Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44:35 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Ga.rel-pbe-dnl-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 161 47 13 8101 1280 196 Max 162 48 14 8104 1308 200 Sum 5809 1711 499 291693 46367 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.4783 a.u. unit-cell volume = 1069.3405 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.478285 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 291693 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 46367 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 322, 148) NL pseudopotentials 0.78 Mb ( 161, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 8104) G-vector shells 0.01 Mb ( 1334) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 322, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 123.98142, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 17.2 secs total energy = -1142.39469064 Ry Harris-Foulkes estimate = -1144.85672059 Ry estimated scf accuracy < 3.28663464 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 5.1 total cpu time spent up to now is 34.2 secs total energy = -1143.19915171 Ry Harris-Foulkes estimate = -1145.55015719 Ry estimated scf accuracy < 5.22564056 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 4.8 total cpu time spent up to now is 47.6 secs total energy = -1144.16448232 Ry Harris-Foulkes estimate = -1144.17489879 Ry estimated scf accuracy < 0.02449941 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 6.8 total cpu time spent up to now is 73.5 secs total energy = -1144.20238382 Ry Harris-Foulkes estimate = -1144.20622017 Ry estimated scf accuracy < 0.01006659 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 85.1 secs total energy = -1144.20353691 Ry Harris-Foulkes estimate = -1144.20396208 Ry estimated scf accuracy < 0.00094491 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 4.9 total cpu time spent up to now is 100.9 secs total energy = -1144.20381569 Ry Harris-Foulkes estimate = -1144.20383773 Ry estimated scf accuracy < 0.00005332 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 3.2 total cpu time spent up to now is 113.3 secs total energy = -1144.20382590 Ry Harris-Foulkes estimate = -1144.20383305 Ry estimated scf accuracy < 0.00001706 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.8 total cpu time spent up to now is 124.9 secs total energy = -1144.20383067 Ry Harris-Foulkes estimate = -1144.20383121 Ry estimated scf accuracy < 0.00000269 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.1 total cpu time spent up to now is 136.0 secs total energy = -1144.20383119 Ry Harris-Foulkes estimate = -1144.20383129 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.9 total cpu time spent up to now is 149.1 secs total energy = -1144.20383129 Ry Harris-Foulkes estimate = -1144.20383129 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-12, avg # of iterations = 3.6 total cpu time spent up to now is 164.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -9.6993 -9.6993 -8.5111 -8.5111 -8.4987 -8.4987 -8.4987 -8.4987 -8.4767 -8.4767 -8.4312 -8.4312 -8.4171 -8.4171 -8.4171 -8.4171 -4.7283 -4.7283 -4.7179 -4.7179 -4.7179 -4.7179 -4.6550 -4.6550 -4.6549 -4.6549 -4.4691 -4.4691 -4.4610 -4.4610 -4.4610 -4.4610 -4.2799 -4.2799 -4.2777 -4.2777 -4.2777 -4.2777 -4.2152 -4.2152 -4.1820 -4.1820 -4.1819 -4.1819 -4.1036 -4.1036 -4.0966 -4.0966 -4.0966 -4.0966 -3.8656 -3.8656 -3.8075 -3.8075 -3.8075 -3.8075 1.9082 1.9082 1.9082 1.9082 2.1283 2.1283 2.2315 2.2315 2.2315 2.2315 2.4121 2.4121 2.4121 2.4121 2.5878 2.5878 2.6406 2.6406 2.6638 2.6638 2.6791 2.6791 2.6791 2.6791 2.8276 2.8276 3.0233 3.0233 3.0233 3.0233 5.3039 5.3039 5.3039 5.3039 6.3664 6.3664 6.3827 6.3827 6.3827 6.3827 6.4405 6.4405 6.4741 6.4741 6.4741 6.4741 7.8428 7.8428 7.8559 7.8559 7.8559 7.8559 8.2828 8.2828 8.2828 8.2828 8.5585 8.5585 8.5711 8.5711 8.5711 8.5711 8.7415 8.7415 8.7415 8.7415 8.7732 8.7732 10.1367 10.1367 13.3059 13.3059 13.3317 13.3317 13.3317 13.3317 14.9606 14.9606 15.1670 15.1670 15.2083 15.2083 15.2083 15.2083 17.4176 17.4176 18.9364 18.9364 19.0299 19.0299 19.0299 19.0299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 5829 PWs) bands (ev): -9.6077 -9.6077 -8.6177 -8.6177 -8.5181 -8.5181 -8.5090 -8.5090 -8.4832 -8.4832 -8.4247 -8.4247 -8.4171 -8.4171 -8.4084 -8.4084 -4.7176 -4.7176 -4.7128 -4.7128 -4.6932 -4.6932 -4.6541 -4.6541 -4.6372 -4.6372 -4.4824 -4.4824 -4.4751 -4.4751 -4.4619 -4.4619 -4.2798 -4.2798 -4.2635 -4.2635 -4.2545 -4.2545 -4.2120 -4.2120 -4.1786 -4.1786 -4.1684 -4.1684 -4.1158 -4.1158 -4.1020 -4.1020 -4.0995 -4.0995 -3.8969 -3.8969 -3.8532 -3.8532 -3.8170 -3.8170 1.5935 1.5935 1.8993 1.8993 1.9262 1.9262 1.9861 1.9861 2.1492 2.1492 2.3580 2.3580 2.3802 2.3802 2.5266 2.5266 2.6370 2.6370 2.9283 2.9283 2.9645 2.9645 3.0472 3.0472 3.1017 3.1017 3.4468 3.4468 3.5445 3.5445 5.2657 5.2657 5.2820 5.2820 6.0653 6.0653 6.1988 6.1988 6.2060 6.2060 6.5216 6.5216 6.5378 6.5378 6.5554 6.5554 7.6650 7.6650 7.6768 7.6768 7.7547 7.7547 7.7693 7.7693 8.0766 8.0766 8.1049 8.1049 8.1761 8.1761 8.5340 8.5340 8.5403 8.5403 8.7441 8.7441 8.7750 8.7750 11.0526 11.0526 13.5478 13.5478 13.5906 13.5906 13.6006 13.6006 14.9389 14.9389 15.5018 15.5018 15.6386 15.6386 15.6619 15.6619 17.4062 17.4062 18.7919 18.7919 18.8704 18.8705 18.9030 18.9030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 5828 PWs) bands (ev): -9.3839 -9.3839 -8.8808 -8.8808 -8.5323 -8.5323 -8.5228 -8.5228 -8.4949 -8.4949 -8.4274 -8.4274 -8.4043 -8.4043 -8.3973 -8.3973 -4.7075 -4.7075 -4.7052 -4.7052 -4.6531 -4.6531 -4.6235 -4.6235 -4.5887 -4.5887 -4.5337 -4.5337 -4.5151 -4.5151 -4.4603 -4.4603 -4.2820 -4.2820 -4.2389 -4.2389 -4.2161 -4.2161 -4.1940 -4.1940 -4.1547 -4.1547 -4.1541 -4.1541 -4.1250 -4.1250 -4.1017 -4.1017 -4.1005 -4.1005 -3.9815 -3.9815 -3.9481 -3.9481 -3.8216 -3.8216 1.2993 1.2993 1.6620 1.6620 1.8959 1.8959 1.9108 1.9108 2.0022 2.0022 2.2895 2.2895 2.4422 2.4422 2.7238 2.7238 2.8572 2.8572 2.8887 2.8887 2.9898 2.9898 3.7281 3.7281 3.8318 3.8318 3.8777 3.8777 4.6439 4.6439 4.7688 4.7688 4.7958 4.7958 6.0236 6.0236 6.1765 6.1765 6.2100 6.2100 6.4154 6.4154 6.6484 6.6484 6.6767 6.6767 6.6923 6.6923 7.1147 7.1147 7.4029 7.4029 7.4152 7.4152 7.5644 7.5644 7.7487 7.7487 7.7756 7.7756 8.4839 8.4839 8.4886 8.4886 8.7426 8.7426 8.7833 8.7833 12.3659 12.3659 13.4988 13.4988 14.0515 14.0515 14.0621 14.0621 14.7746 14.7746 16.0669 16.0669 16.5562 16.5562 16.5674 16.5674 17.3770 17.3770 18.3891 18.3891 18.4826 18.4826 19.0880 19.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 5829 PWs) bands (ev): -9.6077 -9.6077 -8.6177 -8.6177 -8.5181 -8.5181 -8.5090 -8.5090 -8.4832 -8.4832 -8.4247 -8.4247 -8.4171 -8.4171 -8.4084 -8.4084 -4.7176 -4.7176 -4.7129 -4.7129 -4.6932 -4.6932 -4.6541 -4.6541 -4.6372 -4.6372 -4.4824 -4.4824 -4.4751 -4.4751 -4.4619 -4.4619 -4.2798 -4.2798 -4.2635 -4.2635 -4.2545 -4.2545 -4.2120 -4.2120 -4.1786 -4.1786 -4.1684 -4.1684 -4.1158 -4.1158 -4.1020 -4.1020 -4.0995 -4.0995 -3.8969 -3.8969 -3.8532 -3.8532 -3.8170 -3.8170 1.5935 1.5935 1.8993 1.8993 1.9262 1.9262 1.9861 1.9861 2.1492 2.1492 2.3580 2.3580 2.3802 2.3802 2.5266 2.5266 2.6369 2.6369 2.9283 2.9283 2.9645 2.9645 3.0472 3.0472 3.1017 3.1017 3.4468 3.4468 3.5445 3.5445 5.2657 5.2657 5.2820 5.2820 6.0653 6.0653 6.1988 6.1988 6.2060 6.2060 6.5216 6.5216 6.5378 6.5378 6.5554 6.5554 7.6650 7.6650 7.6768 7.6768 7.7547 7.7547 7.7693 7.7693 8.0766 8.0766 8.1049 8.1049 8.1761 8.1761 8.5340 8.5340 8.5403 8.5403 8.7441 8.7441 8.7750 8.7750 11.0526 11.0526 13.5478 13.5478 13.5906 13.5906 13.6006 13.6006 14.9389 14.9389 15.5018 15.5018 15.6386 15.6386 15.6619 15.6619 17.4062 17.4062 18.7919 18.7919 18.8705 18.8705 18.9030 18.9030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 5826 PWs) bands (ev): -9.5772 -9.5772 -8.6091 -8.6091 -8.5297 -8.5297 -8.5237 -8.5237 -8.4950 -8.4950 -8.4576 -8.4576 -8.4054 -8.4054 -8.4003 -8.4003 -4.7128 -4.7128 -4.7062 -4.7062 -4.6923 -4.6923 -4.6450 -4.6450 -4.6404 -4.6404 -4.4819 -4.4819 -4.4736 -4.4736 -4.4727 -4.4727 -4.2720 -4.2720 -4.2671 -4.2671 -4.2457 -4.2457 -4.2105 -4.2105 -4.1781 -4.1781 -4.1648 -4.1648 -4.1148 -4.1148 -4.1116 -4.1116 -4.0977 -4.0977 -3.9014 -3.9014 -3.8569 -3.8569 -3.8364 -3.8364 1.6439 1.6439 1.6450 1.6450 1.9291 1.9291 2.0104 2.0104 2.1658 2.1658 2.1865 2.1865 2.3511 2.3511 2.5533 2.5533 2.9227 2.9227 2.9615 2.9615 3.0729 3.0729 3.1148 3.1148 3.2710 3.2710 3.3378 3.3378 3.6825 3.6825 5.3090 5.3090 5.3679 5.3679 6.0692 6.0692 6.1554 6.1554 6.1562 6.1562 6.2279 6.2279 6.5961 6.5961 6.6142 6.6142 7.5025 7.5025 7.5190 7.5190 7.6028 7.6028 7.9328 7.9328 8.0050 8.0050 8.0262 8.0262 8.3091 8.3091 8.4596 8.4596 8.4615 8.4615 8.6268 8.6268 8.6331 8.6331 11.3126 11.3126 13.4593 13.4593 13.7642 13.7642 13.7739 13.7739 15.4315 15.4315 15.5173 15.5173 15.5915 15.5915 15.6048 15.6048 17.5029 17.5029 18.5058 18.5058 18.9860 18.9860 19.0348 19.0348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 5823 PWs) bands (ev): -9.3911 -9.3911 -8.7926 -8.7926 -8.6020 -8.6020 -8.5385 -8.5385 -8.5070 -8.5070 -8.4293 -8.4293 -8.3979 -8.3979 -8.3903 -8.3903 -4.7017 -4.7017 -4.6975 -4.6975 -4.6542 -4.6542 -4.6363 -4.6363 -4.6000 -4.6000 -4.5229 -4.5229 -4.4990 -4.4990 -4.4737 -4.4737 -4.2701 -4.2701 -4.2443 -4.2443 -4.2148 -4.2148 -4.1970 -4.1970 -4.1665 -4.1665 -4.1451 -4.1451 -4.1317 -4.1317 -4.1130 -4.1130 -4.0961 -4.0961 -3.9722 -3.9722 -3.9168 -3.9168 -3.8559 -3.8559 1.3319 1.3319 1.5200 1.5200 1.8363 1.8363 1.9758 1.9758 2.1559 2.1559 2.2544 2.2544 2.4126 2.4126 2.5844 2.5844 2.8537 2.8537 2.8719 2.8719 3.2183 3.2183 3.7144 3.7144 3.8164 3.8164 4.0339 4.0339 4.3361 4.3361 5.0916 5.0916 5.2443 5.2443 5.6322 5.6322 5.8435 5.8435 6.2810 6.2810 6.3457 6.3457 6.5521 6.5521 6.7912 6.7912 6.8626 6.8626 7.0198 7.0198 7.2195 7.2195 7.5281 7.5281 7.6056 7.6056 7.8032 7.8032 8.0370 8.0370 8.3421 8.3421 8.4049 8.4049 8.5178 8.5178 8.6561 8.6561 12.3402 12.3402 13.6975 13.6975 14.0485 14.0485 14.1606 14.1606 15.1339 15.1339 15.9911 15.9911 16.3168 16.3168 16.7130 16.7130 17.4951 17.4951 18.1337 18.1337 18.9083 18.9083 19.1161 19.1161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 5799 PWs) bands (ev): -9.2591 -9.2591 -8.9296 -8.9296 -8.6490 -8.6490 -8.5348 -8.5348 -8.5092 -8.5092 -8.4020 -8.4020 -8.3951 -8.3951 -8.3887 -8.3887 -4.7003 -4.7003 -4.6918 -4.6918 -4.6492 -4.6492 -4.6049 -4.6049 -4.5761 -4.5761 -4.5500 -4.5500 -4.5249 -4.5249 -4.4722 -4.4722 -4.2702 -4.2702 -4.2277 -4.2277 -4.2028 -4.2028 -4.1887 -4.1887 -4.1733 -4.1733 -4.1506 -4.1506 -4.1337 -4.1337 -4.1014 -4.1014 -4.0682 -4.0682 -4.0060 -4.0060 -3.9689 -3.9689 -3.8572 -3.8572 1.2224 1.2224 1.5200 1.5200 1.7883 1.7883 1.9622 1.9622 2.1675 2.1675 2.3265 2.3265 2.4461 2.4461 2.6940 2.6940 2.7556 2.7556 2.8152 2.8152 3.2242 3.2242 3.9976 3.9976 4.0944 4.0944 4.3586 4.3586 4.7514 4.7514 4.7780 4.7780 5.0457 5.0457 5.5519 5.5519 5.8408 5.8408 6.1303 6.1303 6.2970 6.2970 6.3120 6.3120 6.5564 6.5564 7.0167 7.0167 7.0720 7.0720 7.3288 7.3288 7.4848 7.4848 7.5276 7.5276 7.6282 7.6282 7.6733 7.6733 8.1304 8.1304 8.3992 8.3992 8.4521 8.4521 8.7663 8.7663 13.0330 13.0330 13.5128 13.5128 14.1002 14.1002 14.2267 14.2267 15.0738 15.0738 15.9893 15.9893 17.0186 17.0186 17.2038 17.2038 17.4910 17.4910 18.1289 18.1289 18.4473 18.4473 18.9300 18.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 5821 PWs) bands (ev): -9.4681 -9.4681 -8.7197 -8.7197 -8.6153 -8.6153 -8.5197 -8.5197 -8.4958 -8.4958 -8.4092 -8.4092 -8.4048 -8.4048 -8.3966 -8.3966 -4.7087 -4.7087 -4.6991 -4.6991 -4.6655 -4.6655 -4.6485 -4.6485 -4.6090 -4.6090 -4.5137 -4.5137 -4.4851 -4.4851 -4.4695 -4.4695 -4.2728 -4.2728 -4.2492 -4.2492 -4.2266 -4.2266 -4.2054 -4.2054 -4.1743 -4.1743 -4.1443 -4.1443 -4.1339 -4.1339 -4.1104 -4.1104 -4.0938 -4.0938 -3.9558 -3.9558 -3.8866 -3.8866 -3.8457 -3.8457 1.3714 1.3714 1.6869 1.6869 1.7882 1.7882 1.9806 1.9806 2.1753 2.1753 2.2983 2.2983 2.5133 2.5133 2.5698 2.5698 2.7035 2.7035 2.9079 2.9079 2.9510 2.9510 3.3835 3.3835 3.8074 3.8074 3.9623 3.9623 4.0480 4.0480 5.1500 5.1500 5.2604 5.2604 5.3761 5.3761 6.2975 6.2975 6.3405 6.3405 6.4595 6.4595 6.4947 6.4947 6.6675 6.6675 6.9941 6.9941 7.2772 7.2772 7.4213 7.4213 7.6450 7.6450 7.7533 7.7533 7.9099 7.9099 8.1110 8.1110 8.3623 8.3623 8.3820 8.3820 8.4947 8.4947 8.8177 8.8177 11.9378 11.9378 13.7544 13.7544 13.8712 13.8712 13.9710 13.9710 15.0851 15.0851 15.4440 15.4440 16.3938 16.3938 16.4780 16.4780 17.3382 17.3382 18.5013 18.5013 18.6437 18.6437 19.0216 19.0216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 5828 PWs) bands (ev): -9.3839 -9.3839 -8.8808 -8.8808 -8.5323 -8.5323 -8.5228 -8.5228 -8.4949 -8.4949 -8.4274 -8.4274 -8.4043 -8.4043 -8.3973 -8.3973 -4.7075 -4.7075 -4.7052 -4.7052 -4.6531 -4.6531 -4.6235 -4.6235 -4.5887 -4.5887 -4.5337 -4.5337 -4.5151 -4.5151 -4.4603 -4.4603 -4.2820 -4.2820 -4.2389 -4.2389 -4.2161 -4.2161 -4.1939 -4.1939 -4.1547 -4.1547 -4.1542 -4.1542 -4.1250 -4.1250 -4.1017 -4.1017 -4.1005 -4.1005 -3.9816 -3.9816 -3.9481 -3.9481 -3.8216 -3.8216 1.2993 1.2993 1.6620 1.6620 1.8959 1.8959 1.9108 1.9108 2.0022 2.0022 2.2895 2.2895 2.4422 2.4422 2.7238 2.7238 2.8572 2.8572 2.8887 2.8887 2.9898 2.9898 3.7281 3.7281 3.8318 3.8318 3.8777 3.8777 4.6439 4.6439 4.7688 4.7688 4.7958 4.7958 6.0236 6.0236 6.1765 6.1765 6.2100 6.2100 6.4154 6.4154 6.6484 6.6484 6.6767 6.6767 6.6923 6.6923 7.1147 7.1147 7.4029 7.4029 7.4152 7.4152 7.5644 7.5644 7.7487 7.7487 7.7756 7.7756 8.4839 8.4839 8.4886 8.4886 8.7426 8.7426 8.7833 8.7833 12.3659 12.3659 13.4988 13.4988 14.0515 14.0515 14.0621 14.0621 14.7746 14.7746 16.0669 16.0669 16.5562 16.5562 16.5673 16.5673 17.3770 17.3770 18.3891 18.3891 18.4826 18.4826 19.0880 19.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5823 PWs) bands (ev): -9.3911 -9.3911 -8.7926 -8.7926 -8.6020 -8.6020 -8.5385 -8.5385 -8.5070 -8.5070 -8.4293 -8.4293 -8.3979 -8.3979 -8.3903 -8.3903 -4.7017 -4.7017 -4.6975 -4.6975 -4.6543 -4.6543 -4.6363 -4.6363 -4.5999 -4.5999 -4.5229 -4.5229 -4.4990 -4.4990 -4.4737 -4.4737 -4.2701 -4.2701 -4.2443 -4.2443 -4.2149 -4.2149 -4.1970 -4.1970 -4.1665 -4.1665 -4.1451 -4.1451 -4.1317 -4.1317 -4.1130 -4.1130 -4.0961 -4.0961 -3.9722 -3.9722 -3.9168 -3.9168 -3.8559 -3.8559 1.3319 1.3319 1.5200 1.5200 1.8363 1.8363 1.9758 1.9758 2.1559 2.1559 2.2544 2.2544 2.4126 2.4126 2.5844 2.5844 2.8537 2.8537 2.8719 2.8719 3.2183 3.2183 3.7144 3.7144 3.8164 3.8164 4.0339 4.0339 4.3361 4.3361 5.0916 5.0916 5.2443 5.2443 5.6322 5.6322 5.8435 5.8435 6.2810 6.2810 6.3457 6.3457 6.5521 6.5521 6.7912 6.7912 6.8626 6.8626 7.0198 7.0198 7.2195 7.2195 7.5281 7.5281 7.6056 7.6056 7.8032 7.8032 8.0370 8.0370 8.3421 8.3421 8.4049 8.4049 8.5178 8.5178 8.6561 8.6561 12.3402 12.3402 13.6976 13.6976 14.0485 14.0485 14.1606 14.1606 15.1339 15.1339 15.9911 15.9911 16.3168 16.3168 16.7130 16.7130 17.4951 17.4951 18.1337 18.1337 18.9083 18.9083 19.1161 19.1162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 5814 PWs) bands (ev): -9.2618 -9.2618 -8.8888 -8.8888 -8.5542 -8.5542 -8.5477 -8.5477 -8.5308 -8.5308 -8.5179 -8.5179 -8.3902 -8.3902 -8.3840 -8.3840 -4.6940 -4.6940 -4.6907 -4.6907 -4.6339 -4.6339 -4.6199 -4.6199 -4.5960 -4.5960 -4.5308 -4.5308 -4.5019 -4.5019 -4.5017 -4.5017 -4.2588 -4.2588 -4.2540 -4.2540 -4.1877 -4.1877 -4.1669 -4.1669 -4.1644 -4.1644 -4.1470 -4.1470 -4.1403 -4.1403 -4.1076 -4.1076 -4.1048 -4.1048 -4.0053 -4.0053 -3.9209 -3.9209 -3.8981 -3.8981 1.3415 1.3415 1.3665 1.3665 1.7582 1.7582 1.7936 1.7936 2.2690 2.2690 2.2964 2.2964 2.5133 2.5133 2.5988 2.5988 2.7806 2.7806 2.7940 2.7940 3.9276 3.9276 3.9424 3.9424 4.0337 4.0337 4.1603 4.1603 4.4031 4.4031 5.3302 5.3302 5.4441 5.4441 5.7246 5.7246 5.7744 5.7744 5.9746 5.9746 5.9968 5.9968 6.4057 6.4057 6.6186 6.6186 6.6559 6.6559 6.9931 6.9931 7.0463 7.0463 7.0593 7.0593 7.1399 7.1399 8.1086 8.1086 8.1241 8.1241 8.1472 8.1472 8.2714 8.2714 8.4928 8.4928 8.4993 8.4993 12.8517 12.8517 13.5859 13.5859 14.3828 14.3828 14.3845 14.3845 15.8558 15.8558 16.2212 16.2212 16.5706 16.5706 16.5740 16.5740 17.8642 17.8642 17.8794 17.8794 19.3495 19.3497 19.4027 19.4027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 5830 PWs) bands (ev): -9.0991 -9.0991 -9.0236 -9.0236 -8.6853 -8.6853 -8.5488 -8.5488 -8.5271 -8.5271 -8.4289 -8.4289 -8.3883 -8.3883 -8.3862 -8.3862 -4.6929 -4.6929 -4.6844 -4.6844 -4.6301 -4.6301 -4.6061 -4.6061 -4.5820 -4.5820 -4.5448 -4.5448 -4.5216 -4.5216 -4.4975 -4.4975 -4.2587 -4.2587 -4.2357 -4.2357 -4.1845 -4.1845 -4.1808 -4.1808 -4.1577 -4.1577 -4.1526 -4.1526 -4.1434 -4.1434 -4.1105 -4.1105 -4.0688 -4.0688 -4.0210 -4.0210 -3.9530 -3.9530 -3.9064 -3.9064 1.2178 1.2178 1.3825 1.3825 1.7498 1.7498 1.9318 1.9318 2.2471 2.2471 2.2964 2.2964 2.5627 2.5627 2.6590 2.6590 2.6858 2.6858 2.7265 2.7265 3.6487 3.6487 4.1488 4.1488 4.2942 4.2942 4.6893 4.6893 4.8659 4.8659 5.0298 5.0298 5.1337 5.1337 5.6012 5.6012 5.6911 5.6911 5.7988 5.7988 6.0206 6.0206 6.1565 6.1565 6.3514 6.3514 6.7635 6.7635 7.0687 7.0687 7.1634 7.1634 7.2176 7.2176 7.3855 7.3855 7.7538 7.7538 7.9545 7.9545 8.0766 8.0766 8.2197 8.2197 8.2992 8.2992 8.6366 8.6366 13.4558 13.4558 13.5094 13.5094 14.2214 14.2214 14.4239 14.4239 15.5602 15.5602 16.0744 16.0744 17.1457 17.1457 17.4107 17.4107 17.8342 17.8342 17.8966 17.8966 18.6276 18.6276 19.0536 19.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 5799 PWs) bands (ev): -9.2591 -9.2591 -8.9296 -8.9296 -8.6490 -8.6490 -8.5348 -8.5348 -8.5092 -8.5092 -8.4020 -8.4020 -8.3951 -8.3951 -8.3887 -8.3887 -4.7003 -4.7003 -4.6918 -4.6918 -4.6492 -4.6492 -4.6049 -4.6049 -4.5761 -4.5761 -4.5500 -4.5500 -4.5249 -4.5249 -4.4722 -4.4722 -4.2702 -4.2702 -4.2277 -4.2277 -4.2028 -4.2028 -4.1887 -4.1887 -4.1733 -4.1733 -4.1506 -4.1506 -4.1337 -4.1337 -4.1014 -4.1014 -4.0682 -4.0682 -4.0060 -4.0060 -3.9689 -3.9689 -3.8572 -3.8572 1.2224 1.2224 1.5200 1.5200 1.7883 1.7883 1.9622 1.9622 2.1675 2.1675 2.3265 2.3265 2.4461 2.4461 2.6940 2.6940 2.7556 2.7556 2.8152 2.8152 3.2242 3.2242 3.9976 3.9976 4.0944 4.0944 4.3586 4.3586 4.7514 4.7514 4.7780 4.7780 5.0457 5.0457 5.5519 5.5519 5.8408 5.8408 6.1303 6.1303 6.2970 6.2970 6.3120 6.3120 6.5564 6.5564 7.0167 7.0167 7.0720 7.0720 7.3288 7.3288 7.4848 7.4848 7.5276 7.5276 7.6282 7.6282 7.6733 7.6733 8.1304 8.1304 8.3992 8.3992 8.4521 8.4521 8.7663 8.7663 13.0330 13.0330 13.5128 13.5128 14.1002 14.1002 14.2267 14.2267 15.0738 15.0738 15.9893 15.9893 17.0186 17.0186 17.2037 17.2037 17.4910 17.4910 18.1289 18.1289 18.4473 18.4473 18.9300 18.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 5823 PWs) bands (ev): -9.3911 -9.3911 -8.7926 -8.7926 -8.6020 -8.6020 -8.5385 -8.5385 -8.5070 -8.5070 -8.4293 -8.4293 -8.3979 -8.3979 -8.3903 -8.3903 -4.7017 -4.7017 -4.6975 -4.6975 -4.6542 -4.6542 -4.6363 -4.6363 -4.5999 -4.5999 -4.5229 -4.5229 -4.4990 -4.4990 -4.4737 -4.4737 -4.2701 -4.2701 -4.2443 -4.2443 -4.2148 -4.2148 -4.1970 -4.1970 -4.1665 -4.1665 -4.1451 -4.1451 -4.1317 -4.1317 -4.1130 -4.1130 -4.0961 -4.0961 -3.9722 -3.9722 -3.9168 -3.9168 -3.8559 -3.8559 1.3319 1.3319 1.5200 1.5200 1.8363 1.8363 1.9758 1.9758 2.1559 2.1559 2.2544 2.2544 2.4126 2.4126 2.5844 2.5844 2.8537 2.8537 2.8719 2.8719 3.2183 3.2183 3.7144 3.7144 3.8164 3.8164 4.0339 4.0339 4.3361 4.3361 5.0916 5.0916 5.2443 5.2443 5.6322 5.6322 5.8435 5.8435 6.2810 6.2810 6.3457 6.3457 6.5521 6.5521 6.7912 6.7912 6.8626 6.8626 7.0198 7.0198 7.2195 7.2195 7.5281 7.5281 7.6056 7.6056 7.8032 7.8032 8.0370 8.0370 8.3421 8.3421 8.4049 8.4049 8.5178 8.5178 8.6561 8.6561 12.3402 12.3402 13.6975 13.6975 14.0485 14.0485 14.1606 14.1606 15.1339 15.1339 15.9911 15.9911 16.3168 16.3168 16.7130 16.7130 17.4951 17.4951 18.1337 18.1337 18.9083 18.9083 19.1162 19.1162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5821 PWs) bands (ev): -9.4681 -9.4681 -8.7197 -8.7197 -8.6153 -8.6153 -8.5197 -8.5197 -8.4958 -8.4958 -8.4092 -8.4092 -8.4048 -8.4048 -8.3966 -8.3966 -4.7087 -4.7087 -4.6991 -4.6991 -4.6655 -4.6655 -4.6485 -4.6485 -4.6090 -4.6090 -4.5137 -4.5137 -4.4851 -4.4851 -4.4695 -4.4695 -4.2728 -4.2728 -4.2492 -4.2492 -4.2266 -4.2266 -4.2054 -4.2054 -4.1743 -4.1743 -4.1443 -4.1443 -4.1339 -4.1339 -4.1104 -4.1104 -4.0938 -4.0938 -3.9558 -3.9558 -3.8866 -3.8866 -3.8457 -3.8457 1.3714 1.3714 1.6869 1.6869 1.7882 1.7882 1.9806 1.9806 2.1753 2.1753 2.2983 2.2983 2.5133 2.5133 2.5698 2.5698 2.7035 2.7035 2.9079 2.9079 2.9510 2.9510 3.3835 3.3835 3.8074 3.8074 3.9623 3.9623 4.0480 4.0480 5.1500 5.1500 5.2604 5.2604 5.3761 5.3761 6.2975 6.2975 6.3405 6.3405 6.4595 6.4595 6.4947 6.4947 6.6675 6.6675 6.9941 6.9941 7.2772 7.2772 7.4213 7.4213 7.6450 7.6450 7.7533 7.7533 7.9099 7.9099 8.1110 8.1110 8.3623 8.3623 8.3820 8.3820 8.4947 8.4947 8.8177 8.8177 11.9378 11.9378 13.7544 13.7544 13.8711 13.8711 13.9710 13.9710 15.0851 15.0851 15.4440 15.4440 16.3938 16.3938 16.4780 16.4780 17.3382 17.3382 18.5013 18.5013 18.6437 18.6437 19.0216 19.0216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 5811 PWs) bands (ev): -9.1989 -9.1989 -8.9212 -8.9212 -8.6806 -8.6806 -8.6196 -8.6196 -8.4608 -8.4608 -8.4194 -8.4194 -8.3933 -8.3933 -8.3861 -8.3861 -4.6939 -4.6939 -4.6855 -4.6855 -4.6378 -4.6378 -4.6188 -4.6188 -4.5647 -4.5647 -4.5601 -4.5601 -4.5112 -4.5112 -4.4906 -4.4906 -4.2571 -4.2571 -4.2327 -4.2327 -4.2015 -4.2015 -4.1809 -4.1809 -4.1648 -4.1648 -4.1578 -4.1578 -4.1377 -4.1377 -4.1124 -4.1124 -4.0558 -4.0558 -4.0211 -4.0211 -3.9424 -3.9424 -3.8998 -3.8998 1.2211 1.2211 1.3861 1.3861 1.8576 1.8576 1.9940 1.9940 2.1615 2.1615 2.2763 2.2763 2.5351 2.5351 2.5765 2.5765 2.7336 2.7336 2.7874 2.7874 3.4939 3.4939 3.9102 3.9102 4.4024 4.4024 4.6195 4.6195 4.7635 4.7635 5.1090 5.1090 5.1828 5.1828 5.2878 5.2878 5.7130 5.7130 5.8808 5.8808 5.9476 5.9476 6.1854 6.1854 6.7634 6.7634 6.8728 6.8728 7.1461 7.1461 7.2264 7.2264 7.3875 7.3875 7.4415 7.4415 7.6833 7.6833 7.8528 7.8528 8.0195 8.0195 8.2031 8.2031 8.4466 8.4466 8.6009 8.6009 13.1741 13.1741 13.7586 13.7586 14.1781 14.1781 14.2479 14.2479 15.4204 15.4204 15.8345 15.8345 17.3708 17.3708 17.4623 17.4623 17.5729 17.5729 17.8769 17.8769 18.7245 18.7245 18.7816 18.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 5799 PWs) bands (ev): -9.2591 -9.2591 -8.9296 -8.9296 -8.6490 -8.6490 -8.5348 -8.5348 -8.5092 -8.5092 -8.4020 -8.4020 -8.3951 -8.3951 -8.3887 -8.3887 -4.7003 -4.7003 -4.6918 -4.6918 -4.6492 -4.6492 -4.6049 -4.6049 -4.5761 -4.5761 -4.5500 -4.5500 -4.5249 -4.5249 -4.4722 -4.4722 -4.2702 -4.2702 -4.2277 -4.2277 -4.2028 -4.2028 -4.1887 -4.1887 -4.1733 -4.1733 -4.1506 -4.1506 -4.1337 -4.1337 -4.1014 -4.1014 -4.0682 -4.0682 -4.0060 -4.0060 -3.9689 -3.9689 -3.8572 -3.8572 1.2224 1.2224 1.5200 1.5200 1.7883 1.7883 1.9622 1.9622 2.1675 2.1675 2.3265 2.3265 2.4461 2.4461 2.6940 2.6940 2.7556 2.7556 2.8152 2.8152 3.2242 3.2242 3.9976 3.9976 4.0944 4.0944 4.3586 4.3586 4.7514 4.7514 4.7780 4.7780 5.0457 5.0457 5.5519 5.5519 5.8408 5.8408 6.1303 6.1303 6.2970 6.2970 6.3120 6.3120 6.5564 6.5564 7.0167 7.0167 7.0720 7.0720 7.3288 7.3288 7.4848 7.4848 7.5276 7.5276 7.6282 7.6282 7.6733 7.6733 8.1304 8.1304 8.3992 8.3992 8.4521 8.4521 8.7663 8.7663 13.0330 13.0330 13.5128 13.5128 14.1002 14.1002 14.2267 14.2267 15.0738 15.0738 15.9893 15.9893 17.0186 17.0186 17.2038 17.2038 17.4910 17.4910 18.1289 18.1289 18.4473 18.4473 18.9300 18.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 5811 PWs) bands (ev): -9.1989 -9.1989 -8.9212 -8.9212 -8.6806 -8.6806 -8.6196 -8.6196 -8.4608 -8.4608 -8.4194 -8.4194 -8.3933 -8.3933 -8.3861 -8.3861 -4.6939 -4.6939 -4.6855 -4.6855 -4.6378 -4.6378 -4.6188 -4.6188 -4.5647 -4.5647 -4.5601 -4.5601 -4.5112 -4.5112 -4.4906 -4.4906 -4.2571 -4.2571 -4.2327 -4.2327 -4.2015 -4.2015 -4.1809 -4.1809 -4.1648 -4.1648 -4.1578 -4.1578 -4.1377 -4.1377 -4.1124 -4.1124 -4.0558 -4.0558 -4.0211 -4.0211 -3.9424 -3.9424 -3.8998 -3.8998 1.2211 1.2211 1.3861 1.3861 1.8576 1.8576 1.9940 1.9940 2.1615 2.1615 2.2763 2.2763 2.5351 2.5351 2.5765 2.5765 2.7336 2.7336 2.7874 2.7874 3.4939 3.4939 3.9102 3.9102 4.4024 4.4024 4.6195 4.6195 4.7635 4.7635 5.1090 5.1090 5.1828 5.1828 5.2878 5.2878 5.7130 5.7130 5.8808 5.8808 5.9476 5.9476 6.1854 6.1854 6.7634 6.7634 6.8728 6.8728 7.1461 7.1461 7.2264 7.2264 7.3875 7.3875 7.4415 7.4415 7.6833 7.6833 7.8528 7.8528 8.0195 8.0195 8.2031 8.2031 8.4466 8.4466 8.6009 8.6009 13.1741 13.1741 13.7586 13.7586 14.1781 14.1781 14.2479 14.2479 15.4204 15.4204 15.8345 15.8345 17.3708 17.3708 17.4623 17.4623 17.5729 17.5729 17.8769 17.8769 18.7245 18.7245 18.7816 18.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5830 PWs) bands (ev): -9.0991 -9.0991 -9.0236 -9.0236 -8.6853 -8.6853 -8.5488 -8.5488 -8.5271 -8.5271 -8.4289 -8.4289 -8.3883 -8.3883 -8.3862 -8.3862 -4.6929 -4.6929 -4.6844 -4.6844 -4.6301 -4.6301 -4.6061 -4.6061 -4.5820 -4.5820 -4.5448 -4.5448 -4.5216 -4.5216 -4.4975 -4.4975 -4.2587 -4.2587 -4.2357 -4.2357 -4.1845 -4.1845 -4.1808 -4.1808 -4.1577 -4.1577 -4.1526 -4.1526 -4.1434 -4.1434 -4.1105 -4.1105 -4.0687 -4.0687 -4.0210 -4.0210 -3.9530 -3.9530 -3.9064 -3.9064 1.2178 1.2178 1.3825 1.3825 1.7497 1.7497 1.9318 1.9318 2.2472 2.2472 2.2964 2.2964 2.5627 2.5627 2.6590 2.6590 2.6858 2.6858 2.7265 2.7265 3.6487 3.6487 4.1488 4.1488 4.2942 4.2942 4.6893 4.6893 4.8659 4.8659 5.0298 5.0298 5.1337 5.1337 5.6012 5.6012 5.6911 5.6911 5.7988 5.7988 6.0206 6.0206 6.1565 6.1565 6.3514 6.3514 6.7635 6.7635 7.0687 7.0687 7.1634 7.1634 7.2176 7.2176 7.3855 7.3855 7.7538 7.7538 7.9545 7.9545 8.0766 8.0766 8.2197 8.2197 8.2992 8.2992 8.6366 8.6366 13.4558 13.4558 13.5094 13.5094 14.2214 14.2214 14.4239 14.4239 15.5602 15.5602 16.0744 16.0744 17.1457 17.1457 17.4107 17.4107 17.8342 17.8342 17.8966 17.8966 18.6276 18.6276 19.0536 19.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.4074 ev ! total energy = -1144.20383129 Ry Harris-Foulkes estimate = -1144.20383130 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -454.76580416 Ry hartree contribution = 349.71242143 Ry xc contribution = -280.58211341 Ry ewald contribution = -758.56833515 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdxGaO2x2.save init_run : 4.13s CPU 4.37s WALL ( 1 calls) electrons : 152.73s CPU 157.76s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 3.39s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 131.87s CPU 133.70s WALL ( 11 calls) sum_band : 18.00s CPU 19.44s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.22s CPU 0.22s WALL ( 12 calls) newd : 2.56s CPU 4.33s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 437 calls) cegterg : 129.14s CPU 130.39s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.80s WALL ( 209 calls) addusdens : 2.05s CPU 3.35s WALL ( 11 calls) Called by *egterg: h_psi : 67.95s CPU 68.56s WALL ( 1098 calls) s_psi : 7.26s CPU 7.32s WALL ( 1098 calls) g_psi : 0.10s CPU 0.11s WALL ( 870 calls) cdiaghg : 43.43s CPU 44.06s WALL ( 1079 calls) cegterg:over : 4.88s CPU 4.84s WALL ( 870 calls) cegterg:upda : 3.98s CPU 4.02s WALL ( 870 calls) cegterg:last : 1.49s CPU 1.45s WALL ( 214 calls) cdiaghg:chol : 2.78s CPU 2.85s WALL ( 1079 calls) cdiaghg:inve : 2.14s CPU 2.17s WALL ( 1079 calls) cdiaghg:para : 3.87s CPU 3.97s WALL ( 2158 calls) Called by h_psi: h_psi:vloc : 55.37s CPU 55.93s WALL ( 1098 calls) h_psi:vnl : 12.35s CPU 12.40s WALL ( 1098 calls) add_vuspsi : 6.52s CPU 6.53s WALL ( 1098 calls) General routines calbec : 7.87s CPU 7.92s WALL ( 1307 calls) fft : 0.65s CPU 0.70s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 57.59s CPU 58.29s WALL ( 412252 calls) interpolate : 0.15s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 16.55s CPU 17.44s WALL ( 412700 calls) PWSCF : 2m41.75s CPU 2m49.76s WALL This run was terminated on: 16:47:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=