4087 11.7381 11.7381 11.8274 11.8274 12.5841 12.5841 13.1637 13.1637 13.3740 13.3740 13.7124 13.7124 14.1763 14.1763 14.3694 14.3694 14.4141 14.4141 14.6965 14.6965 14.7720 14.7720 15.0011 15.0011 16.9040 16.9040 17.2781 17.2783 17.3445 17.3445 17.3911 17.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9494 ev ! total energy = -1189.60756988 Ry Harris-Foulkes estimate = -1189.60756988 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.25234253 Ry hartree contribution = 243.10868617 Ry xc contribution = -318.97224384 Ry ewald contribution = -916.49145454 Ry smearing contrib. (-TS) = -0.00021514 Ry convergence has been achieved in 10 iterations Writing output data file BaxCd2Ptx2.save init_run : 5.82s CPU 6.26s WALL ( 1 calls) electrons : 191.95s CPU 197.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.53s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 167.01s CPU 168.39s WALL ( 11 calls) sum_band : 20.79s CPU 23.05s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.17s CPU 0.18s WALL ( 11 calls) newd : 4.04s CPU 6.39s WALL ( 11 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 276 calls) cegterg : 163.17s CPU 164.47s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.38s CPU 2.42s WALL ( 132 calls) addusdens : 3.03s CPU 5.15s WALL ( 11 calls) Called by *egterg: h_psi : 86.25s CPU 87.40s WALL ( 773 calls) s_psi : 11.13s CPU 11.17s WALL ( 773 calls) g_psi : 0.09s CPU 0.08s WALL ( 629 calls) cdiaghg : 55.58s CPU 55.73s WALL ( 749 calls) cegterg:over : 6.33s CPU 6.35s WALL ( 629 calls) cegterg:upda : 3.75s CPU 3.76s WALL ( 629 calls) cegterg:last : 1.47s CPU 1.48s WALL ( 138 calls) cdiaghg:chol : 2.66s CPU 2.72s WALL ( 749 calls) cdiaghg:inve : 2.27s CPU 2.26s WALL ( 749 calls) cdiaghg:para : 4.51s CPU 4.48s WALL ( 1498 calls) Called by h_psi: h_psi:vloc : 69.28s CPU 70.43s WALL ( 773 calls) h_psi:vnl : 16.84s CPU 16.84s WALL ( 773 calls) add_vuspsi : 8.88s CPU 8.89s WALL ( 773 calls) General routines calbec : 10.57s CPU 10.55s WALL ( 905 calls) fft : 0.73s CPU 0.72s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 76.36s CPU 77.52s WALL ( 353944 calls) interpolate : 0.18s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 49.73s CPU 50.29s WALL ( 354367 calls) PWSCF : 3m26.00s CPU 3m35.51s WALL This run was terminated on: 23:15:40 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=