Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:29 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 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 55 54 14 2857 2746 386 Max 56 55 15 2862 2772 395 Sum 3985 3889 1045 205805 198929 28059 bravais-lattice index = 14 lattice parameter (alat) = 13.2848 a.u. unit-cell volume = 2058.4700 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 13.284774 celldm(2)= 1.000000 celldm(3)= 1.013798 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.013798 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.986390 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Co 17.00 58.93320 Co( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2465974), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4931949), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2465974), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4931949), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2465974), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4931949), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2465974), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4931949), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2465974), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4931949), wk = 0.0600000 k( 16) = ( -0.2000000 -0.3464102 0.2465974), wk = 0.0600000 k( 17) = ( -0.2000000 -0.5773503 0.2465974), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 205805 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 198929 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 692, 124) NL pseudopotentials 1.60 Mb ( 346, 304) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2862) G-vector shells 0.01 Mb ( 1431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.24 Mb ( 692, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 103.99823, renormalised to 104.00000 Starting wfc are 170 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 85.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs total energy = -728.57875248 Ry Harris-Foulkes estimate = -731.88528387 Ry estimated scf accuracy < 4.27587465 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 46.2 secs total energy = -726.91133364 Ry Harris-Foulkes estimate = -735.47760417 Ry estimated scf accuracy < 28.13640867 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.2 total cpu time spent up to now is 63.9 secs total energy = -730.40225223 Ry Harris-Foulkes estimate = -731.32691940 Ry estimated scf accuracy < 2.11093289 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.3 total cpu time spent up to now is 80.5 secs total energy = -730.74484197 Ry Harris-Foulkes estimate = -730.84696490 Ry estimated scf accuracy < 0.24332032 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.6 total cpu time spent up to now is 97.0 secs total energy = -730.78741146 Ry Harris-Foulkes estimate = -730.82334661 Ry estimated scf accuracy < 0.10610118 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 110.3 secs total energy = -730.80393515 Ry Harris-Foulkes estimate = -730.80580173 Ry estimated scf accuracy < 0.00742661 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 5.8 total cpu time spent up to now is 130.5 secs total energy = -730.80530725 Ry Harris-Foulkes estimate = -730.80568627 Ry estimated scf accuracy < 0.00105410 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.5 total cpu time spent up to now is 145.7 secs total energy = -730.80547129 Ry Harris-Foulkes estimate = -730.80548415 Ry estimated scf accuracy < 0.00003202 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.6 total cpu time spent up to now is 163.2 secs total energy = -730.80547907 Ry Harris-Foulkes estimate = -730.80548081 Ry estimated scf accuracy < 0.00000512 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 176.7 secs total energy = -730.80547966 Ry Harris-Foulkes estimate = -730.80547991 Ry estimated scf accuracy < 0.00000076 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 192.8 secs total energy = -730.80547984 Ry Harris-Foulkes estimate = -730.80547985 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 207.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24837 PWs) bands (ev): -90.9661 -90.9661 -56.6211 -56.6211 -54.9011 -54.9011 -54.8573 -54.8573 -15.9027 -15.9027 -15.7504 -15.7504 -15.7304 -15.7304 -15.7304 -15.7304 -15.7157 -15.7157 -15.7156 -15.7156 -7.1953 -7.1953 -5.8018 -5.8018 -5.8011 -5.8011 -4.9376 -4.9376 -4.7678 -4.7678 -4.7125 -4.7125 -4.7022 -4.7022 -3.7711 -3.7711 -3.7674 -3.7674 -3.0842 -3.0842 -2.9776 -2.9776 -2.9416 -2.9416 -2.8583 -2.8583 -2.4418 -2.4418 -2.4321 -2.4321 -2.3467 -2.3467 -2.1530 -2.1530 -2.0638 -2.0638 -1.8493 -1.8493 -1.7268 -1.7268 -1.7207 -1.7207 -1.4786 -1.4786 -1.3156 -1.3156 -1.2211 -1.2211 -1.0442 -1.0442 -1.0426 -1.0426 -0.9554 -0.9554 -0.9323 -0.9323 -0.9285 -0.9285 -0.8751 -0.8751 -0.7238 -0.7238 -0.5405 -0.5405 -0.5358 -0.5358 -0.3947 -0.3947 -0.1772 -0.1772 -0.1579 -0.1579 -0.1365 -0.1365 0.3828 0.3828 0.4398 0.4398 0.5120 0.5120 0.9680 0.9680 0.9688 0.9688 4.7052 4.7052 4.7078 4.7078 4.7990 4.7990 5.3481 5.3481 6.2955 6.2955 6.3589 6.3589 6.4777 6.4777 6.6082 6.6082 6.6271 6.6271 6.7743 6.7744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2466 ( 24848 PWs) bands (ev): -90.9661 -90.9661 -56.6211 -56.6211 -54.9011 -54.9011 -54.8573 -54.8573 -15.8835 -15.8835 -15.7710 -15.7710 -15.7468 -15.7468 -15.7466 -15.7466 -15.6991 -15.6991 -15.6990 -15.6990 -7.0914 -7.0914 -5.8417 -5.8417 -5.8382 -5.8382 -5.5544 -5.5544 -4.7394 -4.7394 -4.7339 -4.7339 -4.1171 -4.1171 -3.5435 -3.5435 -3.5380 -3.5380 -3.0662 -3.0662 -2.9204 -2.9204 -2.9005 -2.9005 -2.8662 -2.8662 -2.6557 -2.6557 -2.6457 -2.6457 -2.4145 -2.4145 -2.1294 -2.1294 -2.0872 -2.0872 -1.8653 -1.8653 -1.8505 -1.8505 -1.7196 -1.7196 -1.6260 -1.6260 -1.4569 -1.4569 -1.2685 -1.2685 -1.2143 -1.2143 -1.1301 -1.1301 -0.9769 -0.9769 -0.7468 -0.7468 -0.6994 -0.6994 -0.6504 -0.6504 -0.5328 -0.5328 -0.5298 -0.5298 -0.4579 -0.4579 -0.3635 -0.3635 -0.2429 -0.2429 -0.1732 -0.1732 -0.1669 -0.1669 0.3190 0.3190 0.3418 0.3418 0.4265 0.4265 0.9820 0.9820 1.0126 1.0126 4.7108 4.7108 4.7116 4.7116 4.9179 4.9179 5.3358 5.3358 6.1078 6.1078 6.1689 6.1689 6.2216 6.2216 6.7186 6.7186 6.7251 6.7251 7.0901 7.0980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4932 ( 24866 PWs) bands (ev): -90.9662 -90.9662 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8508 -15.8508 -15.8050 -15.8050 -15.7557 -15.7557 -15.7554 -15.7554 -15.6899 -15.6899 -15.6898 -15.6898 -6.9517 -6.9517 -5.9038 -5.9038 -5.8787 -5.8787 -5.8736 -5.8736 -4.7567 -4.7567 -4.7562 -4.7562 -3.6390 -3.6390 -3.3317 -3.3317 -3.1414 -3.1414 -3.1397 -3.1397 -3.0142 -3.0142 -3.0085 -3.0085 -2.7741 -2.7741 -2.7734 -2.7734 -2.7497 -2.7497 -2.4676 -2.4676 -2.2440 -2.2440 -2.2175 -2.2175 -1.9912 -1.9912 -1.9082 -1.9082 -1.8751 -1.8751 -1.5955 -1.5955 -1.4496 -1.4496 -1.3060 -1.3060 -1.2982 -1.2982 -1.1714 -1.1714 -0.9818 -0.9818 -0.7542 -0.7542 -0.6008 -0.6008 -0.5535 -0.5535 -0.4455 -0.4455 -0.3879 -0.3879 -0.3365 -0.3365 -0.2433 -0.2433 -0.1652 -0.1652 -0.1575 -0.1575 -0.0010 -0.0010 0.1237 0.1237 0.1261 0.1261 0.2105 0.2105 1.0132 1.0132 1.0643 1.0643 4.7131 4.7131 4.7178 4.7178 5.0488 5.0488 5.3247 5.3247 5.9835 5.9835 6.0389 6.0389 6.0973 6.0973 6.8805 6.8805 6.8928 6.8928 7.2701 7.2702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 24821 PWs) bands (ev): -90.9660 -90.9660 -56.6211 -56.6211 -54.9010 -54.9010 -54.8573 -54.8573 -15.8901 -15.8901 -15.7616 -15.7616 -15.7459 -15.7459 -15.7291 -15.7291 -15.7136 -15.7136 -15.7057 -15.7057 -7.1522 -7.1522 -5.8164 -5.8164 -5.8141 -5.8141 -5.3155 -5.3155 -4.7703 -4.7703 -4.7222 -4.7222 -4.3027 -4.3027 -3.7030 -3.7030 -3.6801 -3.6801 -3.0534 -3.0534 -2.9566 -2.9566 -2.9287 -2.9287 -2.9067 -2.9067 -2.5531 -2.5531 -2.5274 -2.5274 -2.2092 -2.2092 -2.1865 -2.1865 -2.0807 -2.0807 -1.9134 -1.9134 -1.7920 -1.7920 -1.6641 -1.6641 -1.4694 -1.4694 -1.3684 -1.3684 -1.2448 -1.2448 -1.1853 -1.1853 -1.0792 -1.0792 -1.0196 -1.0196 -0.8921 -0.8921 -0.8015 -0.8015 -0.7040 -0.7040 -0.6864 -0.6864 -0.5441 -0.5441 -0.4833 -0.4833 -0.3655 -0.3655 -0.1835 -0.1835 -0.1529 -0.1529 -0.0984 -0.0984 0.3144 0.3144 0.3756 0.3756 0.4733 0.4733 0.8508 0.8508 0.9474 0.9474 4.5634 4.5634 4.6997 4.6997 5.0763 5.0763 5.3594 5.3594 6.1480 6.1480 6.3997 6.3997 6.4218 6.4218 6.5196 6.5196 6.6039 6.6039 6.8797 6.8797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2466 ( 24854 PWs) bands (ev): -90.9661 -90.9661 -56.6211 -56.6211 -54.9010 -54.9010 -54.8573 -54.8573 -15.8748 -15.8748 -15.7773 -15.7773 -15.7526 -15.7526 -15.7314 -15.7314 -15.7161 -15.7161 -15.6942 -15.6942 -7.0923 -7.0923 -5.8712 -5.8712 -5.8336 -5.8336 -5.5197 -5.5197 -4.7567 -4.7567 -4.7102 -4.7102 -4.1370 -4.1370 -3.6509 -3.6509 -3.3340 -3.3340 -3.1132 -3.1132 -2.9817 -2.9817 -2.9170 -2.9170 -2.8252 -2.8252 -2.7374 -2.7374 -2.6421 -2.6421 -2.3068 -2.3068 -2.1620 -2.1620 -2.0141 -2.0141 -1.9555 -1.9555 -1.8714 -1.8714 -1.6408 -1.6408 -1.5695 -1.5695 -1.4320 -1.4320 -1.3334 -1.3334 -1.2135 -1.2135 -1.1254 -1.1254 -0.9599 -0.9599 -0.8256 -0.8256 -0.7407 -0.7407 -0.6161 -0.6161 -0.5448 -0.5448 -0.5194 -0.5194 -0.4432 -0.4432 -0.3406 -0.3406 -0.2441 -0.2441 -0.1688 -0.1688 -0.0821 -0.0821 0.2695 0.2695 0.3306 0.3306 0.4415 0.4415 0.8321 0.8321 0.9814 0.9814 4.5829 4.5829 4.6659 4.6659 5.0962 5.0962 5.4084 5.4084 6.0180 6.0180 6.2229 6.2229 6.3410 6.3410 6.6316 6.6316 6.7712 6.7712 6.9225 6.9225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4932 ( 24890 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8525 -15.8525 -15.7962 -15.7962 -15.7552 -15.7552 -15.7496 -15.7496 -15.6993 -15.6993 -15.6940 -15.6940 -7.0236 -7.0236 -5.8934 -5.8934 -5.8719 -5.8719 -5.7039 -5.7039 -4.7477 -4.7477 -4.7449 -4.7449 -3.6996 -3.6996 -3.6787 -3.6787 -3.2621 -3.2621 -3.0954 -3.0954 -2.9252 -2.9252 -2.9109 -2.9109 -2.8717 -2.8717 -2.7754 -2.7754 -2.7581 -2.7581 -2.2798 -2.2798 -2.2212 -2.2212 -2.1287 -2.1287 -1.9628 -1.9628 -1.9243 -1.9243 -1.7834 -1.7834 -1.5005 -1.5005 -1.4327 -1.4327 -1.3675 -1.3675 -1.3042 -1.3042 -1.1484 -1.1484 -0.9579 -0.9579 -0.7595 -0.7595 -0.6232 -0.6232 -0.5568 -0.5568 -0.5357 -0.5357 -0.4560 -0.4560 -0.4133 -0.4133 -0.2996 -0.2996 -0.2286 -0.2286 -0.1699 -0.1699 -0.0660 -0.0660 0.2224 0.2224 0.2655 0.2655 0.3626 0.3626 0.8415 0.8415 1.0018 1.0018 4.5448 4.5448 4.6866 4.6866 5.1301 5.1301 5.4573 5.4573 5.9936 5.9936 6.0937 6.0937 6.1557 6.1557 6.8187 6.8187 7.0033 7.0033 7.1972 7.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 24898 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8574 -54.8574 -15.8622 -15.8622 -15.7757 -15.7757 -15.7739 -15.7739 -15.7270 -15.7270 -15.7129 -15.7129 -15.6951 -15.6951 -7.0712 -7.0712 -5.8675 -5.8675 -5.8391 -5.8391 -5.5799 -5.5799 -4.7729 -4.7729 -4.7453 -4.7453 -4.0448 -4.0448 -3.5060 -3.5060 -3.3979 -3.3979 -3.0789 -3.0789 -3.0498 -3.0498 -2.9753 -2.9753 -2.7970 -2.7970 -2.6703 -2.6703 -2.6593 -2.6593 -2.3033 -2.3033 -2.1620 -2.1620 -2.1069 -2.1069 -1.9420 -1.9420 -1.8024 -1.8024 -1.6677 -1.6677 -1.5350 -1.5350 -1.4751 -1.4751 -1.2755 -1.2755 -1.2353 -1.2353 -1.0962 -1.0962 -0.9991 -0.9991 -0.7372 -0.7372 -0.7262 -0.7262 -0.6211 -0.6211 -0.5507 -0.5507 -0.5296 -0.5296 -0.4527 -0.4527 -0.3437 -0.3437 -0.2057 -0.2057 -0.1513 -0.1513 -0.0035 -0.0035 0.1551 0.1551 0.2881 0.2881 0.4364 0.4364 0.6223 0.6223 0.9119 0.9119 4.5029 4.5029 4.7009 4.7009 5.3503 5.3503 5.4188 5.4188 5.8467 5.8467 6.3313 6.3313 6.4605 6.4605 6.4891 6.4891 6.6392 6.6392 6.9761 6.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2466 ( 24899 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8591 -15.8591 -15.7773 -15.7773 -15.7611 -15.7611 -15.7367 -15.7367 -15.7132 -15.7132 -15.6996 -15.6996 -7.0949 -7.0949 -5.8728 -5.8728 -5.8388 -5.8388 -5.5100 -5.5100 -4.7650 -4.7650 -4.7190 -4.7190 -4.0164 -4.0164 -3.6803 -3.6803 -3.4833 -3.4833 -3.0397 -3.0397 -2.9964 -2.9964 -2.9257 -2.9257 -2.7975 -2.7975 -2.7326 -2.7326 -2.6862 -2.6862 -2.2562 -2.2562 -2.1069 -2.1069 -2.0644 -2.0644 -1.9613 -1.9613 -1.8440 -1.8440 -1.6117 -1.6117 -1.5637 -1.5637 -1.3757 -1.3757 -1.3095 -1.3095 -1.2506 -1.2506 -1.0780 -1.0780 -0.9856 -0.9856 -0.8234 -0.8234 -0.7124 -0.7124 -0.6563 -0.6563 -0.5989 -0.5989 -0.5339 -0.5339 -0.5096 -0.5096 -0.3272 -0.3272 -0.2011 -0.2011 -0.1253 -0.1253 0.0244 0.0244 0.2239 0.2239 0.3234 0.3234 0.4259 0.4259 0.5953 0.5953 0.9275 0.9275 4.4886 4.4886 4.5769 4.5769 5.2894 5.2894 5.5290 5.5290 5.8684 5.8684 6.3166 6.3166 6.4927 6.4927 6.5785 6.5785 6.7290 6.7290 6.9018 6.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4932 ( 24848 PWs) bands (ev): -90.9661 -90.9661 -56.6211 -56.6211 -54.9011 -54.9011 -54.8573 -54.8573 -15.8553 -15.8553 -15.7790 -15.7790 -15.7494 -15.7494 -15.7367 -15.7367 -15.7229 -15.7229 -15.7039 -15.7039 -7.1162 -7.1162 -5.8867 -5.8867 -5.8545 -5.8545 -5.3980 -5.3980 -4.7267 -4.7267 -4.6899 -4.6899 -4.1766 -4.1766 -3.7660 -3.7660 -3.3580 -3.3580 -3.0946 -3.0946 -3.0050 -3.0050 -2.8505 -2.8505 -2.8046 -2.8046 -2.7812 -2.7812 -2.7556 -2.7556 -2.1895 -2.1895 -2.0882 -2.0882 -2.0138 -2.0138 -1.9574 -1.9574 -1.9163 -1.9163 -1.5725 -1.5725 -1.4632 -1.4632 -1.3539 -1.3539 -1.3035 -1.3035 -1.2714 -1.2714 -1.1171 -1.1171 -1.0046 -1.0046 -0.9219 -0.9219 -0.7433 -0.7433 -0.6207 -0.6207 -0.5949 -0.5949 -0.5419 -0.5419 -0.5011 -0.5011 -0.3355 -0.3355 -0.1767 -0.1767 -0.1117 -0.1117 -0.0587 -0.0587 0.3026 0.3026 0.3840 0.3840 0.4672 0.4672 0.5237 0.5237 0.9421 0.9421 4.3407 4.3407 4.6396 4.6396 5.2289 5.2289 5.6127 5.6127 5.9820 5.9820 6.2093 6.2093 6.2736 6.2736 6.7362 6.7362 6.9848 6.9848 7.0197 7.0197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 24851 PWs) bands (ev): -90.9661 -90.9661 -56.6211 -56.6211 -54.9010 -54.9010 -54.8573 -54.8573 -15.8693 -15.8693 -15.7746 -15.7746 -15.7551 -15.7551 -15.7452 -15.7452 -15.7015 -15.7015 -15.7009 -15.7009 -7.0882 -7.0882 -5.8490 -5.8490 -5.8300 -5.8300 -5.5536 -5.5536 -4.7724 -4.7724 -4.7426 -4.7426 -4.0340 -4.0340 -3.6349 -3.6349 -3.4604 -3.4604 -3.0827 -3.0827 -2.9811 -2.9811 -2.9285 -2.9285 -2.8550 -2.8550 -2.6454 -2.6454 -2.6351 -2.6351 -2.2280 -2.2280 -2.1739 -2.1739 -2.1084 -2.1084 -1.9761 -1.9761 -1.8530 -1.8530 -1.6042 -1.6042 -1.5545 -1.5545 -1.3741 -1.3741 -1.2836 -1.2836 -1.2205 -1.2205 -1.1342 -1.1342 -1.0034 -1.0034 -0.7893 -0.7893 -0.7458 -0.7458 -0.6154 -0.6154 -0.5816 -0.5816 -0.5505 -0.5505 -0.4654 -0.4654 -0.3367 -0.3367 -0.2118 -0.2118 -0.1577 -0.1577 0.0317 0.0317 0.1791 0.1791 0.3024 0.3024 0.4325 0.4325 0.6976 0.6976 0.8907 0.8907 4.5386 4.5386 4.6725 4.6725 5.2982 5.2982 5.3997 5.3997 5.8875 5.8875 6.3546 6.3546 6.4311 6.4311 6.5637 6.5637 6.6293 6.6293 6.9721 6.9721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2466 ( 24889 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8690 -15.8690 -15.7770 -15.7770 -15.7387 -15.7387 -15.7348 -15.7348 -15.7220 -15.7220 -15.7052 -15.7052 -7.1401 -7.1401 -5.8699 -5.8699 -5.8226 -5.8226 -5.3180 -5.3180 -4.7517 -4.7517 -4.6964 -4.6964 -4.2839 -4.2839 -3.7594 -3.7594 -3.4960 -3.4960 -3.0451 -3.0451 -2.9898 -2.9898 -2.9375 -2.9375 -2.7881 -2.7881 -2.7499 -2.7499 -2.6513 -2.6513 -2.1864 -2.1864 -2.1489 -2.1489 -2.0439 -2.0439 -1.8271 -1.8271 -1.8091 -1.8091 -1.7065 -1.7065 -1.4109 -1.4109 -1.3626 -1.3626 -1.3004 -1.3004 -1.1823 -1.1823 -1.1147 -1.1147 -1.0207 -1.0207 -0.9381 -0.9381 -0.7500 -0.7500 -0.7165 -0.7165 -0.6485 -0.6485 -0.5702 -0.5702 -0.5116 -0.5116 -0.2841 -0.2841 -0.1920 -0.1920 -0.1249 -0.1249 -0.0247 -0.0247 0.2847 0.2847 0.3926 0.3926 0.4921 0.4921 0.6040 0.6040 0.9392 0.9392 4.4416 4.4416 4.4935 4.4935 5.3686 5.3686 5.5623 5.5623 5.9175 5.9175 6.2545 6.2545 6.4757 6.4757 6.6163 6.6163 6.6561 6.6561 6.7943 6.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.4932 ( 24882 PWs) bands (ev): -90.9662 -90.9662 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8550 -15.8550 -15.7807 -15.7807 -15.7548 -15.7548 -15.7386 -15.7386 -15.7164 -15.7164 -15.7015 -15.7015 -7.1004 -7.1004 -5.8728 -5.8728 -5.8681 -5.8681 -5.4691 -5.4691 -4.7322 -4.7322 -4.7151 -4.7151 -4.0597 -4.0597 -3.7066 -3.7066 -3.4367 -3.4367 -3.0451 -3.0451 -2.9624 -2.9624 -2.9145 -2.9145 -2.8194 -2.8194 -2.7836 -2.7836 -2.7193 -2.7193 -2.2161 -2.2161 -2.1357 -2.1357 -2.0442 -2.0442 -1.9441 -1.9441 -1.8886 -1.8886 -1.6188 -1.6188 -1.4631 -1.4631 -1.3820 -1.3820 -1.3454 -1.3454 -1.2718 -1.2718 -1.1201 -1.1201 -0.9688 -0.9688 -0.8110 -0.8110 -0.7480 -0.7480 -0.6746 -0.6746 -0.5699 -0.5699 -0.5365 -0.5365 -0.4922 -0.4922 -0.3085 -0.3085 -0.1982 -0.1982 -0.1248 -0.1248 -0.0779 -0.0779 0.3028 0.3028 0.3555 0.3555 0.4652 0.4652 0.5961 0.5961 0.9420 0.9420 4.4125 4.4125 4.5743 4.5743 5.2910 5.2910 5.5502 5.5502 5.9713 5.9713 6.2171 6.2171 6.2415 6.2415 6.7285 6.7285 7.0092 7.0092 7.1033 7.1033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 24895 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8515 -15.8515 -15.7793 -15.7793 -15.7727 -15.7727 -15.7491 -15.7491 -15.7002 -15.7002 -15.6943 -15.6943 -7.0427 -7.0427 -5.8768 -5.8768 -5.8490 -5.8490 -5.6576 -5.6576 -4.7703 -4.7703 -4.7571 -4.7571 -3.9139 -3.9139 -3.4971 -3.4971 -3.3466 -3.3466 -3.1566 -3.1566 -2.9879 -2.9879 -2.9335 -2.9335 -2.7811 -2.7811 -2.7236 -2.7236 -2.6859 -2.6859 -2.2840 -2.2840 -2.1755 -2.1755 -2.1511 -2.1511 -1.9867 -1.9867 -1.8997 -1.8997 -1.6514 -1.6514 -1.4589 -1.4589 -1.4095 -1.4095 -1.3671 -1.3671 -1.2106 -1.2106 -1.0765 -1.0765 -1.0184 -1.0184 -0.7632 -0.7632 -0.6746 -0.6746 -0.6170 -0.6170 -0.5458 -0.5458 -0.4963 -0.4963 -0.4460 -0.4460 -0.3210 -0.3210 -0.2532 -0.2532 -0.1728 -0.1728 0.0513 0.0513 0.1880 0.1880 0.2903 0.2903 0.4163 0.4163 0.5401 0.5401 0.8451 0.8451 4.5465 4.5465 4.6588 4.6588 5.4220 5.4220 5.4571 5.4571 5.6888 5.6888 6.3236 6.3236 6.3857 6.3857 6.6378 6.6378 6.7161 6.7161 6.9692 6.9692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2466 ( 24879 PWs) bands (ev): -90.9662 -90.9662 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8664 -15.8664 -15.7605 -15.7605 -15.7554 -15.7554 -15.7299 -15.7299 -15.7212 -15.7212 -15.7136 -15.7136 -7.1673 -7.1673 -5.8480 -5.8480 -5.8304 -5.8304 -5.1778 -5.1778 -4.7398 -4.7398 -4.7026 -4.7026 -4.3719 -4.3719 -3.7600 -3.7600 -3.6996 -3.6996 -2.9895 -2.9895 -2.9556 -2.9556 -2.9420 -2.9420 -2.8600 -2.8600 -2.6689 -2.6689 -2.6448 -2.6448 -2.1982 -2.1982 -2.1177 -2.1177 -2.0869 -2.0869 -1.8032 -1.8032 -1.7167 -1.7167 -1.6241 -1.6241 -1.4054 -1.4054 -1.3020 -1.3020 -1.2729 -1.2729 -1.1511 -1.1511 -1.0722 -1.0722 -1.0345 -1.0345 -0.9641 -0.9641 -0.8809 -0.8809 -0.7917 -0.7917 -0.7099 -0.7099 -0.6045 -0.6045 -0.5227 -0.5227 -0.2834 -0.2834 -0.1690 -0.1690 -0.1120 -0.1120 0.1217 0.1217 0.2239 0.2239 0.4372 0.4372 0.4687 0.4687 0.5476 0.5476 0.8710 0.8710 4.3923 4.3923 4.4044 4.4044 5.5251 5.5251 5.6617 5.6617 5.7955 5.7955 6.3169 6.3169 6.4685 6.4685 6.5763 6.5763 6.7017 6.7017 6.7416 6.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4932 ( 24896 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8568 -15.8568 -15.7660 -15.7660 -15.7483 -15.7483 -15.7395 -15.7395 -15.7260 -15.7260 -15.7107 -15.7107 -7.1415 -7.1415 -5.8695 -5.8695 -5.8536 -5.8536 -5.3030 -5.3030 -4.7130 -4.7130 -4.6717 -4.6717 -4.3028 -4.3028 -3.7373 -3.7373 -3.5349 -3.5349 -3.0201 -3.0201 -2.9958 -2.9958 -2.9193 -2.9193 -2.8122 -2.8122 -2.7323 -2.7323 -2.7102 -2.7102 -2.1814 -2.1814 -2.1567 -2.1567 -2.1082 -2.1082 -1.8057 -1.8057 -1.7782 -1.7782 -1.5683 -1.5683 -1.4031 -1.4031 -1.3706 -1.3706 -1.3110 -1.3110 -1.2025 -1.2025 -1.0880 -1.0880 -1.0542 -1.0542 -0.9316 -0.9316 -0.7555 -0.7555 -0.7070 -0.7070 -0.6492 -0.6492 -0.5914 -0.5914 -0.5187 -0.5187 -0.2922 -0.2922 -0.1794 -0.1794 -0.1233 -0.1233 0.0325 0.0325 0.2286 0.2286 0.3722 0.3722 0.4767 0.4767 0.5383 0.5383 0.9073 0.9073 4.3453 4.3453 4.5040 4.5040 5.3923 5.3923 5.5899 5.5899 5.9504 5.9504 6.2609 6.2609 6.3821 6.3821 6.6402 6.6402 6.9689 6.9689 7.0134 7.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2466 ( 24889 PWs) bands (ev): -90.9663 -90.9663 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8551 -15.8551 -15.7805 -15.7805 -15.7653 -15.7653 -15.7437 -15.7437 -15.7116 -15.7116 -15.6908 -15.6908 -7.0424 -7.0424 -5.8768 -5.8768 -5.8654 -5.8654 -5.6587 -5.6587 -4.7667 -4.7667 -4.7261 -4.7261 -3.9235 -3.9235 -3.5516 -3.5516 -3.2339 -3.2339 -3.1551 -3.1551 -3.0110 -3.0110 -2.9531 -2.9531 -2.8219 -2.8219 -2.7261 -2.7261 -2.6753 -2.6753 -2.2869 -2.2869 -2.2020 -2.2020 -2.1373 -2.1373 -1.9368 -1.9368 -1.8601 -1.8601 -1.7496 -1.7496 -1.5064 -1.5064 -1.4135 -1.4135 -1.3410 -1.3410 -1.2524 -1.2524 -1.1194 -1.1194 -0.9638 -0.9638 -0.7668 -0.7668 -0.6587 -0.6587 -0.6133 -0.6133 -0.5368 -0.5368 -0.4804 -0.4804 -0.4589 -0.4589 -0.2998 -0.2998 -0.2349 -0.2349 -0.1259 -0.1259 -0.0086 -0.0086 0.1777 0.1777 0.2279 0.2279 0.3752 0.3752 0.7119 0.7119 0.8974 0.8974 4.5744 4.5744 4.7135 4.7135 5.1657 5.1657 5.3988 5.3988 5.8666 5.8666 6.3583 6.3583 6.4836 6.4836 6.5757 6.5757 6.7381 6.7381 7.0898 7.0898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.2466 ( 24879 PWs) bands (ev): -90.9662 -90.9662 -56.6212 -56.6212 -54.9011 -54.9011 -54.8573 -54.8573 -15.8381 -15.8381 -15.7789 -15.7789 -15.7740 -15.7740 -15.7621 -15.7621 -15.6997 -15.6997 -15.6946 -15.6946 -7.0084 -7.0084 -5.8824 -5.8824 -5.8707 -5.8707 -5.7526 -5.7526 -4.7648 -4.7648 -4.7458 -4.7458 -3.7328 -3.7328 -3.4314 -3.4314 -3.3829 -3.3829 -3.0706 -3.0706 -3.0480 -3.0480 -2.9987 -2.9987 -2.7931 -2.7931 -2.7137 -2.7137 -2.6914 -2.6914 -2.2998 -2.2998 -2.2384 -2.2384 -2.1828 -2.1828 -1.9670 -1.9670 -1.8623 -1.8623 -1.7522 -1.7522 -1.4699 -1.4699 -1.4195 -1.4195 -1.4015 -1.4015 -1.2203 -1.2203 -1.0710 -1.0710 -0.9951 -0.9951 -0.7428 -0.7428 -0.6221 -0.6221 -0.5801 -0.5801 -0.5299 -0.5299 -0.4711 -0.4711 -0.3457 -0.3457 -0.3229 -0.3229 -0.2225 -0.2225 -0.1621 -0.1621 -0.0143 -0.0143 0.0605 0.0605 0.2016 0.2016 0.4327 0.4327 0.5568 0.5568 0.8771 0.8771 4.5941 4.5941 4.6892 4.6892 5.2402 5.2402 5.4023 5.4023 5.7734 5.7734 6.3594 6.3594 6.5520 6.5520 6.5662 6.5662 6.8345 6.8345 7.0315 7.0315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6901 ev ! total energy = -730.80547984 Ry Harris-Foulkes estimate = -730.80547984 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -583.91507473 Ry hartree contribution = 338.49567576 Ry xc contribution = -156.81096211 Ry ewald contribution = -328.57511876 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CoAg3xCNx6.save init_run : 6.64s CPU 6.95s WALL ( 1 calls) electrons : 195.28s CPU 196.78s WALL ( 1 calls) Called by init_run: wfcinit : 6.19s CPU 6.33s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 167.60s CPU 168.77s WALL ( 12 calls) sum_band : 26.29s CPU 26.55s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.13s WALL ( 13 calls) newd : 1.09s CPU 1.11s WALL ( 13 calls) mix_rho : 0.11s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 425 calls) cegterg : 162.92s CPU 163.92s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.11s WALL ( 204 calls) addusdens : 0.64s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 123.67s CPU 124.72s WALL ( 800 calls) s_psi : 6.61s CPU 6.60s WALL ( 800 calls) g_psi : 0.17s CPU 0.18s WALL ( 579 calls) cdiaghg : 19.21s CPU 19.28s WALL ( 783 calls) cegterg:over : 6.76s CPU 6.72s WALL ( 579 calls) cegterg:upda : 5.14s CPU 5.16s WALL ( 579 calls) cegterg:last : 2.11s CPU 2.11s WALL ( 204 calls) cdiaghg:chol : 0.92s CPU 0.90s WALL ( 783 calls) cdiaghg:inve : 0.58s CPU 0.64s WALL ( 783 calls) cdiaghg:para : 1.34s CPU 1.35s WALL ( 1566 calls) Called by h_psi: h_psi:vloc : 110.14s CPU 111.17s WALL ( 800 calls) h_psi:vnl : 13.12s CPU 13.16s WALL ( 800 calls) add_vuspsi : 6.35s CPU 6.34s WALL ( 800 calls) General routines calbec : 9.24s CPU 9.28s WALL ( 1004 calls) fft : 0.29s CPU 0.33s WALL ( 387 calls) ffts : 0.10s CPU 0.09s WALL ( 100 calls) fftw : 125.32s CPU 126.83s WALL ( 321140 calls) interpolate : 0.19s CPU 0.18s WALL ( 100 calls) Parallel routines fft_scatter : 59.13s CPU 59.87s WALL ( 321627 calls) PWSCF : 3m31.84s CPU 3m37.43s WALL This run was terminated on: 4:31: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=