Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:14:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 4451 4451 618 Max 46 46 13 4468 4468 629 Sum 3305 3305 885 321289 321289 44687 bravais-lattice index = 14 lattice parameter (alat) = 11.3841 a.u. unit-cell volume = 3322.3630 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.384087 celldm(2)= 1.000000 celldm(3)= 2.251917 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 2.251917 ) 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 0.444066 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ag 11.00 107.86820 Ag( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1259586 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 ) ( 1.1259586 ) 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 =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1259586 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1259586 ) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1259586 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1259586 ) 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 =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1259586 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1259586 ) 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1480220), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1480220), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1480220), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1480220), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1480220), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1480220), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 321289 G-vectors FFT dimensions: ( 72, 72, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.09 Mb ( 1112, 182) NL pseudopotentials 6.14 Mb ( 556, 724) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4464) G-vector shells 0.02 Mb ( 2147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.35 Mb ( 1112, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 4.02 Mb ( 724, 2, 182) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 151.62152, renormalised to 152.00000 Starting wfc are 176 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 13.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 1.1 total cpu time spent up to now is 77.6 secs total energy = -894.02231081 Ry Harris-Foulkes estimate = -894.89474900 Ry estimated scf accuracy < 1.19529735 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 4.8 total cpu time spent up to now is 115.1 secs total energy = -893.40976102 Ry Harris-Foulkes estimate = -895.00941437 Ry estimated scf accuracy < 4.62119320 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 4.2 total cpu time spent up to now is 144.5 secs total energy = -894.33737348 Ry Harris-Foulkes estimate = -894.85570141 Ry estimated scf accuracy < 1.91081919 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 3.8 total cpu time spent up to now is 171.8 secs total energy = -894.50717858 Ry Harris-Foulkes estimate = -894.52715087 Ry estimated scf accuracy < 0.08931127 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-05, avg # of iterations = 3.8 total cpu time spent up to now is 200.9 secs total energy = -894.51391472 Ry Harris-Foulkes estimate = -894.51844368 Ry estimated scf accuracy < 0.01778994 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.2 total cpu time spent up to now is 228.1 secs total energy = -894.51600358 Ry Harris-Foulkes estimate = -894.51654317 Ry estimated scf accuracy < 0.00131534 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.65E-07, avg # of iterations = 7.1 total cpu time spent up to now is 260.7 secs total energy = -894.51633144 Ry Harris-Foulkes estimate = -894.51634025 Ry estimated scf accuracy < 0.00006752 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 3.4 total cpu time spent up to now is 288.1 secs total energy = -894.51633640 Ry Harris-Foulkes estimate = -894.51634291 Ry estimated scf accuracy < 0.00003257 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 1.3 total cpu time spent up to now is 309.7 secs total energy = -894.51633826 Ry Harris-Foulkes estimate = -894.51633910 Ry estimated scf accuracy < 0.00000357 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.3 total cpu time spent up to now is 339.4 secs total energy = -894.51633931 Ry Harris-Foulkes estimate = -894.51633932 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 4.1 total cpu time spent up to now is 377.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40125 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2695 -27.2695 -27.2695 -27.2695 -26.6434 -26.6434 -26.6434 -26.6434 -26.5863 -26.5863 -26.5863 -26.5863 -13.7434 -13.7434 -13.7423 -13.7423 -13.5811 -13.5811 -13.5811 -13.5811 -6.0896 -6.0896 -6.0501 -6.0501 -5.5637 -5.5637 -5.5428 -5.5428 -5.4857 -5.4857 -5.4842 -5.4842 -5.4142 -5.4142 -5.4127 -5.4127 -2.7092 -2.7092 -2.7034 -2.7034 -2.2974 -2.2974 -2.2773 -2.2773 -1.5201 -1.5201 -1.5026 -1.5026 -1.0946 -1.0946 -1.0889 -1.0889 -0.9514 -0.9514 -0.9002 -0.9002 -0.7317 -0.7317 -0.7207 -0.7207 1.4594 1.4594 1.5061 1.5061 1.6348 1.6348 1.6372 1.6372 1.7924 1.7924 1.8597 1.8597 1.8835 1.8835 1.9117 1.9117 1.9782 1.9782 2.1918 2.1918 2.2233 2.2233 2.2464 2.2464 2.4368 2.4368 2.5257 2.5257 2.5331 2.5331 2.6072 2.6072 2.9027 2.9027 2.9711 2.9711 3.0122 3.0122 3.0717 3.0717 3.4525 3.4525 3.4874 3.4874 3.5767 3.5767 3.5863 3.5863 3.6504 3.6504 3.7217 3.7217 3.9366 3.9366 3.9677 3.9677 3.9700 3.9700 3.9907 3.9907 4.3279 4.3279 4.4124 4.4124 4.5320 4.5320 4.6366 4.6366 4.6581 4.6581 4.8118 4.8118 4.8494 4.8494 4.8982 4.8982 5.3595 5.3595 5.4525 5.4525 5.4910 5.4910 5.4934 5.4934 5.5139 5.5139 5.5965 5.5965 7.8882 7.8882 8.2110 8.2110 8.3143 8.3143 8.4153 8.4153 8.4260 8.4260 8.5750 8.5750 8.7075 8.7075 8.8042 8.8042 8.8153 8.8153 8.9285 8.9285 8.9310 8.9310 9.6531 9.6532 9.7346 9.7346 10.0735 10.0735 10.7339 10.8038 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 k = 0.0000 0.0000 0.1480 ( 40165 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2695 -27.2695 -27.2695 -27.2695 -26.6434 -26.6434 -26.6434 -26.6434 -26.5863 -26.5863 -26.5863 -26.5863 -13.7431 -13.7431 -13.7425 -13.7425 -13.5811 -13.5811 -13.5811 -13.5811 -6.0801 -6.0801 -6.0604 -6.0604 -5.5581 -5.5581 -5.5477 -5.5477 -5.4854 -5.4854 -5.4846 -5.4846 -5.4138 -5.4138 -5.4130 -5.4130 -2.7077 -2.7077 -2.7049 -2.7049 -2.2923 -2.2923 -2.2823 -2.2823 -1.5158 -1.5158 -1.5071 -1.5071 -1.0934 -1.0934 -1.0906 -1.0906 -0.9387 -0.9387 -0.9131 -0.9131 -0.7290 -0.7290 -0.7235 -0.7235 1.4831 1.4831 1.5526 1.5526 1.5533 1.5533 1.6356 1.6356 1.8056 1.8056 1.8353 1.8353 1.8913 1.8913 1.9047 1.9047 2.0415 2.0415 2.1431 2.1431 2.2391 2.2391 2.2522 2.2522 2.4509 2.4509 2.4938 2.4938 2.5524 2.5524 2.5870 2.5870 2.9250 2.9250 2.9771 2.9771 2.9948 2.9948 3.0422 3.0422 3.4577 3.4577 3.4736 3.4736 3.5896 3.5896 3.5940 3.5940 3.6493 3.6493 3.6842 3.6842 3.9724 3.9724 3.9726 3.9726 3.9972 3.9972 4.0235 4.0235 4.3222 4.3222 4.3789 4.3789 4.5986 4.5986 4.6677 4.6677 4.6863 4.6863 4.7759 4.7759 4.8003 4.8003 4.8043 4.8043 5.4099 5.4099 5.4222 5.4222 5.4518 5.4518 5.5208 5.5208 5.5538 5.5538 5.5775 5.5775 7.9718 7.9718 8.1363 8.1363 8.3440 8.3440 8.3992 8.3992 8.4582 8.4582 8.5494 8.5494 8.7803 8.7803 8.7862 8.7862 8.8478 8.8478 8.9667 8.9667 8.9672 8.9672 9.2622 9.2622 9.9301 9.9301 10.0370 10.0370 10.9413 10.9414 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 k = 0.0000 0.2000-0.0000 ( 40099 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2696 -27.2696 -27.2696 -27.2696 -26.6435 -26.6435 -26.6435 -26.6435 -26.5863 -26.5863 -26.5863 -26.5863 -13.7303 -13.7303 -13.7294 -13.7294 -13.5933 -13.5933 -13.5932 -13.5932 -6.0401 -6.0401 -6.0262 -6.0262 -5.5592 -5.5592 -5.5479 -5.5479 -5.5373 -5.5373 -5.4978 -5.4978 -5.4586 -5.4586 -5.4198 -5.4198 -2.6648 -2.6648 -2.6600 -2.6600 -2.3358 -2.3358 -2.3168 -2.3168 -1.4426 -1.4426 -1.4277 -1.4277 -1.1184 -1.1184 -1.1051 -1.1051 -0.9761 -0.9761 -0.9305 -0.9305 -0.7880 -0.7880 -0.7751 -0.7751 1.5222 1.5222 1.5673 1.5673 1.6264 1.6264 1.6640 1.6640 1.7813 1.7813 1.9002 1.9002 1.9199 1.9199 1.9434 1.9434 2.0705 2.0705 2.1848 2.1848 2.2416 2.2416 2.2940 2.2940 2.4751 2.4751 2.4994 2.4994 2.5528 2.5528 2.5923 2.5923 2.8288 2.8288 2.9623 2.9623 3.0365 3.0365 3.0703 3.0703 3.3423 3.3423 3.3654 3.3654 3.5444 3.5444 3.6069 3.6069 3.6909 3.6909 3.7552 3.7552 3.9070 3.9070 3.9771 3.9771 3.9888 3.9888 4.0072 4.0072 4.3265 4.3265 4.3717 4.3717 4.4108 4.4108 4.4721 4.4721 4.6751 4.6751 4.7929 4.7929 4.8862 4.8862 5.0418 5.0418 5.2659 5.2659 5.3253 5.3253 5.4069 5.4069 5.4398 5.4398 5.5846 5.5846 5.7859 5.7859 8.0673 8.0673 8.2197 8.2197 8.3087 8.3087 8.3702 8.3702 8.4672 8.4672 8.6675 8.6675 8.7651 8.7651 8.7964 8.7964 8.8688 8.8688 8.9418 8.9418 9.1617 9.1617 9.8556 9.8556 10.0310 10.0310 10.3340 10.3340 10.6641 10.6641 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 k = 0.0000 0.2000 0.1480 ( 40140 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2696 -27.2696 -27.2696 -27.2696 -26.6435 -26.6435 -26.6435 -26.6435 -26.5863 -26.5863 -26.5863 -26.5863 -13.7301 -13.7301 -13.7296 -13.7296 -13.5933 -13.5933 -13.5932 -13.5932 -6.0366 -6.0366 -6.0297 -6.0297 -5.5573 -5.5573 -5.5521 -5.5521 -5.5287 -5.5287 -5.5111 -5.5111 -5.4447 -5.4447 -5.4268 -5.4268 -2.6642 -2.6642 -2.6606 -2.6606 -2.3311 -2.3311 -2.3215 -2.3215 -1.4393 -1.4393 -1.4312 -1.4312 -1.1167 -1.1167 -1.1071 -1.1071 -0.9651 -0.9651 -0.9422 -0.9422 -0.7850 -0.7850 -0.7776 -0.7776 1.5351 1.5351 1.5636 1.5636 1.6311 1.6311 1.6559 1.6559 1.7754 1.7754 1.8836 1.8836 1.9199 1.9199 1.9330 1.9330 2.1116 2.1116 2.1914 2.1914 2.2305 2.2305 2.2964 2.2964 2.4790 2.4790 2.4988 2.4988 2.5465 2.5465 2.5853 2.5853 2.8341 2.8341 2.9646 2.9646 3.0236 3.0236 3.0592 3.0592 3.3450 3.3450 3.3643 3.3643 3.5615 3.5615 3.5916 3.5916 3.7111 3.7111 3.7690 3.7690 3.8871 3.8871 3.9213 3.9213 4.0252 4.0252 4.0611 4.0611 4.3321 4.3321 4.3628 4.3628 4.4157 4.4157 4.4351 4.4351 4.6806 4.6806 4.7391 4.7391 4.9366 4.9366 5.0034 5.0034 5.2747 5.2747 5.3154 5.3154 5.4075 5.4075 5.4281 5.4281 5.6570 5.6570 5.7545 5.7545 8.1214 8.1214 8.2020 8.2020 8.3252 8.3252 8.3560 8.3560 8.5319 8.5319 8.6780 8.6780 8.7342 8.7342 8.7606 8.7606 8.8698 8.8698 8.9228 8.9228 9.2660 9.2660 9.5459 9.5459 10.2337 10.2337 10.3260 10.3260 10.8254 10.8255 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 k = 0.0000 0.4000-0.0000 ( 40188 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2698 -27.2698 -27.2698 -27.2698 -26.6437 -26.6437 -26.6437 -26.6437 -26.5864 -26.5864 -26.5864 -26.5864 -13.7014 -13.7014 -13.7009 -13.7009 -13.6209 -13.6209 -13.6204 -13.6204 -5.9759 -5.9759 -5.9345 -5.9345 -5.6315 -5.6315 -5.5852 -5.5852 -5.5577 -5.5577 -5.5179 -5.5179 -5.5154 -5.5154 -5.4367 -5.4367 -2.5680 -2.5680 -2.5664 -2.5664 -2.4190 -2.4190 -2.4106 -2.4106 -1.2842 -1.2842 -1.2733 -1.2733 -1.1500 -1.1500 -1.1336 -1.1336 -1.0146 -1.0146 -0.9898 -0.9898 -0.8984 -0.8984 -0.8903 -0.8903 1.5372 1.5372 1.5569 1.5569 1.6841 1.6841 1.7027 1.7027 1.8153 1.8153 1.9054 1.9054 2.0782 2.0782 2.1087 2.1087 2.1893 2.1893 2.2076 2.2076 2.3014 2.3014 2.4082 2.4082 2.4519 2.4519 2.4879 2.4879 2.6551 2.6551 2.7040 2.7040 2.7114 2.7114 2.8115 2.8115 2.9801 2.9801 3.0165 3.0165 3.1045 3.1045 3.1401 3.1401 3.5465 3.5465 3.5730 3.5730 3.6908 3.6908 3.8596 3.8596 3.9211 3.9211 3.9972 3.9972 4.0093 4.0093 4.0540 4.0540 4.3244 4.3244 4.3588 4.3588 4.3738 4.3738 4.4427 4.4427 4.5953 4.5953 4.6687 4.6687 4.7279 4.7279 4.8054 4.8054 5.3088 5.3088 5.3710 5.3710 5.4147 5.4147 5.4770 5.4770 5.6038 5.6038 5.9994 5.9994 8.1729 8.1729 8.3183 8.3183 8.3929 8.3929 8.3998 8.3998 8.5719 8.5719 8.7261 8.7261 8.7744 8.7744 8.8168 8.8168 8.8554 8.8554 8.9598 8.9598 9.7614 9.7614 10.3050 10.3050 10.4221 10.4221 10.7070 10.7070 10.9755 10.9757 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 k = 0.0000 0.4000 0.1480 ( 40177 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2698 -27.2698 -27.2698 -27.2698 -26.6437 -26.6437 -26.6437 -26.6437 -26.5864 -26.5864 -26.5864 -26.5864 -13.7012 -13.7012 -13.7010 -13.7010 -13.6207 -13.6207 -13.6205 -13.6205 -5.9667 -5.9667 -5.9462 -5.9462 -5.6206 -5.6206 -5.5919 -5.5919 -5.5625 -5.5625 -5.5308 -5.5308 -5.4858 -5.4858 -5.4504 -5.4504 -2.5690 -2.5690 -2.5654 -2.5654 -2.4173 -2.4173 -2.4124 -2.4124 -1.2820 -1.2820 -1.2756 -1.2756 -1.1468 -1.1468 -1.1368 -1.1368 -1.0097 -1.0097 -0.9971 -0.9971 -0.8957 -0.8957 -0.8902 -0.8902 1.5493 1.5493 1.5576 1.5576 1.6758 1.6758 1.7000 1.7000 1.8165 1.8165 1.9014 1.9014 2.0827 2.0827 2.1029 2.1029 2.1816 2.1816 2.2072 2.2072 2.3142 2.3142 2.4094 2.4094 2.4563 2.4563 2.4805 2.4805 2.6637 2.6637 2.7014 2.7014 2.7076 2.7076 2.8048 2.8048 2.9902 2.9902 3.0100 3.0100 3.1044 3.1044 3.1245 3.1245 3.6001 3.6001 3.6333 3.6333 3.6971 3.6971 3.8095 3.8095 3.8456 3.8456 3.9032 3.9032 4.0709 4.0709 4.0758 4.0758 4.3294 4.3294 4.3457 4.3457 4.4115 4.4115 4.4388 4.4388 4.6231 4.6231 4.6752 4.6752 4.7255 4.7255 4.7657 4.7657 5.2975 5.2975 5.3211 5.3211 5.4491 5.4491 5.4737 5.4737 5.7258 5.7258 5.9161 5.9161 8.2199 8.2199 8.2955 8.2955 8.3774 8.3774 8.3857 8.3857 8.6704 8.6704 8.7267 8.7267 8.7513 8.7513 8.8273 8.8273 8.8582 8.8582 8.8704 8.8704 9.8792 9.8792 10.1313 10.1313 10.5314 10.5314 10.7421 10.7421 10.9844 10.9846 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 k = 0.2000 0.2000-0.0000 ( 40129 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2697 -27.2697 -27.2697 -27.2697 -26.6436 -26.6436 -26.6436 -26.6436 -26.5864 -26.5864 -26.5864 -26.5864 -13.7195 -13.7195 -13.7179 -13.7179 -13.6040 -13.6040 -13.6025 -13.6025 -6.0041 -6.0041 -5.9930 -5.9930 -5.5767 -5.5767 -5.5603 -5.5603 -5.5393 -5.5393 -5.5355 -5.5355 -5.4644 -5.4644 -5.4560 -5.4560 -2.6315 -2.6315 -2.6280 -2.6280 -2.3733 -2.3733 -2.3491 -2.3491 -1.3884 -1.3884 -1.3739 -1.3739 -1.1238 -1.1238 -1.1046 -1.1046 -1.0524 -1.0524 -0.9675 -0.9675 -0.7900 -0.7900 -0.7564 -0.7564 1.5704 1.5704 1.6116 1.6116 1.6656 1.6656 1.7139 1.7139 1.7794 1.7794 1.9158 1.9158 1.9444 1.9444 2.0070 2.0070 2.1050 2.1050 2.1674 2.1674 2.2808 2.2808 2.3617 2.3617 2.4397 2.4397 2.5112 2.5112 2.5833 2.5833 2.6046 2.6046 2.7409 2.7409 2.9498 2.9498 3.0650 3.0650 3.0933 3.0933 3.2785 3.2785 3.3003 3.3003 3.3513 3.3513 3.5999 3.5999 3.6750 3.6750 3.8265 3.8265 3.8715 3.8715 3.9874 3.9874 4.0042 4.0042 4.0207 4.0207 4.2099 4.2099 4.3856 4.3856 4.4434 4.4434 4.4598 4.4598 4.5103 4.5103 4.5519 4.5519 4.8295 4.8295 4.9674 4.9674 5.2507 5.2507 5.4269 5.4269 5.5854 5.5854 5.6239 5.6239 5.6971 5.6971 5.8411 5.8411 8.1670 8.1670 8.2039 8.2039 8.3029 8.3029 8.3464 8.3464 8.5044 8.5044 8.6497 8.6497 8.8470 8.8470 8.8593 8.8593 8.9012 8.9012 8.9493 8.9493 9.3613 9.3613 9.8064 9.8064 10.3554 10.3554 10.4499 10.4499 10.7329 10.7329 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 k = 0.2000 0.2000 0.1480 ( 40129 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2697 -27.2697 -27.2697 -27.2697 -26.6436 -26.6436 -26.6436 -26.6436 -26.5864 -26.5864 -26.5864 -26.5864 -13.7194 -13.7194 -13.7180 -13.7180 -13.6040 -13.6040 -13.6025 -13.6025 -6.0024 -6.0024 -5.9950 -5.9950 -5.5684 -5.5684 -5.5604 -5.5604 -5.5471 -5.5471 -5.5357 -5.5357 -5.4643 -5.4643 -5.4559 -5.4559 -2.6315 -2.6315 -2.6280 -2.6280 -2.3697 -2.3697 -2.3526 -2.3526 -1.3872 -1.3872 -1.3750 -1.3750 -1.1225 -1.1225 -1.1043 -1.1043 -1.0521 -1.0521 -0.9700 -0.9700 -0.7883 -0.7883 -0.7577 -0.7577 1.5685 1.5685 1.6105 1.6105 1.6678 1.6678 1.7183 1.7183 1.7753 1.7753 1.9254 1.9254 1.9458 1.9458 1.9692 1.9692 2.1191 2.1191 2.1864 2.1864 2.2765 2.2765 2.3674 2.3674 2.4410 2.4410 2.5152 2.5152 2.5810 2.5810 2.6004 2.6004 2.7423 2.7423 2.9540 2.9540 3.0422 3.0422 3.1026 3.1026 3.2841 3.2841 3.3034 3.3034 3.3689 3.3689 3.5979 3.5979 3.6827 3.6827 3.7624 3.7624 3.8811 3.8811 3.9728 3.9728 4.0202 4.0202 4.0363 4.0363 4.2458 4.2458 4.3906 4.3906 4.4331 4.4331 4.4602 4.4602 4.4901 4.4901 4.5350 4.5350 4.8328 4.8328 4.9572 4.9572 5.2000 5.2000 5.4748 5.4748 5.6110 5.6110 5.6410 5.6410 5.6843 5.6843 5.8320 5.8320 8.1917 8.1917 8.2268 8.2268 8.2961 8.2961 8.3513 8.3513 8.5863 8.5863 8.6820 8.6820 8.7692 8.7692 8.8421 8.8421 8.8771 8.8771 8.9300 8.9300 9.4209 9.4209 9.6776 9.6776 10.4338 10.4338 10.4929 10.4929 10.7910 10.7910 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 k = 0.2000 0.4000-0.0000 ( 40158 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2698 -27.2698 -27.2698 -27.2698 -26.6439 -26.6439 -26.6439 -26.6439 -26.5864 -26.5864 -26.5864 -26.5864 -13.6951 -13.6951 -13.6936 -13.6936 -13.6265 -13.6265 -13.6250 -13.6250 -5.9562 -5.9562 -5.8922 -5.8922 -5.6465 -5.6465 -5.6034 -5.6034 -5.5684 -5.5684 -5.5515 -5.5515 -5.5098 -5.5098 -5.4673 -5.4673 -2.5623 -2.5623 -2.5549 -2.5549 -2.4458 -2.4458 -2.4285 -2.4285 -1.3092 -1.3092 -1.2909 -1.2909 -1.1783 -1.1783 -1.1558 -1.1558 -1.0149 -1.0149 -0.9540 -0.9540 -0.8337 -0.8337 -0.8019 -0.8019 1.5818 1.5818 1.6412 1.6412 1.7171 1.7171 1.7686 1.7686 1.8531 1.8531 1.9641 1.9641 2.0817 2.0817 2.1007 2.1007 2.1599 2.1599 2.2611 2.2611 2.2767 2.2767 2.3934 2.3934 2.4711 2.4711 2.5539 2.5539 2.5877 2.5877 2.6787 2.6787 2.7728 2.7728 2.8863 2.8863 2.9139 2.9139 3.0392 3.0392 3.0449 3.0449 3.1125 3.1125 3.3556 3.3556 3.5067 3.5067 3.6416 3.6416 3.7287 3.7287 3.9165 3.9165 3.9746 3.9746 4.0529 4.0529 4.1027 4.1027 4.1221 4.1221 4.3280 4.3280 4.3889 4.3889 4.4366 4.4366 4.4637 4.4637 4.5247 4.5247 4.6106 4.6106 4.6931 4.6931 5.4513 5.4513 5.6216 5.6216 5.6806 5.6806 5.7330 5.7330 5.7712 5.7712 6.0066 6.0066 8.1799 8.1799 8.2953 8.2953 8.3027 8.3027 8.4401 8.4401 8.5687 8.5687 8.7705 8.7705 8.8412 8.8412 8.8602 8.8602 8.9413 8.9413 8.9941 8.9941 9.8627 9.8627 10.0013 10.0013 10.3436 10.3436 10.5647 10.5647 10.6679 10.6679 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 k = 0.2000 0.4000 0.1480 ( 40137 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2698 -27.2698 -27.2698 -27.2698 -26.6439 -26.6439 -26.6439 -26.6439 -26.5864 -26.5864 -26.5864 -26.5864 -13.6951 -13.6951 -13.6937 -13.6937 -13.6265 -13.6265 -13.6250 -13.6250 -5.9430 -5.9430 -5.9112 -5.9112 -5.6367 -5.6367 -5.6051 -5.6051 -5.5746 -5.5746 -5.5317 -5.5317 -5.5132 -5.5132 -5.4799 -5.4799 -2.5617 -2.5617 -2.5553 -2.5553 -2.4442 -2.4442 -2.4303 -2.4303 -1.3090 -1.3090 -1.2911 -1.2911 -1.1730 -1.1730 -1.1613 -1.1613 -1.0150 -1.0150 -0.9542 -0.9542 -0.8333 -0.8333 -0.8014 -0.8014 1.5863 1.5863 1.6464 1.6464 1.7141 1.7141 1.7647 1.7647 1.8509 1.8509 1.9643 1.9643 2.0780 2.0780 2.1021 2.1021 2.1502 2.1502 2.2633 2.2633 2.2804 2.2804 2.3919 2.3919 2.4698 2.4698 2.5609 2.5609 2.5867 2.5867 2.6814 2.6814 2.7716 2.7716 2.8970 2.8970 2.9295 2.9295 3.0289 3.0289 3.0409 3.0409 3.1127 3.1127 3.3867 3.3867 3.5088 3.5088 3.5989 3.5989 3.6836 3.6836 3.9621 3.9621 3.9829 3.9829 4.0389 4.0389 4.0582 4.0582 4.1681 4.1681 4.3024 4.3024 4.3986 4.3986 4.4396 4.4396 4.4709 4.4709 4.5162 4.5162 4.6230 4.6230 4.6825 4.6825 5.4659 5.4659 5.5919 5.5919 5.7017 5.7017 5.7696 5.7696 5.8008 5.8008 5.9422 5.9422 8.2296 8.2296 8.2806 8.2806 8.3201 8.3201 8.3738 8.3738 8.6933 8.6933 8.7707 8.7707 8.8547 8.8547 8.8703 8.8703 8.8934 8.8934 8.9150 8.9150 9.9007 9.9007 9.9626 9.9626 10.4394 10.4394 10.5618 10.5618 10.6416 10.6416 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 k = 0.4000 0.4000-0.0000 ( 40121 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2700 -27.2700 -27.2700 -27.2700 -26.6441 -26.6441 -26.6441 -26.6441 -26.5865 -26.5865 -26.5865 -26.5865 -13.6808 -13.6808 -13.6794 -13.6794 -13.6382 -13.6382 -13.6368 -13.6368 -5.9083 -5.9083 -5.8012 -5.8012 -5.6746 -5.6746 -5.6610 -5.6610 -5.6317 -5.6317 -5.5448 -5.5448 -5.5381 -5.5381 -5.4994 -5.4994 -2.5428 -2.5428 -2.5335 -2.5335 -2.4858 -2.4858 -2.4719 -2.4719 -1.3252 -1.3252 -1.3125 -1.3125 -1.2582 -1.2582 -1.2446 -1.2446 -0.8814 -0.8814 -0.8427 -0.8427 -0.7712 -0.7712 -0.7453 -0.7453 1.6489 1.6489 1.7138 1.7138 1.8143 1.8143 1.8991 1.8991 1.9892 1.9892 2.0474 2.0474 2.0806 2.0806 2.1561 2.1561 2.1955 2.1955 2.2099 2.2099 2.2936 2.2936 2.3394 2.3394 2.4190 2.4190 2.5230 2.5230 2.5708 2.5708 2.7722 2.7722 2.8692 2.8692 2.8981 2.8981 2.9321 2.9321 3.0087 3.0087 3.1020 3.1020 3.1238 3.1238 3.1902 3.1902 3.2553 3.2553 3.3644 3.3644 3.4822 3.4822 3.5788 3.5788 3.9392 3.9392 4.0219 4.0219 4.1671 4.1671 4.2382 4.2382 4.2688 4.2688 4.3445 4.3445 4.4312 4.4312 4.4464 4.4464 4.4564 4.4564 4.5440 4.5440 4.5802 4.5802 5.6004 5.6004 5.6546 5.6546 5.9870 5.9870 6.0293 6.0293 6.0959 6.0959 6.1803 6.1803 8.2129 8.2129 8.2131 8.2131 8.3459 8.3459 8.5832 8.5832 8.5870 8.5870 8.7450 8.7450 8.7743 8.7743 9.0479 9.0479 9.0522 9.0522 9.0852 9.0852 9.6695 9.6695 9.9793 9.9793 10.0702 10.0702 10.1154 10.1154 10.2745 10.2745 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 k = 0.4000 0.4000 0.1480 ( 40135 PWs) bands (ev): -50.5456 -50.5456 -50.5456 -50.5456 -27.2700 -27.2700 -27.2700 -27.2700 -26.6441 -26.6441 -26.6441 -26.6441 -26.5865 -26.5865 -26.5865 -26.5865 -13.6808 -13.6808 -13.6794 -13.6794 -13.6382 -13.6382 -13.6368 -13.6368 -5.8891 -5.8891 -5.8386 -5.8386 -5.6747 -5.6747 -5.6606 -5.6606 -5.5893 -5.5893 -5.5445 -5.5445 -5.5399 -5.5399 -5.5223 -5.5223 -2.5422 -2.5422 -2.5338 -2.5338 -2.4856 -2.4856 -2.4729 -2.4729 -1.3255 -1.3255 -1.3118 -1.3118 -1.2567 -1.2567 -1.2465 -1.2465 -0.8813 -0.8813 -0.8424 -0.8424 -0.7709 -0.7709 -0.7452 -0.7452 1.6512 1.6512 1.7122 1.7122 1.8302 1.8302 1.8756 1.8756 2.0043 2.0043 2.0431 2.0431 2.0911 2.0911 2.1490 2.1490 2.1704 2.1704 2.2098 2.2098 2.2911 2.2911 2.3911 2.3911 2.4209 2.4209 2.4906 2.4906 2.5738 2.5738 2.7697 2.7697 2.8651 2.8651 2.9132 2.9132 2.9385 2.9385 3.0156 3.0156 3.0918 3.0918 3.1098 3.1098 3.1950 3.1950 3.2302 3.2302 3.3697 3.3697 3.4642 3.4642 3.6622 3.6622 3.8421 3.8421 4.0639 4.0639 4.1378 4.1378 4.2342 4.2342 4.2597 4.2597 4.3512 4.3512 4.4238 4.4238 4.4493 4.4493 4.4950 4.4950 4.5469 4.5469 4.5630 4.5630 5.6588 5.6588 5.7123 5.7123 5.9368 5.9368 5.9771 5.9771 6.1034 6.1034 6.1672 6.1672 8.2432 8.2432 8.2830 8.2830 8.3207 8.3207 8.4350 8.4350 8.7538 8.7538 8.7902 8.7902 8.8380 8.8380 8.9513 8.9513 8.9715 8.9715 8.9967 8.9967 9.6734 9.6734 9.9295 9.9295 10.1059 10.1059 10.3095 10.3095 10.4557 10.4557 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 the Fermi energy is 7.1627 ev ! total energy = -894.51633936 Ry Harris-Foulkes estimate = -894.51633936 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -403.78933451 Ry hartree contribution = 279.53154123 Ry xc contribution = -184.35751594 Ry ewald contribution = -585.90103013 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2TixAgS2x2.save init_run : 13.70s CPU 9.37s WALL ( 1 calls) electrons : 473.53s CPU 363.86s WALL ( 1 calls) Called by init_run: wfcinit : 10.98s CPU 7.48s WALL ( 1 calls) potinit : 0.38s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 367.66s CPU 305.01s WALL ( 12 calls) sum_band : 90.48s CPU 47.52s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.32s CPU 0.18s WALL ( 12 calls) newd : 15.59s CPU 11.49s WALL ( 12 calls) mix_rho : 0.27s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.54s CPU 1.31s WALL ( 300 calls) cegterg : 325.53s CPU 283.32s WALL ( 144 calls) Called by sum_band: sum_band:bec : 7.37s CPU 3.75s WALL ( 144 calls) addusdens : 3.83s CPU 2.59s WALL ( 12 calls) Called by *egterg: h_psi : 226.30s CPU 182.09s WALL ( 722 calls) s_psi : 22.76s CPU 22.74s WALL ( 722 calls) g_psi : 0.37s CPU 0.39s WALL ( 566 calls) cdiaghg : 39.78s CPU 39.95s WALL ( 698 calls) cegterg:over : 16.35s CPU 16.32s WALL ( 566 calls) cegterg:upda : 13.71s CPU 13.77s WALL ( 566 calls) cegterg:last : 6.06s CPU 6.06s WALL ( 156 calls) cdiaghg:chol : 2.05s CPU 2.07s WALL ( 698 calls) cdiaghg:inve : 1.48s CPU 1.58s WALL ( 698 calls) cdiaghg:para : 3.27s CPU 3.31s WALL ( 1396 calls) Called by h_psi: h_psi:vloc : 173.47s CPU 129.77s WALL ( 722 calls) h_psi:vnl : 51.20s CPU 51.12s WALL ( 722 calls) add_vuspsi : 27.12s CPU 27.16s WALL ( 722 calls) General routines calbec : 47.65s CPU 35.92s WALL ( 866 calls) fft : 1.20s CPU 0.63s WALL ( 230 calls) fftw : 215.00s CPU 148.98s WALL ( 349440 calls) Parallel routines fft_scatter : 102.18s CPU 80.59s WALL ( 349670 calls) PWSCF : 8m24.58s CPU 6m36.71s WALL This run was terminated on: 12:20:50 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=