Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 6 3252 2216 338 Max 30 23 7 3263 2243 359 Sum 1033 793 225 117267 80255 12353 bravais-lattice index = 14 lattice parameter (alat) = 7.3758 a.u. unit-cell volume = 1904.6743 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.375827 celldm(2)= 1.000000 celldm(3)= 4.746664 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 4.746664 ) 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 0.210674 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 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 S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 0.0702248), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.0702248), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.0702248), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.0702248), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.0702248), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.0702248), 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: 117267 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 80255 G-vectors FFT dimensions: ( 32, 32, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.88 Mb ( 610, 202) NL pseudopotentials 2.85 Mb ( 305, 612) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 3259) G-vector shells 0.01 Mb ( 1644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.52 Mb ( 610, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 3.77 Mb ( 612, 2, 202) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 167.99604, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 6.2 total cpu time spent up to now is 51.4 secs total energy = -1367.58416503 Ry Harris-Foulkes estimate = -1367.74812249 Ry estimated scf accuracy < 0.23372614 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.0 total cpu time spent up to now is 74.4 secs total energy = -1366.33546857 Ry Harris-Foulkes estimate = -1368.48686968 Ry estimated scf accuracy < 33.84471971 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.8 total cpu time spent up to now is 97.2 secs total energy = -1367.61424065 Ry Harris-Foulkes estimate = -1367.79768236 Ry estimated scf accuracy < 0.68476716 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 4.3 total cpu time spent up to now is 114.0 secs total energy = -1367.68284957 Ry Harris-Foulkes estimate = -1367.72198098 Ry estimated scf accuracy < 0.20289993 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 126.0 secs total energy = -1367.69764531 Ry Harris-Foulkes estimate = -1367.70723830 Ry estimated scf accuracy < 0.08966610 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 1.8 total cpu time spent up to now is 136.3 secs total energy = -1367.69918284 Ry Harris-Foulkes estimate = -1367.70432506 Ry estimated scf accuracy < 0.05162510 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-05, avg # of iterations = 3.3 total cpu time spent up to now is 147.9 secs total energy = -1367.70005583 Ry Harris-Foulkes estimate = -1367.70138873 Ry estimated scf accuracy < 0.02311314 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 5.2 total cpu time spent up to now is 161.4 secs total energy = -1367.70003223 Ry Harris-Foulkes estimate = -1367.70042388 Ry estimated scf accuracy < 0.01150602 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 3.2 total cpu time spent up to now is 173.0 secs total energy = -1367.69955609 Ry Harris-Foulkes estimate = -1367.70010960 Ry estimated scf accuracy < 0.00704313 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 7.6 total cpu time spent up to now is 189.1 secs total energy = -1367.69972929 Ry Harris-Foulkes estimate = -1367.69974985 Ry estimated scf accuracy < 0.00042689 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 2.2 total cpu time spent up to now is 199.8 secs total energy = -1367.69972948 Ry Harris-Foulkes estimate = -1367.69973995 Ry estimated scf accuracy < 0.00009664 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 210.3 secs total energy = -1367.69973611 Ry Harris-Foulkes estimate = -1367.69973806 Ry estimated scf accuracy < 0.00001725 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.2 total cpu time spent up to now is 221.0 secs total energy = -1367.69973774 Ry Harris-Foulkes estimate = -1367.69973799 Ry estimated scf accuracy < 0.00000309 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.7 total cpu time spent up to now is 232.3 secs total energy = -1367.69973802 Ry Harris-Foulkes estimate = -1367.69973804 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.1 total cpu time spent up to now is 255.0 secs total energy = -1367.69973805 Ry Harris-Foulkes estimate = -1367.69973808 Ry estimated scf accuracy < 0.00000025 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.1 total cpu time spent up to now is 266.6 secs total energy = -1367.69973806 Ry Harris-Foulkes estimate = -1367.69973807 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-12, avg # of iterations = 2.0 total cpu time spent up to now is 277.3 secs total energy = -1367.69973807 Ry Harris-Foulkes estimate = -1367.69973807 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-12, avg # of iterations = 1.0 total cpu time spent up to now is 287.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10003 PWs) bands (ev): -3.5370 -3.5370 -3.4233 -3.4233 -3.2292 -3.2292 -2.9009 -2.9009 -2.7159 -2.7159 -2.4725 -2.4725 3.6692 3.6692 3.8465 3.8465 4.1682 4.1682 4.9289 4.9289 4.9837 4.9837 5.4269 5.4269 5.6164 5.6164 5.6462 5.6462 5.7456 5.7456 5.7949 5.7949 5.8005 5.8005 5.8561 5.8561 5.9140 5.9140 5.9584 5.9584 5.9745 5.9745 6.0640 6.0640 6.1478 6.1478 6.2538 6.2538 6.3134 6.3134 6.3182 6.3182 6.3351 6.3351 6.3893 6.3893 6.5635 6.5635 6.6781 6.6781 6.7035 6.7035 6.7119 6.7119 6.7366 6.7366 6.7569 6.7569 6.8034 6.8034 6.8342 6.8342 6.8670 6.8670 6.8752 6.8752 6.9332 6.9332 6.9618 6.9618 6.9778 6.9778 7.0594 7.0594 7.1088 7.1088 7.1243 7.1243 7.1418 7.1418 7.2280 7.2280 7.5219 7.5219 7.6326 7.6326 7.6368 7.6368 7.6936 7.6936 7.7689 7.7689 7.8018 7.8018 7.8838 7.8838 8.1847 8.1847 8.2174 8.2174 8.2796 8.2796 8.3076 8.3076 8.3298 8.3298 8.4552 8.4552 8.5952 8.5952 8.7606 8.7606 8.7700 8.7700 8.8883 8.8883 8.9033 8.9033 8.9677 8.9677 8.9810 8.9810 9.0586 9.0586 9.1669 9.1669 9.2488 9.2488 9.2723 9.2723 9.2929 9.2929 9.3441 9.3441 9.3959 9.3959 9.4526 9.4526 9.5470 9.5470 9.5489 9.5489 9.6106 9.6106 9.6763 9.6763 10.2934 10.2934 10.3153 10.3153 10.3404 10.3404 10.3437 10.3437 10.5227 10.5227 10.5615 10.5615 10.5642 10.5642 11.2907 11.2907 11.5073 11.5073 11.8982 11.8982 12.4838 12.4838 12.5107 12.5107 14.7738 14.7738 14.7914 14.7914 14.8006 14.8006 15.1323 15.1323 15.8878 15.8878 15.9263 15.9263 16.0395 16.0395 16.3784 16.3784 16.3937 16.3937 16.4007 16.4007 16.4401 16.4401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0702 ( 9984 PWs) bands (ev): -3.5272 -3.5272 -3.4450 -3.4450 -3.2068 -3.2068 -2.9216 -2.9216 -2.7034 -2.7034 -2.4746 -2.4746 3.6906 3.6906 3.8181 3.8181 4.1769 4.1769 4.8245 4.8245 5.1097 5.1097 5.4258 5.4258 5.6061 5.6061 5.6492 5.6492 5.7221 5.7221 5.7758 5.7758 5.8381 5.8381 5.8922 5.8922 5.8994 5.8994 5.9528 5.9528 5.9635 5.9635 6.0482 6.0482 6.1614 6.1614 6.2674 6.2674 6.3028 6.3028 6.3146 6.3146 6.3437 6.3437 6.3715 6.3715 6.5459 6.5459 6.6659 6.6659 6.6803 6.6803 6.7060 6.7060 6.7513 6.7513 6.8000 6.8000 6.8055 6.8055 6.8412 6.8412 6.8700 6.8700 6.8919 6.8919 6.9359 6.9359 6.9826 6.9826 7.0029 7.0029 7.0373 7.0373 7.0765 7.0765 7.1043 7.1043 7.1777 7.1777 7.2159 7.2159 7.4776 7.4776 7.5791 7.5791 7.6310 7.6310 7.6388 7.6388 7.7728 7.7728 7.8839 7.8839 7.8877 7.8877 8.1916 8.1916 8.2108 8.2108 8.2765 8.2765 8.3136 8.3136 8.3281 8.3281 8.4952 8.4952 8.6762 8.6762 8.7590 8.7590 8.7709 8.7709 8.8936 8.8936 8.9012 8.9012 8.9807 8.9807 9.0036 9.0036 9.0815 9.0815 9.1520 9.1520 9.1764 9.1764 9.1914 9.1914 9.2933 9.2933 9.2980 9.2980 9.3075 9.3075 9.4685 9.4685 9.5423 9.5423 9.6048 9.6048 9.6843 9.6843 9.7774 9.7774 10.2044 10.2044 10.2073 10.2073 10.3999 10.3999 10.4164 10.4164 10.5458 10.5458 10.5597 10.5597 10.5726 10.5726 11.0653 11.0653 11.7069 11.7069 11.9101 11.9101 12.4777 12.4777 12.5051 12.5051 14.7738 14.7738 14.7825 14.7825 14.7914 14.7914 15.1323 15.1323 15.6608 15.6608 15.8962 15.8962 15.9307 15.9307 16.3475 16.3475 16.4061 16.4061 16.4485 16.4486 16.4863 16.4863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1094 0.1094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9990 PWs) bands (ev): -3.3738 -3.3738 -3.2765 -3.2765 -3.0596 -3.0596 -2.7870 -2.7870 -2.6235 -2.6235 -2.4170 -2.4170 3.8223 3.8223 3.9558 3.9558 4.4212 4.4212 4.6076 4.6076 4.7573 4.7573 5.1696 5.1696 5.2453 5.2453 5.3642 5.3642 5.4380 5.4380 5.4751 5.4751 5.4888 5.4888 5.5433 5.5433 5.5888 5.5888 5.6319 5.6319 5.7329 5.7329 5.8932 5.8932 5.9807 5.9807 6.0114 6.0114 6.1811 6.1811 6.2421 6.2421 6.3035 6.3035 6.3929 6.3929 6.4638 6.4638 6.5303 6.5303 6.6330 6.6330 6.6701 6.6701 6.7037 6.7037 6.7383 6.7383 6.7984 6.7984 6.8520 6.8520 6.8739 6.8739 7.0039 7.0039 7.0186 7.0186 7.0331 7.0331 7.0527 7.0527 7.0961 7.0961 7.1692 7.1692 7.3630 7.3630 7.4029 7.4029 7.6128 7.6128 7.6213 7.6213 7.7085 7.7085 7.7740 7.7740 7.8287 7.8287 7.9037 7.9037 7.9367 7.9367 7.9851 7.9851 8.0999 8.0999 8.1889 8.1889 8.2452 8.2452 8.3221 8.3221 8.3638 8.3638 8.4883 8.4883 8.5705 8.5705 8.6751 8.6751 8.7251 8.7251 8.7553 8.7553 8.7924 8.7924 8.8237 8.8237 8.8868 8.8868 8.8993 8.8993 8.9494 8.9494 8.9778 8.9778 9.0069 9.0069 9.0545 9.0545 9.1700 9.1700 9.3802 9.3802 9.4297 9.4297 9.4405 9.4405 9.5437 9.5437 9.7404 9.7404 9.9789 9.9789 10.3146 10.3146 10.5130 10.5130 10.5142 10.5142 10.6211 10.6211 10.7209 10.7209 10.7758 10.7758 11.0835 11.0835 12.0083 12.0083 12.0325 12.0325 12.7927 12.7927 12.9652 12.9652 13.0842 13.0842 14.5166 14.5166 14.6102 14.6102 14.9628 14.9628 15.1147 15.1147 15.2032 15.2032 15.8729 15.8729 16.2722 16.2722 16.3129 16.3129 16.4923 16.4923 16.5775 16.5775 16.6046 16.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0311 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0702 ( 9987 PWs) bands (ev): -3.3676 -3.3676 -3.2890 -3.2890 -3.0464 -3.0464 -2.7999 -2.7999 -2.6164 -2.6164 -2.4180 -2.4180 3.8038 3.8038 4.0049 4.0049 4.3807 4.3807 4.5466 4.5466 4.8703 4.8703 5.0534 5.0534 5.3015 5.3015 5.3797 5.3797 5.4359 5.4359 5.4789 5.4789 5.4830 5.4830 5.5477 5.5477 5.5709 5.5709 5.6497 5.6497 5.7623 5.7623 5.8851 5.8851 5.9841 5.9841 6.0132 6.0132 6.1801 6.1801 6.2419 6.2419 6.3026 6.3026 6.3928 6.3928 6.4751 6.4751 6.5258 6.5258 6.6376 6.6376 6.6809 6.6809 6.7005 6.7005 6.7420 6.7420 6.7848 6.7848 6.8439 6.8439 6.8766 6.8766 6.9730 6.9730 7.0131 7.0131 7.0345 7.0345 7.0580 7.0580 7.1022 7.1022 7.1800 7.1800 7.3392 7.3392 7.3885 7.3885 7.5244 7.5244 7.6334 7.6334 7.6794 7.6794 7.8050 7.8050 7.8965 7.8965 7.9075 7.9075 7.9434 7.9434 7.9791 7.9791 8.1024 8.1024 8.2092 8.2092 8.2528 8.2528 8.3205 8.3205 8.3715 8.3715 8.5007 8.5007 8.5578 8.5578 8.6800 8.6800 8.7297 8.7297 8.7561 8.7561 8.7979 8.7979 8.8280 8.8280 8.8742 8.8742 8.9219 8.9219 8.9589 8.9589 8.9777 8.9777 8.9996 8.9996 9.0474 9.0474 9.1715 9.1715 9.3481 9.3481 9.4333 9.4333 9.4556 9.4556 9.5705 9.5705 9.6747 9.6747 10.0388 10.0388 10.2965 10.2965 10.4350 10.4350 10.5621 10.5621 10.6068 10.6068 10.7192 10.7192 10.7829 10.7829 11.0561 11.0561 11.8753 11.8753 12.3400 12.3400 12.7186 12.7186 12.9264 12.9264 13.0744 13.0744 14.4574 14.4574 14.5635 14.5635 15.0286 15.0286 15.1208 15.1208 15.1570 15.1570 15.8485 15.8485 16.3429 16.3429 16.3998 16.3998 16.5245 16.5245 16.5719 16.5719 16.5988 16.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1947 0.1947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10018 PWs) bands (ev): -3.0583 -3.0583 -3.0149 -3.0149 -2.6803 -2.6803 -2.5747 -2.5747 -2.4908 -2.4908 -2.4030 -2.4030 3.8220 3.8220 3.8289 3.8289 3.9765 3.9765 4.0625 4.0625 4.4680 4.4680 4.4864 4.4864 4.8772 4.8772 5.0115 5.0115 5.1567 5.1567 5.1735 5.1735 5.2812 5.2812 5.3166 5.3166 5.3457 5.3457 5.3989 5.3989 5.4740 5.4740 5.5225 5.5225 5.5693 5.5693 5.5781 5.5781 6.2497 6.2497 6.4236 6.4236 6.4878 6.4878 6.5736 6.5736 6.5990 6.5990 6.6767 6.6767 6.6922 6.6922 6.7730 6.7730 6.8208 6.8208 6.8706 6.8706 6.9016 6.9016 6.9356 6.9356 6.9803 6.9803 7.0115 7.0115 7.0549 7.0549 7.0792 7.0792 7.1125 7.1125 7.2235 7.2235 7.3296 7.3296 7.3991 7.3991 7.4134 7.4134 7.4480 7.4480 7.5920 7.5920 7.6738 7.6738 7.8654 7.8654 7.9557 7.9557 8.0404 8.0404 8.0927 8.0927 8.1082 8.1082 8.1918 8.1918 8.3069 8.3069 8.3432 8.3432 8.3763 8.3763 8.3895 8.3895 8.4143 8.4143 8.4569 8.4569 8.5547 8.5547 8.5736 8.5736 8.5965 8.5965 8.6282 8.6282 8.6449 8.6449 8.6562 8.6562 8.7145 8.7145 8.7433 8.7433 8.7495 8.7495 8.8070 8.8070 8.8857 8.8857 8.9312 8.9312 9.5091 9.5091 9.7037 9.7037 9.7398 9.7398 9.8113 9.8113 10.2820 10.2820 10.2894 10.2894 10.4058 10.4058 10.5237 10.5237 10.5729 10.5729 10.7867 10.7867 10.8800 10.8800 10.9377 10.9377 11.6690 11.6690 12.1797 12.1797 12.8569 12.8569 12.9866 12.9866 13.1501 13.1501 13.8134 13.8134 14.3014 14.3014 14.8098 14.8098 15.1285 15.1285 15.2057 15.2057 15.2821 15.2821 15.7144 15.7144 15.9216 15.9216 15.9734 15.9734 16.2712 16.2712 16.3046 16.3046 16.3281 16.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0702 ( 10036 PWs) bands (ev): -3.0576 -3.0576 -3.0157 -3.0157 -2.6799 -2.6799 -2.5747 -2.5747 -2.4910 -2.4910 -2.4029 -2.4029 3.7556 3.7556 3.8284 3.8284 4.0824 4.0824 4.1339 4.1339 4.3494 4.3494 4.4562 4.4562 4.8852 4.8852 5.0148 5.0148 5.1526 5.1526 5.2054 5.2054 5.2597 5.2597 5.3178 5.3178 5.3307 5.3307 5.3998 5.3998 5.4832 5.4832 5.5227 5.5227 5.5686 5.5686 5.6147 5.6147 6.2566 6.2566 6.4230 6.4230 6.5009 6.5009 6.5766 6.5766 6.6003 6.6003 6.6651 6.6651 6.6833 6.6833 6.7725 6.7725 6.8179 6.8179 6.8717 6.8717 6.9010 6.9010 6.9381 6.9381 6.9616 6.9616 6.9977 6.9977 7.0717 7.0717 7.0925 7.0925 7.1161 7.1161 7.1917 7.1917 7.3317 7.3317 7.3951 7.3951 7.4048 7.4048 7.4734 7.4734 7.6081 7.6081 7.7136 7.7136 7.7328 7.7328 8.0323 8.0323 8.0531 8.0531 8.0895 8.0895 8.1108 8.1108 8.1930 8.1930 8.2965 8.2965 8.3411 8.3411 8.3703 8.3703 8.3891 8.3891 8.4170 8.4170 8.4694 8.4694 8.5527 8.5527 8.5581 8.5581 8.5957 8.5957 8.6240 8.6240 8.6322 8.6322 8.6799 8.6799 8.7064 8.7064 8.7360 8.7360 8.7623 8.7623 8.8085 8.8085 8.8870 8.8870 8.9318 8.9318 9.5278 9.5278 9.6086 9.6086 9.7879 9.7879 9.8919 9.8919 10.1541 10.1541 10.3037 10.3037 10.3683 10.3683 10.5579 10.5579 10.6701 10.6701 10.7969 10.7969 10.8741 10.8741 10.9378 10.9378 11.6556 11.6556 12.1630 12.1630 12.6943 12.6943 12.9948 12.9948 13.3964 13.3964 13.7192 13.7192 14.3155 14.3155 14.8309 14.8309 15.0786 15.0786 15.1233 15.1233 15.3429 15.3429 15.7660 15.7660 15.8926 15.8926 15.9528 15.9528 16.1582 16.1582 16.2846 16.2846 16.3627 16.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10045 PWs) bands (ev): -3.2303 -3.2303 -3.1471 -3.1471 -2.9101 -2.9101 -2.6896 -2.6896 -2.5472 -2.5472 -2.3698 -2.3698 3.8993 3.8993 4.0158 4.0158 4.6120 4.6120 4.6950 4.6950 4.7690 4.7690 4.9343 4.9343 5.0961 5.0961 5.1849 5.1849 5.2092 5.2092 5.2891 5.2891 5.3385 5.3385 5.3647 5.3647 5.4442 5.4442 5.4602 5.4602 5.5568 5.5568 5.6498 5.6498 5.7018 5.7018 5.8347 5.8347 6.1453 6.1453 6.2002 6.2002 6.2730 6.2730 6.3873 6.3873 6.5856 6.5856 6.6132 6.6132 6.6932 6.6932 6.7372 6.7372 6.7839 6.7839 6.8178 6.8178 6.9047 6.9047 6.9537 6.9537 7.0109 7.0109 7.0460 7.0460 7.0816 7.0816 7.0971 7.0971 7.1385 7.1385 7.1718 7.1718 7.1954 7.1954 7.2762 7.2762 7.4578 7.4578 7.5103 7.5103 7.6158 7.6158 7.6886 7.6886 7.7462 7.7462 7.7843 7.7843 7.9013 7.9013 7.9643 7.9643 8.0525 8.0525 8.1711 8.1711 8.2179 8.2179 8.2804 8.2804 8.3180 8.3180 8.4613 8.4613 8.4980 8.4980 8.5595 8.5595 8.5767 8.5767 8.6003 8.6003 8.6637 8.6637 8.7225 8.7225 8.7419 8.7419 8.7667 8.7667 8.7994 8.7994 8.8238 8.8238 8.8602 8.8602 8.9017 8.9017 8.9644 8.9644 9.0458 9.0458 9.3514 9.3514 9.4046 9.4046 9.4980 9.4980 9.5204 9.5204 9.5737 9.5737 9.6777 9.6777 9.9392 9.9392 9.9542 9.9542 10.2151 10.2151 10.2390 10.2390 10.6520 10.6520 10.9941 10.9941 11.7439 11.7439 12.8989 12.8989 12.9447 12.9447 13.7061 13.7061 13.8324 13.8324 14.2522 14.2522 14.4164 14.4164 14.4995 14.4995 14.7737 14.7737 14.8770 14.8770 14.9407 14.9407 14.9984 14.9984 15.3117 15.3117 15.9104 15.9104 16.3606 16.3606 16.4006 16.4006 16.8359 16.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9582 0.9582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0702 ( 10026 PWs) bands (ev): -3.2264 -3.2264 -3.1543 -3.1543 -2.9023 -2.9023 -2.6976 -2.6976 -2.5432 -2.5432 -2.3702 -2.3702 3.8527 3.8527 4.1146 4.1146 4.5232 4.5232 4.6502 4.6502 4.8344 4.8344 4.9169 4.9169 5.0944 5.0944 5.1928 5.1928 5.2293 5.2293 5.2814 5.2814 5.3375 5.3375 5.3567 5.3567 5.4465 5.4465 5.4757 5.4757 5.5775 5.5775 5.6669 5.6669 5.6849 5.6849 5.8385 5.8385 6.1443 6.1443 6.1994 6.1994 6.2744 6.2744 6.3877 6.3877 6.5843 6.5843 6.6102 6.6102 6.6910 6.6910 6.7141 6.7141 6.7947 6.7947 6.8280 6.8280 6.9036 6.9036 6.9692 6.9692 7.0335 7.0335 7.0574 7.0574 7.0734 7.0734 7.0872 7.0872 7.1208 7.1208 7.1810 7.1810 7.2092 7.2092 7.2738 7.2738 7.4052 7.4052 7.5227 7.5227 7.5616 7.5616 7.6537 7.6537 7.7258 7.7258 7.7740 7.7740 7.9472 7.9472 8.0279 8.0279 8.0677 8.0677 8.1468 8.1468 8.2169 8.2169 8.2937 8.2937 8.3212 8.3212 8.4663 8.4663 8.4966 8.4966 8.5586 8.5586 8.5708 8.5708 8.5995 8.5995 8.6724 8.6724 8.7161 8.7161 8.7419 8.7419 8.7779 8.7779 8.7952 8.7952 8.8182 8.8182 8.8655 8.8655 8.8973 8.8973 8.9715 8.9715 9.0480 9.0480 9.3639 9.3639 9.3944 9.3944 9.5146 9.5146 9.5368 9.5368 9.5653 9.5653 9.7046 9.7046 9.8253 9.8253 10.0476 10.0476 10.2101 10.2101 10.2654 10.2654 10.5220 10.5220 11.0417 11.0417 11.7737 11.7737 12.8346 12.8346 13.0950 13.0950 13.6420 13.6420 13.7108 13.7108 14.1664 14.1664 14.4821 14.4821 14.5110 14.5110 14.7757 14.7757 14.8730 14.8730 14.9536 14.9536 15.1173 15.1173 15.6557 15.6557 15.8232 15.8232 15.9261 15.9261 16.3295 16.3295 16.7763 16.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4094 0.4094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10057 PWs) bands (ev): -2.9566 -2.9566 -2.9198 -2.9198 -2.5888 -2.5888 -2.5141 -2.5141 -2.4359 -2.4359 -2.3527 -2.3527 3.9101 3.9101 3.9441 3.9441 4.1812 4.1812 4.2422 4.2422 4.5240 4.5240 4.6307 4.6307 4.9245 4.9245 5.0315 5.0315 5.1347 5.1347 5.1722 5.1722 5.2783 5.2783 5.3060 5.3060 5.3290 5.3290 5.3371 5.3371 5.4534 5.4534 5.4941 5.4941 5.6084 5.6084 5.7045 5.7045 6.1336 6.1336 6.2413 6.2413 6.3007 6.3007 6.3466 6.3466 6.5431 6.5431 6.5630 6.5630 6.7503 6.7503 6.8403 6.8403 6.8704 6.8704 6.9430 6.9430 6.9642 6.9642 7.0088 7.0088 7.0514 7.0514 7.0859 7.0859 7.1424 7.1424 7.1861 7.1861 7.2318 7.2318 7.2827 7.2827 7.3292 7.3292 7.3760 7.3760 7.4168 7.4168 7.4678 7.4678 7.6526 7.6526 7.6769 7.6769 7.7931 7.7931 7.8421 7.8421 7.9858 7.9858 8.0543 8.0543 8.0719 8.0719 8.1800 8.1800 8.1945 8.1945 8.2320 8.2320 8.2836 8.2836 8.3260 8.3260 8.3778 8.3778 8.3879 8.3879 8.5207 8.5207 8.5590 8.5590 8.6070 8.6070 8.6183 8.6183 8.6616 8.6616 8.6810 8.6810 8.7203 8.7203 8.7597 8.7597 8.7840 8.7840 8.8346 8.8346 8.8698 8.8698 8.9575 8.9575 9.4553 9.4553 9.5438 9.5438 9.5932 9.5932 9.6440 9.6440 9.7346 9.7346 9.7727 9.7727 9.9326 9.9326 9.9973 9.9973 10.0339 10.0339 10.0784 10.0784 10.2122 10.2122 10.4979 10.4979 12.1923 12.1923 12.9239 12.9239 13.1347 13.1347 13.1941 13.1941 13.4571 13.4571 13.7586 13.7586 14.1470 14.1470 14.2726 14.2726 14.7095 14.7095 14.8270 14.8270 14.8802 14.8802 15.1493 15.1493 15.4017 15.4017 15.6593 15.6593 16.0493 16.0493 16.3293 16.3293 16.5613 16.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.0702 ( 10045 PWs) bands (ev): -2.9561 -2.9561 -2.9204 -2.9204 -2.5887 -2.5887 -2.5139 -2.5139 -2.4361 -2.4361 -2.3527 -2.3527 3.8375 3.8375 4.0225 4.0225 4.2042 4.2042 4.3000 4.3000 4.4711 4.4711 4.5402 4.5402 4.9602 4.9602 5.0581 5.0581 5.1221 5.1221 5.2043 5.2043 5.2560 5.2560 5.2939 5.2939 5.3045 5.3045 5.3664 5.3664 5.4623 5.4623 5.5004 5.5004 5.6050 5.6050 5.7018 5.7018 6.1399 6.1399 6.2188 6.2188 6.2932 6.2932 6.3572 6.3572 6.5381 6.5381 6.5788 6.5788 6.7377 6.7377 6.8481 6.8481 6.8718 6.8718 6.9470 6.9470 6.9798 6.9798 7.0147 7.0147 7.0508 7.0508 7.0903 7.0903 7.1428 7.1428 7.1801 7.1801 7.2168 7.2168 7.2955 7.2955 7.3283 7.3283 7.3777 7.3777 7.4098 7.4098 7.4673 7.4673 7.6351 7.6351 7.6649 7.6649 7.7931 7.7931 7.8516 7.8516 7.9875 7.9875 8.0371 8.0371 8.0893 8.0893 8.1845 8.1845 8.1926 8.1926 8.2334 8.2334 8.2874 8.2874 8.3218 8.3218 8.3772 8.3772 8.3984 8.3984 8.5179 8.5179 8.5599 8.5599 8.5819 8.5819 8.6266 8.6266 8.6597 8.6597 8.6891 8.6891 8.7192 8.7192 8.7594 8.7594 8.7887 8.7887 8.8335 8.8335 8.8702 8.8702 8.9570 8.9570 9.4658 9.4658 9.5122 9.5122 9.6338 9.6338 9.6873 9.6873 9.7402 9.7402 9.7813 9.7813 9.8660 9.8660 9.9324 9.9324 10.0443 10.0443 10.0859 10.0859 10.1730 10.1730 10.5913 10.5913 12.1817 12.1817 12.9171 12.9171 13.1383 13.1383 13.2203 13.2203 13.4732 13.4732 13.7305 13.7305 14.0932 14.0932 14.2579 14.2579 14.5872 14.5872 14.8588 14.8588 15.0346 15.0346 15.1838 15.1838 15.3129 15.3129 15.7184 15.7184 16.1183 16.1183 16.3877 16.3877 16.4704 16.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 10064 PWs) bands (ev): -2.7731 -2.7731 -2.7577 -2.7577 -2.4300 -2.4300 -2.4143 -2.4143 -2.3308 -2.3308 -2.2853 -2.2853 4.0924 4.0924 4.1181 4.1181 4.3438 4.3438 4.4279 4.4279 4.4359 4.4359 4.5926 4.5926 4.9076 4.9076 5.0270 5.0270 5.1300 5.1300 5.1852 5.1852 5.2814 5.2814 5.3541 5.3541 5.4186 5.4186 5.5141 5.5141 5.5814 5.5814 5.5918 5.5918 5.6609 5.6609 5.7941 5.7941 6.1487 6.1487 6.1874 6.1874 6.2016 6.2016 6.2506 6.2506 6.3097 6.3097 6.3559 6.3559 6.8129 6.8129 6.8496 6.8496 6.9026 6.9026 6.9480 6.9480 7.0512 7.0512 7.0667 7.0667 7.1104 7.1104 7.1645 7.1645 7.2069 7.2069 7.2433 7.2433 7.3518 7.3518 7.4192 7.4192 7.4519 7.4519 7.4905 7.4905 7.5658 7.5658 7.6296 7.6296 7.6536 7.6536 7.6745 7.6745 7.7577 7.7577 7.8870 7.8870 7.8970 7.8970 7.9785 7.9785 8.0069 8.0069 8.0712 8.0712 8.0909 8.0909 8.1061 8.1061 8.2075 8.2075 8.2401 8.2401 8.2510 8.2510 8.3030 8.3030 8.3318 8.3318 8.4948 8.4948 8.5310 8.5310 8.5602 8.5602 8.5875 8.5875 8.6347 8.6347 8.6455 8.6455 8.7042 8.7042 8.7584 8.7584 8.8196 8.8196 8.8473 8.8473 8.9553 8.9553 9.0369 9.0369 9.0632 9.0632 9.3513 9.3513 9.3950 9.3950 9.4454 9.4454 9.4877 9.4877 9.5408 9.5408 9.5934 9.5934 9.6111 9.6111 9.7275 9.7275 9.7945 9.7945 9.9507 9.9507 11.7660 11.7660 11.9309 11.9309 12.4992 12.4992 12.5608 12.5608 12.8218 12.8218 13.0921 13.0921 13.6770 13.6770 14.0519 14.0519 14.6498 14.6498 14.6766 14.6766 14.6848 14.6848 14.8769 14.8769 15.1601 15.1601 15.6424 15.6424 16.1038 16.1038 16.4291 16.4291 16.9015 16.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.0702 ( 10072 PWs) bands (ev): -2.7730 -2.7730 -2.7578 -2.7578 -2.4303 -2.4303 -2.4139 -2.4139 -2.3308 -2.3308 -2.2853 -2.2853 4.0345 4.0345 4.2196 4.2196 4.3333 4.3333 4.3819 4.3819 4.4549 4.4549 4.5719 4.5719 4.8941 4.8941 5.0283 5.0283 5.1570 5.1570 5.2151 5.2151 5.2869 5.2869 5.3454 5.3454 5.4536 5.4536 5.5142 5.5142 5.5470 5.5470 5.5732 5.5732 5.6395 5.6395 5.7962 5.7962 6.1243 6.1243 6.1930 6.1930 6.2078 6.2078 6.2361 6.2361 6.3307 6.3307 6.3696 6.3696 6.8149 6.8149 6.8535 6.8535 6.9029 6.9029 6.9462 6.9462 7.0586 7.0586 7.0701 7.0701 7.1056 7.1056 7.1606 7.1606 7.2070 7.2070 7.2453 7.2453 7.3512 7.3512 7.4051 7.4051 7.4524 7.4524 7.5154 7.5154 7.5621 7.5621 7.5953 7.5953 7.6465 7.6465 7.7022 7.7022 7.7752 7.7752 7.8380 7.8380 7.9238 7.9238 7.9824 7.9824 8.0108 8.0108 8.0566 8.0566 8.0972 8.0972 8.1160 8.1160 8.1878 8.1878 8.2229 8.2229 8.2701 8.2701 8.3263 8.3263 8.3702 8.3702 8.4715 8.4715 8.5195 8.5195 8.5538 8.5538 8.5740 8.5740 8.6351 8.6351 8.6520 8.6520 8.7035 8.7035 8.7445 8.7445 8.8181 8.8181 8.8427 8.8427 8.9613 8.9613 9.0025 9.0025 9.1593 9.1593 9.3476 9.3476 9.3615 9.3615 9.4339 9.4339 9.4522 9.4522 9.5822 9.5822 9.6026 9.6026 9.6321 9.6321 9.7094 9.7094 9.7658 9.7658 9.9583 9.9583 11.8212 11.8212 11.9114 11.9114 12.2905 12.2905 12.4509 12.4509 13.0777 13.0777 13.4762 13.4762 13.6851 13.6851 13.8937 13.8937 14.2042 14.2042 14.5381 14.5381 14.8301 14.8301 14.9799 14.9799 15.1288 15.1288 15.8961 15.8961 16.0578 16.0578 16.2576 16.2576 17.0987 17.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0367 ev ! total energy = -1367.69973807 Ry Harris-Foulkes estimate = -1367.69973807 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -327.35300155 Ry hartree contribution = 354.21943179 Ry xc contribution = -433.19911944 Ry ewald contribution = -961.36674582 Ry smearing contrib. (-TS) = -0.00030305 Ry convergence has been achieved in 18 iterations Writing output data file CuAgS.save init_run : 4.86s CPU 5.03s WALL ( 1 calls) electrons : 276.21s CPU 278.46s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 4.42s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 242.91s CPU 244.91s WALL ( 19 calls) sum_band : 28.20s CPU 28.40s WALL ( 19 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.09s CPU 0.09s WALL ( 19 calls) newd : 5.02s CPU 5.08s WALL ( 19 calls) mix_rho : 0.12s CPU 0.12s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.79s WALL ( 468 calls) cegterg : 230.74s CPU 232.60s WALL ( 228 calls) Called by sum_band: sum_band:bec : 5.41s CPU 5.39s WALL ( 228 calls) addusdens : 2.60s CPU 2.62s WALL ( 19 calls) Called by *egterg: h_psi : 96.66s CPU 97.66s WALL ( 1066 calls) s_psi : 27.55s CPU 27.57s WALL ( 1066 calls) g_psi : 0.27s CPU 0.24s WALL ( 826 calls) cdiaghg : 77.28s CPU 78.20s WALL ( 1042 calls) cegterg:over : 12.11s CPU 12.07s WALL ( 826 calls) cegterg:upda : 9.02s CPU 9.08s WALL ( 826 calls) cegterg:last : 3.87s CPU 3.90s WALL ( 228 calls) cdiaghg:chol : 5.07s CPU 5.24s WALL ( 1042 calls) cdiaghg:inve : 4.24s CPU 4.18s WALL ( 1042 calls) cdiaghg:para : 7.50s CPU 7.41s WALL ( 2084 calls) Called by h_psi: h_psi:vloc : 53.94s CPU 54.72s WALL ( 1066 calls) h_psi:vnl : 42.08s CPU 42.24s WALL ( 1066 calls) add_vuspsi : 22.81s CPU 22.83s WALL ( 1066 calls) General routines calbec : 26.96s CPU 27.12s WALL ( 1294 calls) fft : 0.22s CPU 0.21s WALL ( 583 calls) ffts : 0.04s CPU 0.04s WALL ( 152 calls) fftw : 60.20s CPU 61.13s WALL ( 546708 calls) interpolate : 0.10s CPU 0.10s WALL ( 152 calls) Parallel routines fft_scatter : 26.85s CPU 27.36s WALL ( 547443 calls) PWSCF : 4m47.20s CPU 4m52.24s WALL This run was terminated on: 19:18:31 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=