Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57: 2 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 66 46 13 2076 1238 185 Max 67 47 14 2080 1249 188 Sum 2383 1675 475 74789 44721 6699 bravais-lattice index = 14 lattice parameter (alat) = 10.3689 a.u. unit-cell volume = 771.5546 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.368927 celldm(2)= 1.000000 celldm(3)= 0.799162 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.799162 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.251311 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Ir 17.00 192.21700 Ir( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3995808 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3995808 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 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 0.2502623), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5005245), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2502623), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5005245), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2502623), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5005245), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2502623), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5005245), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2502623), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5005245), wk = 0.0960000 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 = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 74789 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 44721 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 310, 156) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2078) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 310, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.29 Mb ( 272, 2, 156) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 129.99729, renormalised to 130.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 1.9 total cpu time spent up to now is 19.8 secs total energy = -1630.73976679 Ry Harris-Foulkes estimate = -1630.99919456 Ry estimated scf accuracy < 0.37084933 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -1630.46190197 Ry Harris-Foulkes estimate = -1631.21089273 Ry estimated scf accuracy < 2.65453602 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs total energy = -1630.82191855 Ry Harris-Foulkes estimate = -1630.96382917 Ry estimated scf accuracy < 0.69322593 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs total energy = -1630.89349199 Ry Harris-Foulkes estimate = -1630.89669081 Ry estimated scf accuracy < 0.01039488 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-06, avg # of iterations = 2.9 total cpu time spent up to now is 53.9 secs total energy = -1630.89504726 Ry Harris-Foulkes estimate = -1630.89555837 Ry estimated scf accuracy < 0.00186146 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 2.5 total cpu time spent up to now is 61.3 secs total energy = -1630.89529196 Ry Harris-Foulkes estimate = -1630.89529834 Ry estimated scf accuracy < 0.00002394 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.3 secs total energy = -1630.89529528 Ry Harris-Foulkes estimate = -1630.89529541 Ry estimated scf accuracy < 0.00000086 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-10, avg # of iterations = 2.5 total cpu time spent up to now is 75.7 secs total energy = -1630.89529539 Ry Harris-Foulkes estimate = -1630.89529540 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-12, avg # of iterations = 2.1 total cpu time spent up to now is 83.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5611 PWs) bands (ev): -67.4248 -67.4248 -67.3844 -67.3844 -67.3844 -67.3844 -67.3784 -67.3784 -67.3614 -67.3614 -67.3614 -67.3614 -36.3135 -36.3135 -36.3105 -36.3105 -34.2888 -34.2888 -34.2877 -34.2877 -34.2430 -34.2430 -34.2294 -34.2294 -34.2285 -34.2285 -34.1133 -34.1133 -20.9955 -20.9955 -20.9438 -20.9438 -20.9386 -20.9386 -20.8645 -20.8645 -20.8453 -20.8453 -20.7509 -20.7509 -20.7506 -20.7506 -20.7021 -20.7021 -20.4786 -20.4786 -20.4774 -20.4774 -20.4463 -20.4463 -20.4392 -20.4392 -12.1182 -12.1182 -12.1134 -12.1134 -9.6491 -9.6491 -9.6331 -9.6331 -9.6242 -9.6242 -9.6085 -9.6085 14.8764 14.8764 17.5541 17.5541 17.9987 17.9987 18.0757 18.0757 18.1524 18.1524 18.1538 18.1538 18.2542 18.2542 18.6325 18.6325 18.8088 18.8088 18.8501 18.8501 18.9131 18.9131 20.9458 20.9458 21.0744 21.0744 21.4546 21.4546 21.5673 21.5673 21.6301 21.6301 22.0427 22.0427 22.1924 22.1924 22.2068 22.2068 22.2828 22.2828 22.3435 22.3435 22.5908 22.5908 22.8279 22.8279 22.8281 22.8281 22.8505 22.8505 22.9236 22.9236 23.0525 23.0525 23.3462 23.3462 23.5873 23.5873 23.6946 23.6946 25.1155 25.1155 26.0368 26.0368 26.3490 26.3490 26.3559 26.3559 26.3586 26.3586 26.7571 26.7571 26.8640 26.8640 27.1315 27.1315 27.3384 27.3384 27.4359 27.4359 27.8549 27.8549 27.8729 27.8729 28.9235 28.9235 29.2069 29.2069 29.6656 29.6656 30.0724 30.0724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 ( 5600 PWs) bands (ev): -67.4205 -67.4205 -67.3829 -67.3829 -67.3821 -67.3821 -67.3821 -67.3821 -67.3636 -67.3636 -67.3636 -67.3636 -36.3136 -36.3136 -36.3112 -36.3112 -34.2833 -34.2833 -34.2826 -34.2826 -34.2351 -34.2351 -34.2346 -34.2346 -34.2299 -34.2299 -34.1249 -34.1249 -20.9907 -20.9907 -20.9681 -20.9681 -20.9517 -20.9517 -20.8524 -20.8524 -20.8412 -20.8412 -20.7498 -20.7498 -20.7159 -20.7159 -20.6781 -20.6781 -20.4976 -20.4976 -20.4857 -20.4857 -20.4649 -20.4649 -20.4360 -20.4360 -12.1162 -12.1162 -12.1122 -12.1122 -9.6449 -9.6449 -9.6334 -9.6334 -9.6242 -9.6242 -9.6144 -9.6144 15.3205 15.3205 17.5064 17.5064 17.6565 17.6565 17.6805 17.6805 18.1410 18.1410 18.1575 18.1575 18.2583 18.2583 18.3290 18.3290 19.6755 19.6755 19.7166 19.7166 19.7177 19.7177 20.1497 20.1497 20.3816 20.3816 20.4459 20.4459 21.3470 21.3470 21.3738 21.3738 21.7137 21.7137 21.8951 21.8951 22.0514 22.0514 22.1066 22.1066 22.1622 22.1622 22.7843 22.7843 22.7992 22.7992 22.8191 22.8191 23.3823 23.3823 23.8423 23.8423 24.0335 24.0335 24.0864 24.0864 24.4945 24.4945 24.5550 24.5550 24.6240 24.6240 25.5056 25.5056 26.1667 26.1667 26.2654 26.2654 26.3988 26.3988 26.5452 26.5452 26.7247 26.7247 26.8144 26.8144 26.9755 26.9755 27.1920 27.1920 27.4207 27.4207 27.6776 27.6776 28.2760 28.2760 28.5662 28.5662 28.9082 28.9082 29.8099 29.8099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 5648 PWs) bands (ev): -67.4089 -67.4089 -67.3946 -67.3946 -67.3765 -67.3765 -67.3765 -67.3765 -67.3693 -67.3693 -67.3693 -67.3693 -36.3138 -36.3138 -36.3130 -36.3130 -34.2689 -34.2689 -34.2689 -34.2689 -34.2507 -34.2507 -34.2506 -34.2506 -34.1961 -34.1961 -34.1561 -34.1561 -21.0149 -21.0149 -21.0079 -21.0079 -20.9062 -20.9062 -20.8602 -20.8602 -20.8154 -20.8154 -20.7611 -20.7611 -20.6766 -20.6766 -20.5878 -20.5878 -20.5714 -20.5714 -20.5172 -20.5172 -20.4700 -20.4700 -20.4430 -20.4430 -12.1126 -12.1126 -12.1110 -12.1110 -9.6352 -9.6352 -9.6324 -9.6324 -9.6270 -9.6270 -9.6256 -9.6256 16.4199 16.4199 17.2765 17.2765 17.6081 17.6081 17.6256 17.6256 18.1309 18.1309 18.1549 18.1549 18.2051 18.2051 18.4216 18.4216 19.4629 19.4629 19.4801 19.4801 19.5694 19.5694 19.8995 19.8995 19.9378 19.9378 19.9523 19.9523 21.4061 21.4061 21.4921 21.4921 21.6235 21.6235 21.7822 21.7822 22.0324 22.0324 22.3124 22.3124 22.4432 22.4432 22.8958 22.8958 23.2383 23.2383 23.7138 23.7138 23.7398 23.7398 23.9254 23.9254 24.2711 24.2711 24.2757 24.2757 24.5268 24.5268 25.4491 25.4491 25.6005 25.6005 25.7041 25.7041 25.8148 25.8148 25.8454 25.8454 26.0674 26.0674 26.0676 26.0676 26.2562 26.2562 26.3867 26.3867 26.8533 26.8533 26.9488 26.9488 27.2175 27.2175 27.5168 27.5168 27.8362 27.8362 27.8681 27.8681 27.8862 27.8862 28.8351 28.8351 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5599 PWs) bands (ev): -67.4217 -67.4217 -67.3878 -67.3878 -67.3843 -67.3843 -67.3774 -67.3774 -67.3622 -67.3622 -67.3614 -67.3614 -36.3139 -36.3139 -36.3113 -36.3113 -34.2888 -34.2888 -34.2864 -34.2864 -34.2459 -34.2459 -34.2277 -34.2277 -34.2181 -34.2181 -34.1216 -34.1216 -20.9886 -20.9886 -20.9246 -20.9246 -20.9183 -20.9183 -20.8498 -20.8498 -20.8295 -20.8295 -20.7738 -20.7738 -20.7419 -20.7419 -20.6848 -20.6848 -20.5071 -20.5071 -20.4957 -20.4957 -20.4792 -20.4792 -20.4400 -20.4400 -12.1219 -12.1219 -12.1177 -12.1177 -9.6538 -9.6538 -9.6377 -9.6377 -9.6286 -9.6286 -9.6118 -9.6118 15.2558 15.2558 17.8516 17.8516 18.1077 18.1077 18.2708 18.2708 18.3829 18.3829 18.4265 18.4265 18.4838 18.4838 18.7509 18.7509 18.9238 18.9238 19.0197 19.0197 19.1162 19.1162 20.9535 20.9535 21.0199 21.0199 21.1690 21.1690 21.5050 21.5050 21.6021 21.6021 21.7154 21.7154 21.9299 21.9299 22.0802 22.0802 22.1624 22.1624 22.3237 22.3237 22.4538 22.4538 22.4700 22.4700 22.7828 22.7828 22.8144 22.8144 22.9244 22.9244 23.1267 23.1267 23.2255 23.2255 23.3039 23.3039 23.4625 23.4625 24.0661 24.0661 25.6045 25.6045 25.8844 25.8844 26.1947 26.1947 26.4132 26.4132 26.6679 26.6679 26.7567 26.7567 27.0509 27.0509 27.0615 27.0615 27.4365 27.4365 27.5135 27.5135 27.7061 27.7061 28.2161 28.2161 28.3466 28.3466 29.2888 29.2888 31.3724 31.3724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 ( 5606 PWs) bands (ev): -67.4174 -67.4174 -67.3859 -67.3859 -67.3822 -67.3822 -67.3810 -67.3810 -67.3648 -67.3648 -67.3636 -67.3636 -36.3140 -36.3140 -36.3122 -36.3122 -34.2834 -34.2834 -34.2797 -34.2797 -34.2357 -34.2357 -34.2339 -34.2339 -34.2230 -34.2230 -34.1329 -34.1329 -20.9756 -20.9756 -20.9477 -20.9477 -20.9386 -20.9386 -20.8420 -20.8420 -20.8219 -20.8219 -20.7577 -20.7577 -20.7193 -20.7193 -20.6675 -20.6675 -20.5266 -20.5266 -20.5061 -20.5061 -20.4744 -20.4744 -20.4554 -20.4554 -12.1199 -12.1199 -12.1165 -12.1165 -9.6510 -9.6510 -9.6361 -9.6361 -9.6302 -9.6302 -9.6162 -9.6162 15.6824 15.6824 17.7183 17.7183 17.8523 17.8523 17.9123 17.9123 18.3365 18.3365 18.4390 18.4390 18.5659 18.5659 18.6623 18.6623 19.7346 19.7346 19.8163 19.8163 19.8311 19.8311 20.1489 20.1489 20.3669 20.3669 20.4113 20.4113 21.1036 21.1036 21.3029 21.3029 21.5726 21.5726 21.7505 21.7505 21.8889 21.8889 21.9942 21.9942 22.2678 22.2678 22.5949 22.5949 22.7453 22.7453 22.8630 22.8630 23.1478 23.1478 23.5307 23.5307 23.5682 23.5682 23.7468 23.7468 23.8793 23.8793 24.0317 24.0317 24.1772 24.1772 25.3036 25.3036 25.5071 25.5071 25.9969 25.9969 26.2467 26.2467 26.4811 26.4811 26.6024 26.6024 26.7978 26.7978 26.9874 26.9874 27.0840 27.0840 27.2337 27.2337 27.5710 27.5710 27.6699 27.6699 28.0128 28.0128 29.0809 29.0809 30.8382 30.8382 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 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 5643 PWs) bands (ev): -67.4061 -67.4061 -67.3926 -67.3926 -67.3791 -67.3791 -67.3765 -67.3765 -67.3715 -67.3715 -67.3694 -67.3694 -36.3144 -36.3144 -36.3138 -36.3138 -34.2690 -34.2690 -34.2629 -34.2629 -34.2502 -34.2502 -34.2426 -34.2426 -34.2013 -34.2013 -34.1632 -34.1632 -20.9927 -20.9927 -20.9853 -20.9853 -20.8971 -20.8971 -20.8454 -20.8454 -20.8051 -20.8051 -20.7566 -20.7566 -20.6856 -20.6856 -20.5948 -20.5948 -20.5879 -20.5879 -20.5301 -20.5301 -20.4876 -20.4876 -20.4644 -20.4644 -12.1164 -12.1164 -12.1150 -12.1150 -9.6449 -9.6449 -9.6379 -9.6379 -9.6300 -9.6300 -9.6236 -9.6236 16.7519 16.7519 17.5864 17.5864 17.7796 17.7796 17.8863 17.8863 18.3289 18.3289 18.4184 18.4184 18.4926 18.4926 18.6950 18.6950 19.5480 19.5480 19.5962 19.5962 19.6557 19.6557 20.0425 20.0425 20.1319 20.1319 20.1770 20.1770 21.0727 21.0727 21.1924 21.1924 21.5359 21.5359 21.8156 21.8156 21.9150 21.9150 22.1811 22.1811 22.3426 22.3426 22.5610 22.5610 22.9462 22.9462 23.3328 23.3328 23.4137 23.4137 23.7580 23.7580 23.8431 23.8431 24.0610 24.0610 24.2331 24.2331 24.4961 24.4961 24.5465 24.5465 24.8333 24.8333 25.2647 25.2647 25.7230 25.7230 25.8401 25.8401 26.0827 26.0827 26.3781 26.3781 26.6240 26.6240 26.7057 26.7057 26.9375 26.9375 27.0357 27.0357 27.2061 27.2061 27.7297 27.7297 28.1419 28.1419 28.5073 28.5073 28.8071 28.8071 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5594 PWs) bands (ev): -67.4143 -67.4143 -67.3961 -67.3961 -67.3844 -67.3844 -67.3745 -67.3745 -67.3642 -67.3642 -67.3614 -67.3614 -36.3143 -36.3143 -36.3130 -36.3130 -34.2895 -34.2895 -34.2810 -34.2810 -34.2535 -34.2535 -34.2260 -34.2260 -34.1942 -34.1942 -34.1411 -34.1411 -20.9719 -20.9719 -20.9108 -20.9108 -20.8718 -20.8718 -20.8431 -20.8431 -20.7997 -20.7997 -20.7548 -20.7548 -20.7184 -20.7184 -20.6754 -20.6754 -20.5693 -20.5693 -20.5612 -20.5612 -20.5139 -20.5139 -20.4439 -20.4439 -12.1276 -12.1276 -12.1251 -12.1251 -9.6593 -9.6593 -9.6521 -9.6521 -9.6307 -9.6307 -9.6169 -9.6169 16.2472 16.2472 17.5209 17.5209 18.6157 18.6157 18.6616 18.6616 18.8920 18.8920 18.9146 18.9146 19.0489 19.0489 19.2073 19.2073 19.3354 19.3354 19.4493 19.4493 19.8626 19.8626 20.5306 20.5306 20.5948 20.5948 20.6027 20.6027 20.9492 20.9492 20.9968 20.9968 21.1743 21.1743 21.3758 21.3758 21.6288 21.6288 21.8992 21.8992 22.0849 22.0849 22.3137 22.3137 22.3645 22.3645 22.6164 22.6164 22.7246 22.7246 22.9140 22.9140 23.0275 23.0275 23.2657 23.2657 23.3670 23.3670 23.7361 23.7361 23.8709 23.8709 24.4870 24.4870 25.1575 25.1575 25.1955 25.1955 25.6497 25.6497 25.7489 25.7489 26.1396 26.1396 26.2731 26.2731 27.0279 27.0279 27.1727 27.1727 27.3282 27.3282 27.5457 27.5457 28.0747 28.0747 29.3328 29.3328 30.7798 30.7798 31.9986 31.9986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 ( 5604 PWs) bands (ev): -67.4101 -67.4101 -67.3939 -67.3939 -67.3822 -67.3822 -67.3770 -67.3770 -67.3681 -67.3681 -67.3636 -67.3636 -36.3147 -36.3147 -36.3137 -36.3137 -34.2839 -34.2839 -34.2708 -34.2708 -34.2463 -34.2463 -34.2325 -34.2325 -34.1993 -34.1993 -34.1527 -34.1527 -20.9524 -20.9524 -20.9224 -20.9224 -20.9043 -20.9043 -20.8242 -20.8242 -20.7947 -20.7947 -20.7436 -20.7436 -20.7011 -20.7011 -20.6704 -20.6704 -20.5913 -20.5913 -20.5599 -20.5599 -20.5015 -20.5015 -20.4682 -20.4682 -12.1257 -12.1257 -12.1236 -12.1236 -9.6593 -9.6593 -9.6493 -9.6493 -9.6320 -9.6320 -9.6198 -9.6198 16.5889 16.5889 17.5941 17.5941 18.5500 18.5500 18.5776 18.5776 18.8289 18.8289 18.9147 18.9147 19.3464 19.3464 19.4062 19.4062 19.5712 19.5712 19.6346 19.6346 19.9169 19.9169 20.2425 20.2425 20.3530 20.3530 20.4702 20.4702 20.7855 20.7855 20.9361 20.9361 21.1830 21.1830 21.4730 21.4730 21.6138 21.6138 21.8935 21.8935 21.9219 21.9219 22.2207 22.2207 22.4120 22.4120 22.5204 22.5204 22.6986 22.6986 22.8198 22.8198 22.9131 22.9131 23.4632 23.4632 23.6682 23.6682 23.8923 23.8923 24.2117 24.2117 24.4929 24.4929 24.8017 24.8017 25.2357 25.2357 25.3773 25.3773 25.8047 25.8047 26.1239 26.1239 26.2351 26.2351 26.4486 26.4486 26.8924 26.8924 26.9828 26.9828 27.7805 27.7805 28.2731 28.2731 29.1158 29.1158 29.5739 29.5739 30.4695 30.4695 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 0.9999 0.9999 0.2504 0.2504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 5619 PWs) bands (ev): -67.3995 -67.3995 -67.3905 -67.3905 -67.3824 -67.3824 -67.3769 -67.3769 -67.3764 -67.3764 -67.3693 -67.3693 -36.3153 -36.3153 -36.3149 -36.3149 -34.2688 -34.2688 -34.2494 -34.2494 -34.2468 -34.2468 -34.2317 -34.2317 -34.2068 -34.2068 -34.1818 -34.1818 -20.9546 -20.9546 -20.9474 -20.9474 -20.8724 -20.8724 -20.8102 -20.8102 -20.7880 -20.7880 -20.7477 -20.7477 -20.6974 -20.6974 -20.6389 -20.6389 -20.6131 -20.6131 -20.5575 -20.5575 -20.5096 -20.5096 -20.4972 -20.4972 -12.1224 -12.1224 -12.1216 -12.1216 -9.6562 -9.6562 -9.6508 -9.6508 -9.6303 -9.6303 -9.6253 -9.6253 17.4668 17.4668 17.9392 17.9392 18.3850 18.3850 18.5428 18.5428 18.6882 18.6882 18.9936 18.9936 19.0175 19.0175 19.2128 19.2128 19.7098 19.7098 19.9142 19.9142 19.9953 19.9953 20.1711 20.1711 20.4227 20.4227 20.6390 20.6390 20.7279 20.7279 20.9306 20.9306 21.1101 21.1101 21.4014 21.4014 21.5514 21.5514 21.8126 21.8126 21.8907 21.8907 21.9743 21.9743 22.3577 22.3577 22.6022 22.6022 22.7186 22.7186 22.9530 22.9530 23.0328 23.0328 23.2476 23.2476 23.5890 23.5890 23.7870 23.7870 24.0532 24.0532 24.1455 24.1455 24.8172 24.8172 25.5950 25.5950 25.7038 25.7038 25.9471 25.9471 26.0925 26.0925 26.2570 26.2570 26.4563 26.4563 26.6686 26.6686 26.8737 26.8737 27.3233 27.3233 27.8614 27.8614 28.1127 28.1127 28.7743 28.7743 29.7334 29.7334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5611 PWs) bands (ev): -67.4162 -67.4162 -67.3919 -67.3919 -67.3877 -67.3877 -67.3737 -67.3737 -67.3629 -67.3629 -67.3625 -67.3625 -36.3143 -36.3143 -36.3127 -36.3127 -34.2865 -34.2865 -34.2849 -34.2849 -34.2562 -34.2562 -34.2169 -34.2169 -34.2059 -34.2059 -34.1359 -34.1359 -20.9774 -20.9774 -20.9041 -20.9041 -20.8872 -20.8872 -20.8349 -20.8349 -20.8166 -20.8166 -20.7616 -20.7616 -20.7297 -20.7297 -20.6758 -20.6758 -20.5500 -20.5500 -20.5381 -20.5381 -20.5123 -20.5123 -20.4465 -20.4465 -12.1265 -12.1265 -12.1237 -12.1237 -9.6589 -9.6589 -9.6483 -9.6483 -9.6299 -9.6299 -9.6169 -9.6169 15.9548 15.9548 18.0593 18.0593 18.2298 18.2298 18.6088 18.6088 18.7125 18.7125 18.7156 18.7156 18.8370 18.8370 19.1047 19.1047 19.2995 19.2995 19.3943 19.3943 19.4823 19.4823 20.5496 20.5496 20.8469 20.8469 20.9652 20.9652 21.0146 21.0146 21.1097 21.1097 21.2626 21.2626 21.5412 21.5412 21.7953 21.7953 21.9593 21.9593 22.1494 22.1494 22.2658 22.2658 22.4541 22.4541 22.5525 22.5525 22.6293 22.6293 22.8858 22.8858 23.0281 23.0281 23.1818 23.1818 23.4338 23.4338 23.6944 23.6944 23.8732 23.8732 24.7727 24.7727 25.3104 25.3104 25.5683 25.5683 25.8896 25.8896 26.1468 26.1468 26.4497 26.4497 26.7116 26.7116 26.8868 26.8868 27.0755 27.0755 27.1063 27.1063 27.3590 27.3590 27.5080 27.5080 30.0089 30.0089 30.1672 30.1672 30.7446 30.7446 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 0.9786 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 ( 5596 PWs) bands (ev): -67.4120 -67.4120 -67.3896 -67.3896 -67.3864 -67.3864 -67.3760 -67.3760 -67.3663 -67.3663 -67.3646 -67.3646 -36.3145 -36.3145 -36.3134 -36.3134 -34.2810 -34.2810 -34.2759 -34.2759 -34.2496 -34.2496 -34.2199 -34.2199 -34.2121 -34.2121 -34.1472 -34.1472 -20.9559 -20.9559 -20.9313 -20.9313 -20.9048 -20.9048 -20.8330 -20.8330 -20.7953 -20.7953 -20.7516 -20.7516 -20.7164 -20.7164 -20.6627 -20.6627 -20.5757 -20.5757 -20.5366 -20.5366 -20.4999 -20.4999 -20.4706 -20.4706 -12.1246 -12.1246 -12.1223 -12.1223 -9.6579 -9.6579 -9.6460 -9.6460 -9.6315 -9.6315 -9.6199 -9.6199 16.3344 16.3344 17.9123 17.9123 18.0933 18.0933 18.4318 18.4318 18.7606 18.7606 18.9065 18.9065 18.9950 18.9950 19.3191 19.3191 19.5759 19.5759 19.7758 19.7758 19.8923 19.8923 20.1909 20.1909 20.3293 20.3293 20.4354 20.4354 20.9175 20.9175 20.9867 20.9867 21.2013 21.2013 21.4672 21.4672 21.7336 21.7336 21.8869 21.8869 22.2087 22.2087 22.3332 22.3332 22.4868 22.4868 22.5964 22.5964 22.7048 22.7048 22.9613 22.9613 23.0746 23.0746 23.2899 23.2899 23.7474 23.7474 23.9635 23.9635 24.1276 24.1276 24.7114 24.7114 24.9071 24.9071 25.6398 25.6398 25.8050 25.8050 25.9915 25.9915 26.2706 26.2706 26.3488 26.3488 26.6482 26.6482 26.9020 26.9020 27.1278 27.1278 27.2888 27.2888 27.4803 27.4803 28.7711 28.7711 30.2255 30.2255 30.7793 30.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 5599 PWs) bands (ev): -67.4013 -67.4013 -67.3895 -67.3895 -67.3834 -67.3834 -67.3774 -67.3774 -67.3734 -67.3734 -67.3699 -67.3699 -36.3150 -36.3150 -36.3146 -36.3146 -34.2670 -34.2670 -34.2575 -34.2575 -34.2461 -34.2461 -34.2293 -34.2293 -34.2092 -34.2092 -34.1766 -34.1766 -20.9697 -20.9697 -20.9410 -20.9410 -20.8852 -20.8852 -20.8168 -20.8168 -20.7955 -20.7955 -20.7509 -20.7509 -20.6955 -20.6955 -20.6245 -20.6245 -20.6006 -20.6006 -20.5502 -20.5502 -20.5136 -20.5136 -20.4899 -20.4899 -12.1212 -12.1212 -12.1203 -12.1203 -9.6548 -9.6548 -9.6463 -9.6463 -9.6320 -9.6320 -9.6244 -9.6244 17.3070 17.3070 18.0349 18.0349 18.0650 18.0650 18.3740 18.3740 18.6396 18.6396 18.8891 18.8891 18.9127 18.9127 19.1771 19.1771 19.6721 19.6721 19.7542 19.7542 19.8829 19.8829 20.2064 20.2064 20.2929 20.2929 20.4952 20.4952 20.6988 20.6988 20.9834 20.9834 21.1321 21.1321 21.4549 21.4549 21.7940 21.7940 21.9249 21.9249 22.0991 22.0991 22.2796 22.2796 22.3933 22.3933 22.6255 22.6255 22.8472 22.8472 22.9389 22.9389 23.2845 23.2845 23.5123 23.5123 23.7841 23.7841 23.9571 23.9571 24.0830 24.0830 24.3044 24.3044 25.0197 25.0197 25.5980 25.5980 25.8841 25.8841 26.0679 26.0679 26.2217 26.2217 26.2834 26.2834 26.5994 26.5994 26.9376 26.9376 27.0736 27.0736 27.1555 27.1555 27.3928 27.3928 27.5642 27.5642 28.5648 28.5648 28.6970 28.6970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5578 PWs) bands (ev): -67.4109 -67.4109 -67.3966 -67.3966 -67.3897 -67.3897 -67.3699 -67.3699 -67.3648 -67.3648 -67.3629 -67.3629 -36.3142 -36.3142 -36.3136 -36.3136 -34.2852 -34.2852 -34.2796 -34.2796 -34.2664 -34.2664 -34.2110 -34.2110 -34.1920 -34.1920 -34.1500 -34.1500 -20.9699 -20.9699 -20.8880 -20.8880 -20.8685 -20.8685 -20.8306 -20.8306 -20.8190 -20.8190 -20.7279 -20.7279 -20.7006 -20.7006 -20.6732 -20.6732 -20.6168 -20.6168 -20.5554 -20.5554 -20.5310 -20.5310 -20.4535 -20.4535 -12.1289 -12.1289 -12.1277 -12.1277 -9.6608 -9.6608 -9.6562 -9.6562 -9.6293 -9.6293 -9.6211 -9.6211 16.8978 16.8978 17.4095 17.4095 18.3879 18.3879 18.7531 18.7531 19.0197 19.0197 19.0649 19.0649 19.5133 19.5133 19.5611 19.5611 19.6406 19.6406 19.8344 19.8344 19.9110 19.9110 20.1689 20.1689 20.2224 20.2224 20.3593 20.3593 20.5517 20.5517 20.7542 20.7542 21.0186 21.0186 21.2676 21.2676 21.4592 21.4592 21.8138 21.8138 21.9475 21.9475 21.9804 21.9804 22.3149 22.3149 22.4133 22.4133 22.7227 22.7227 22.9922 22.9922 23.1905 23.1905 23.3911 23.3911 23.8389 23.8389 23.8867 23.8867 23.9822 23.9822 24.1838 24.1838 24.8245 24.8245 25.3373 25.3373 25.4755 25.4755 25.7794 25.7794 26.0209 26.0209 26.1180 26.1180 26.7919 26.7919 26.9160 26.9160 27.1311 27.1311 27.1935 27.1935 27.3309 27.3309 30.1827 30.1827 30.8996 30.8996 32.1632 32.1632 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 0.8637 0.8637 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2503 ( 5617 PWs) bands (ev): -67.4066 -67.4066 -67.3947 -67.3947 -67.3880 -67.3880 -67.3716 -67.3716 -67.3687 -67.3687 -67.3654 -67.3654 -36.3148 -36.3148 -36.3144 -36.3144 -34.2789 -34.2789 -34.2688 -34.2688 -34.2620 -34.2620 -34.2156 -34.2156 -34.1968 -34.1968 -34.1624 -34.1624 -20.9459 -20.9459 -20.9172 -20.9172 -20.8784 -20.8784 -20.8336 -20.8336 -20.7890 -20.7890 -20.7235 -20.7235 -20.6882 -20.6882 -20.6757 -20.6757 -20.6301 -20.6301 -20.5549 -20.5549 -20.5177 -20.5177 -20.4805 -20.4805 -12.1272 -12.1272 -12.1262 -12.1262 -9.6618 -9.6618 -9.6525 -9.6525 -9.6314 -9.6314 -9.6231 -9.6231 17.1453 17.1453 17.6185 17.6185 18.4142 18.4142 18.9265 18.9265 19.1845 19.1845 19.2143 19.2143 19.3244 19.3244 19.5541 19.5541 19.7918 19.7918 19.8448 19.8448 19.9216 19.9216 20.0839 20.0839 20.2698 20.2698 20.3304 20.3304 20.4243 20.4243 20.6295 20.6295 21.2425 21.2425 21.2795 21.2795 21.4264 21.4264 21.5956 21.5956 21.9202 21.9202 21.9839 21.9839 22.2651 22.2651 22.3865 22.3865 22.6410 22.6410 22.7452 22.7452 22.7973 22.7973 23.4820 23.4820 23.7838 23.7838 23.9721 23.9721 24.2201 24.2201 24.4433 24.4433 24.7998 24.7998 25.0879 25.0879 25.4267 25.4267 25.8020 25.8020 26.0190 26.0190 26.1117 26.1117 26.2943 26.2943 26.8106 26.8106 26.8267 26.8267 27.2334 27.2334 27.4042 27.4042 30.0016 30.0016 30.2267 30.2267 30.6405 30.6405 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 5606 PWs) bands (ev): -67.3956 -67.3956 -67.3903 -67.3903 -67.3852 -67.3852 -67.3795 -67.3795 -67.3739 -67.3739 -67.3705 -67.3705 -36.3155 -36.3155 -36.3153 -36.3153 -34.2656 -34.2656 -34.2563 -34.2563 -34.2392 -34.2392 -34.2224 -34.2224 -34.2074 -34.2074 -34.1931 -34.1931 -20.9565 -20.9565 -20.9052 -20.9052 -20.8654 -20.8654 -20.8190 -20.8190 -20.7782 -20.7782 -20.7574 -20.7574 -20.6850 -20.6850 -20.6499 -20.6499 -20.6170 -20.6170 -20.5637 -20.5637 -20.5338 -20.5338 -20.5029 -20.5029 -12.1242 -12.1242 -12.1237 -12.1237 -9.6606 -9.6606 -9.6509 -9.6509 -9.6340 -9.6340 -9.6252 -9.6252 17.8262 17.8262 18.1629 18.1629 18.5393 18.5393 18.7145 18.7145 19.0735 19.0735 19.1410 19.1410 19.3153 19.3153 19.4474 19.4474 19.7892 19.7892 19.8892 19.8892 20.1881 20.1881 20.2362 20.2362 20.3476 20.3476 20.4797 20.4797 20.6380 20.6380 20.8603 20.8603 20.9632 20.9632 21.1817 21.1817 21.2791 21.2791 21.4973 21.4973 21.6399 21.6399 21.7303 21.7303 21.8966 21.8966 22.0482 22.0482 22.6126 22.6126 23.0193 23.0193 23.1547 23.1547 23.2579 23.2579 23.4163 23.4163 23.7128 23.7128 23.8830 23.8830 24.2179 24.2179 25.0513 25.0513 25.5709 25.5709 25.8220 25.8220 25.9277 25.9277 26.1046 26.1046 26.1858 26.1858 26.4038 26.4038 26.5742 26.5742 26.6677 26.6677 27.3518 27.3518 27.4097 27.4097 27.8507 27.8507 28.0977 28.0977 28.7198 28.7198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 25.3624 ev ! total energy = -1630.89529540 Ry Harris-Foulkes estimate = -1630.89529540 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -237.92184839 Ry hartree contribution = 210.15878944 Ry xc contribution = -268.61542331 Ry ewald contribution = -1334.51663178 Ry smearing contrib. (-TS) = -0.00018135 Ry convergence has been achieved in 9 iterations Writing output data file MoIr3.save init_run : 2.44s CPU 2.53s WALL ( 1 calls) electrons : 78.17s CPU 79.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.16s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 67.09s CPU 67.85s WALL ( 10 calls) sum_band : 9.92s CPU 10.06s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.15s CPU 1.18s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 315 calls) cegterg : 65.10s CPU 65.81s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.52s WALL ( 150 calls) addusdens : 0.58s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 37.78s CPU 38.35s WALL ( 545 calls) s_psi : 5.44s CPU 5.41s WALL ( 545 calls) g_psi : 0.05s CPU 0.06s WALL ( 380 calls) cdiaghg : 16.35s CPU 16.61s WALL ( 515 calls) cegterg:over : 2.58s CPU 2.55s WALL ( 380 calls) cegterg:upda : 1.87s CPU 1.81s WALL ( 380 calls) cegterg:last : 0.86s CPU 0.88s WALL ( 150 calls) cdiaghg:chol : 1.02s CPU 1.05s WALL ( 515 calls) cdiaghg:inve : 0.81s CPU 0.81s WALL ( 515 calls) cdiaghg:para : 1.35s CPU 1.40s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 30.19s CPU 30.71s WALL ( 545 calls) h_psi:vnl : 7.46s CPU 7.50s WALL ( 545 calls) add_vuspsi : 4.16s CPU 4.19s WALL ( 545 calls) General routines calbec : 4.58s CPU 4.62s WALL ( 695 calls) fft : 0.11s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 34.28s CPU 34.69s WALL ( 280304 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 10.76s CPU 10.50s WALL ( 280688 calls) PWSCF : 1m24.74s CPU 1m27.13s WALL This run was terminated on: 19:58:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=