Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 0:35 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 32 8 4368 1772 254 Max 59 33 9 4377 1799 269 Sum 2107 1159 313 157437 64193 9463 bravais-lattice index = 14 lattice parameter (alat) = 9.7824 a.u. unit-cell volume = 1621.3716 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 9.782356 celldm(2)= 1.000000 celldm(3)= 1.999961 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.999961 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500010 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 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 ) ( -0.9999807 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9999807 ) 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 ) ( -0.9999807 ) 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 ) ( -0.9999807 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9999807 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9999807 ) 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 ) ( 0.9999807 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9999807 ) 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 ) ( 0.9999807 ) 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 ) ( 0.9999807 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9999807 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9999807 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1666699), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1666699), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1666699), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1666699), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1666699), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 157437 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 64193 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 452, 228) NL pseudopotentials 1.75 Mb ( 226, 508) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4370) G-vector shells 0.02 Mb ( 2050) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.29 Mb ( 452, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 3.53 Mb ( 508, 2, 228) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 189.99164, renormalised to 190.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs total energy = -1649.68945184 Ry Harris-Foulkes estimate = -1655.24309182 Ry estimated scf accuracy < 7.14271773 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 4.4 total cpu time spent up to now is 40.1 secs total energy = -1649.38564712 Ry Harris-Foulkes estimate = -1657.56012318 Ry estimated scf accuracy < 20.44644074 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.7 secs total energy = -1653.32015516 Ry Harris-Foulkes estimate = -1653.63467235 Ry estimated scf accuracy < 1.02947006 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 4.0 total cpu time spent up to now is 70.0 secs total energy = -1653.43461530 Ry Harris-Foulkes estimate = -1653.47008309 Ry estimated scf accuracy < 0.10305263 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 6.3 total cpu time spent up to now is 89.5 secs total energy = -1653.43934947 Ry Harris-Foulkes estimate = -1653.44895695 Ry estimated scf accuracy < 0.02242916 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 5.5 total cpu time spent up to now is 110.0 secs total energy = -1653.44446122 Ry Harris-Foulkes estimate = -1653.44581439 Ry estimated scf accuracy < 0.00371210 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.6 total cpu time spent up to now is 122.1 secs total energy = -1653.44464117 Ry Harris-Foulkes estimate = -1653.44487968 Ry estimated scf accuracy < 0.00058493 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 135.9 secs total energy = -1653.44475337 Ry Harris-Foulkes estimate = -1653.44475585 Ry estimated scf accuracy < 0.00000559 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 4.1 total cpu time spent up to now is 154.4 secs total energy = -1653.44475542 Ry Harris-Foulkes estimate = -1653.44475555 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 170.5 secs total energy = -1653.44475551 Ry Harris-Foulkes estimate = -1653.44475552 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 2.4 total cpu time spent up to now is 183.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8075 PWs) bands (ev): -50.5648 -50.5648 -50.5641 -50.5641 -50.5184 -50.5184 -50.5180 -50.5180 -49.8039 -49.8039 -49.8030 -49.8030 -49.7325 -49.7325 -49.7325 -49.7325 -49.7325 -49.7325 -49.7325 -49.7325 -23.5354 -23.5354 -23.5352 -23.5352 -23.4119 -23.4119 -23.4026 -23.4026 -22.8162 -22.8162 -22.8158 -22.8158 -22.7835 -22.7835 -22.7827 -22.7827 -22.5939 -22.5939 -22.5857 -22.5857 -15.0986 -15.0986 -15.0602 -15.0602 -14.9776 -14.9776 -14.9388 -14.9388 -14.9164 -14.9164 -14.8774 -14.8774 -14.5904 -14.5904 -14.5606 -14.5606 -14.4864 -14.4864 -14.4739 -14.4739 -14.3145 -14.3145 -14.2832 -14.2832 -14.1848 -14.1848 -14.1731 -14.1731 -14.1567 -14.1567 -14.1540 -14.1540 -14.1235 -14.1235 -13.9814 -13.9814 -13.6138 -13.6138 -13.6126 -13.6126 0.8012 0.8012 1.8242 1.8242 2.4953 2.4953 2.8438 2.8438 2.8721 2.8721 2.9433 2.9433 3.1965 3.1965 3.2139 3.2139 3.3442 3.3442 3.3646 3.3646 3.5576 3.5576 3.9830 3.9830 9.4459 9.4459 10.1144 10.1144 11.0231 11.0231 11.0674 11.0674 11.2994 11.2994 11.4721 11.4721 11.5329 11.5329 11.7558 11.7558 11.8202 11.8202 11.8970 11.8970 12.0097 12.0097 12.0964 12.0964 12.1629 12.1629 12.2584 12.2584 12.3069 12.3069 12.6876 12.6876 12.7063 12.7063 12.8222 12.8222 12.8505 12.8505 13.1016 13.1016 13.1180 13.1180 13.4547 13.4547 13.5916 13.5916 13.6061 13.6061 13.6223 13.6223 13.7421 13.7421 14.0101 14.0101 14.0424 14.0424 14.0446 14.0446 14.0885 14.0885 14.1094 14.1094 15.1501 15.1501 15.2250 15.2250 15.4163 15.4163 15.4734 15.4734 16.4715 16.4715 17.2706 17.2706 17.9473 17.9473 18.1383 18.1383 18.2000 18.2000 18.4630 18.4630 18.4704 18.4704 18.5391 18.5391 19.3300 19.3300 19.5198 19.5198 19.6937 19.6937 19.7283 19.7283 19.7776 19.7776 19.8104 19.8104 20.2779 20.2779 20.6974 20.6974 20.7130 20.7130 20.8062 20.8062 20.8256 20.8256 20.8444 20.8444 20.8736 20.8736 20.9513 20.9513 21.2635 21.2635 21.2764 21.2764 21.3448 21.3448 21.6530 21.6530 21.6772 21.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 7979 PWs) bands (ev): -50.5646 -50.5646 -50.5643 -50.5643 -50.5181 -50.5181 -50.5181 -50.5181 -49.8037 -49.8037 -49.8032 -49.8032 -49.7324 -49.7324 -49.7324 -49.7324 -49.7324 -49.7324 -49.7324 -49.7324 -23.5352 -23.5352 -23.5349 -23.5349 -23.4094 -23.4094 -23.4048 -23.4048 -22.8158 -22.8158 -22.8156 -22.8156 -22.7830 -22.7830 -22.7826 -22.7826 -22.5919 -22.5919 -22.5875 -22.5875 -15.0893 -15.0893 -15.0699 -15.0699 -14.9569 -14.9569 -14.9310 -14.9310 -14.9250 -14.9250 -14.9020 -14.9020 -14.5823 -14.5823 -14.5674 -14.5674 -14.4828 -14.4828 -14.4762 -14.4762 -14.3090 -14.3090 -14.2923 -14.2923 -14.1816 -14.1816 -14.1758 -14.1758 -14.1561 -14.1561 -14.1546 -14.1546 -14.0828 -14.0828 -14.0128 -14.0128 -13.6135 -13.6135 -13.6127 -13.6127 0.9603 0.9603 1.3970 1.3970 2.8746 2.8746 2.8891 2.8891 2.9246 2.9246 3.0209 3.0209 3.0404 3.0404 3.3500 3.3500 3.3601 3.3601 3.3835 3.3835 3.5124 3.5124 3.6944 3.6944 9.8349 9.8349 10.2950 10.2950 10.8016 10.8016 10.8060 10.8060 11.1446 11.1446 11.2200 11.2200 11.4277 11.4277 11.4504 11.4504 11.6098 11.6098 11.7501 11.7501 12.1319 12.1319 12.1614 12.1614 12.2238 12.2238 12.2977 12.2977 12.4975 12.4975 12.9230 12.9230 12.9844 12.9844 13.0597 13.0597 13.1156 13.1156 13.1791 13.1791 13.2446 13.2446 13.2525 13.2525 13.3057 13.3057 13.5396 13.5396 13.6054 13.6054 13.6762 13.6762 14.0138 14.0138 14.2553 14.2553 14.3157 14.3157 14.3688 14.3688 14.4071 14.4071 15.0469 15.0469 15.0880 15.0880 15.2206 15.2206 15.2783 15.2783 15.4085 15.4085 17.8983 17.8983 18.0062 18.0062 18.2013 18.2013 18.3641 18.3641 18.5348 18.5348 18.5411 18.5411 18.8903 18.8903 18.9464 18.9464 19.3254 19.3254 19.5551 19.5551 19.7762 19.7762 19.9662 19.9662 20.1148 20.1148 20.2456 20.2456 20.3072 20.3072 20.3676 20.3676 20.4538 20.4538 20.5016 20.5016 20.7847 20.7847 20.8084 20.8084 21.0126 21.0126 21.2560 21.2560 21.2760 21.2760 21.4918 21.4918 21.5069 21.5069 21.6322 21.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.6971 0.6971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8006 PWs) bands (ev): -50.5609 -50.5609 -50.5603 -50.5603 -50.5221 -50.5221 -50.5219 -50.5219 -49.7959 -49.7959 -49.7952 -49.7952 -49.7374 -49.7374 -49.7374 -49.7374 -49.7355 -49.7355 -49.7355 -49.7355 -23.5245 -23.5245 -23.5244 -23.5244 -23.4221 -23.4221 -23.4139 -23.4139 -22.8050 -22.8050 -22.7991 -22.7991 -22.7781 -22.7781 -22.7713 -22.7713 -22.6165 -22.6165 -22.6092 -22.6092 -15.0825 -15.0825 -15.0616 -15.0616 -14.9476 -14.9476 -14.9411 -14.9411 -14.9180 -14.9180 -14.8609 -14.8609 -14.6304 -14.6304 -14.5887 -14.5887 -14.4911 -14.4911 -14.4588 -14.4588 -14.3661 -14.3661 -14.3180 -14.3180 -14.1322 -14.1322 -14.1159 -14.1159 -14.1013 -14.1013 -14.0887 -14.0887 -14.0714 -14.0714 -14.0054 -14.0054 -13.7051 -13.7051 -13.7001 -13.7001 1.0736 1.0736 1.9727 1.9727 2.5296 2.5296 2.8338 2.8338 2.8638 2.8638 2.9216 2.9216 3.0247 3.0247 3.1980 3.1980 3.2895 3.2895 3.3368 3.3368 3.4429 3.4429 3.8634 3.8634 9.7710 9.7710 10.4806 10.4806 10.5537 10.5537 10.9193 10.9193 11.1688 11.1688 11.4240 11.4240 11.5282 11.5282 11.5522 11.5522 11.7439 11.7439 11.8039 11.8039 12.1485 12.1485 12.1782 12.1782 12.2703 12.2703 12.4328 12.4328 12.4730 12.4730 12.7476 12.7476 12.8857 12.8857 13.0685 13.0685 13.0956 13.0956 13.1306 13.1306 13.2432 13.2432 13.2829 13.2829 13.3625 13.3625 13.4846 13.4846 13.6026 13.6026 13.7297 13.7297 13.8740 13.8740 14.0694 14.0694 14.1297 14.1297 14.1709 14.1709 14.5590 14.5590 14.7586 14.7586 14.8512 14.8512 15.3860 15.3860 15.4199 15.4199 16.1285 16.1285 16.8936 16.8936 17.2287 17.2287 17.2431 17.2431 17.7919 17.7919 17.9070 17.9070 18.0616 18.0616 18.9540 18.9540 19.3566 19.3566 19.4735 19.4735 19.6231 19.6231 19.7627 19.7627 19.8003 19.8003 20.3682 20.3682 20.4746 20.4746 20.6014 20.6014 20.7681 20.7681 20.9550 20.9550 20.9581 20.9581 21.1304 21.1304 21.2077 21.2077 21.3365 21.3365 21.4893 21.4893 21.6452 21.6452 21.7977 21.7977 21.9002 21.9002 21.9597 21.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5682 0.5682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 ( 8012 PWs) bands (ev): -50.5607 -50.5607 -50.5604 -50.5604 -50.5221 -50.5221 -50.5220 -50.5220 -49.7957 -49.7957 -49.7953 -49.7953 -49.7374 -49.7374 -49.7374 -49.7374 -49.7355 -49.7355 -49.7355 -49.7355 -23.5246 -23.5246 -23.5244 -23.5244 -23.4200 -23.4200 -23.4159 -23.4159 -22.8050 -22.8050 -22.7992 -22.7992 -22.7781 -22.7781 -22.7714 -22.7714 -22.6147 -22.6147 -22.6109 -22.6109 -15.0760 -15.0760 -15.0651 -15.0651 -14.9464 -14.9464 -14.9370 -14.9370 -14.9122 -14.9122 -14.8805 -14.8805 -14.6200 -14.6200 -14.5993 -14.5993 -14.4895 -14.4895 -14.4570 -14.4570 -14.3663 -14.3663 -14.3227 -14.3227 -14.1133 -14.1133 -14.1067 -14.1067 -14.0976 -14.0976 -14.0832 -14.0832 -14.0745 -14.0745 -14.0332 -14.0332 -13.7048 -13.7048 -13.7000 -13.7000 1.2145 1.2145 1.5998 1.5998 2.7837 2.7837 2.8320 2.8320 2.9261 2.9261 2.9816 2.9816 3.0553 3.0553 3.2182 3.2182 3.3021 3.3021 3.3306 3.3306 3.4427 3.4427 3.6455 3.6455 10.0998 10.0998 10.4389 10.4389 10.4860 10.4860 10.9148 10.9148 10.9972 10.9972 11.2180 11.2180 11.3948 11.3948 11.5667 11.5667 11.8147 11.8147 11.9179 11.9179 12.0425 12.0425 12.0993 12.0993 12.2814 12.2814 12.3383 12.3383 12.5199 12.5199 12.7899 12.7899 12.8730 12.8730 13.0157 13.0157 13.0696 13.0696 13.1280 13.1280 13.2919 13.2919 13.3599 13.3599 13.4946 13.4946 13.5667 13.5667 13.6651 13.6651 13.8061 13.8061 14.0583 14.0583 14.1816 14.1816 14.2364 14.2364 14.4213 14.4213 14.5363 14.5363 14.7821 14.7821 14.8481 14.8481 15.0382 15.0382 15.1643 15.1643 15.4063 15.4063 17.2561 17.2561 17.4196 17.4196 17.5108 17.5108 17.7520 17.7520 17.9089 17.9089 18.0501 18.0501 18.9967 18.9967 19.1931 19.1931 19.2717 19.2717 19.4786 19.4786 19.9066 19.9066 20.0795 20.0795 20.2798 20.2798 20.3435 20.3435 20.5494 20.5494 20.7729 20.7729 20.8772 20.8772 20.9920 20.9920 21.1367 21.1367 21.3543 21.3543 21.4508 21.4508 21.5661 21.5661 21.7327 21.7327 21.7944 21.7944 21.8667 21.8667 21.9327 21.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0541 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7988 PWs) bands (ev): -50.5518 -50.5518 -50.5513 -50.5513 -50.5311 -50.5311 -50.5309 -50.5309 -49.7760 -49.7760 -49.7755 -49.7755 -49.7533 -49.7533 -49.7530 -49.7530 -49.7397 -49.7397 -49.7396 -49.7396 -23.5002 -23.5002 -23.4990 -23.4990 -23.4460 -23.4460 -23.4403 -23.4403 -22.7863 -22.7863 -22.7759 -22.7759 -22.7470 -22.7470 -22.7302 -22.7302 -22.6757 -22.6757 -22.6676 -22.6676 -15.0472 -15.0472 -15.0398 -15.0398 -14.9839 -14.9839 -14.9591 -14.9591 -14.8445 -14.8445 -14.8153 -14.8153 -14.6998 -14.6998 -14.6551 -14.6551 -14.5080 -14.5080 -14.4347 -14.4347 -14.3347 -14.3347 -14.2692 -14.2692 -14.1746 -14.1746 -14.1224 -14.1224 -14.0178 -14.0178 -14.0024 -14.0024 -13.9829 -13.9829 -13.9551 -13.9551 -13.8874 -13.8874 -13.8644 -13.8644 1.7528 1.7528 2.2821 2.2821 2.6187 2.6187 2.6438 2.6438 2.7389 2.7389 2.7810 2.7810 2.8023 2.8023 3.0530 3.0530 3.1882 3.1882 3.3269 3.3269 3.4107 3.4107 3.5976 3.5976 9.8386 9.8386 10.4805 10.4805 11.0366 11.0366 11.1055 11.1055 11.1430 11.1430 11.4676 11.4676 11.6339 11.6339 11.7584 11.7584 11.7733 11.7733 11.8474 11.8474 11.9108 11.9108 12.2801 12.2801 12.3470 12.3470 12.3988 12.3988 12.4332 12.4332 12.5281 12.5281 12.6082 12.6082 12.7016 12.7016 12.7360 12.7360 13.1368 13.1368 13.2805 13.2805 13.4339 13.4339 13.4823 13.4823 13.5106 13.5106 13.5799 13.5799 13.6704 13.6704 13.9306 13.9306 14.1005 14.1005 14.3537 14.3537 14.4595 14.4595 14.6995 14.6995 14.9815 14.9815 15.1639 15.1639 15.2860 15.2860 15.3374 15.3374 15.6910 15.6910 15.8874 15.8874 16.2715 16.2715 16.9476 16.9476 17.0659 17.0659 17.7886 17.7886 17.8158 17.8158 18.3703 18.3703 18.6279 18.6279 19.2668 19.2668 19.5212 19.5212 20.1422 20.1422 20.2422 20.2422 20.3821 20.3821 20.7337 20.7337 20.7538 20.7538 20.8985 20.8985 21.2516 21.2516 21.4376 21.4376 21.8886 21.8886 21.9712 21.9712 22.0573 22.0573 22.1435 22.1435 22.1934 22.1934 22.2316 22.2316 22.3487 22.3487 22.4206 22.4208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1667 ( 7998 PWs) bands (ev): -50.5517 -50.5517 -50.5515 -50.5515 -50.5311 -50.5311 -50.5310 -50.5310 -49.7758 -49.7758 -49.7756 -49.7756 -49.7532 -49.7532 -49.7531 -49.7531 -49.7397 -49.7397 -49.7397 -49.7397 -23.5000 -23.5000 -23.4993 -23.4993 -23.4446 -23.4446 -23.4417 -23.4417 -22.7863 -22.7863 -22.7759 -22.7759 -22.7471 -22.7471 -22.7305 -22.7305 -22.6749 -22.6749 -22.6682 -22.6682 -15.0450 -15.0450 -15.0411 -15.0411 -14.9779 -14.9779 -14.9638 -14.9638 -14.8419 -14.8419 -14.8238 -14.8238 -14.6899 -14.6899 -14.6670 -14.6670 -14.4963 -14.4963 -14.4441 -14.4441 -14.3337 -14.3337 -14.2692 -14.2692 -14.1612 -14.1612 -14.1328 -14.1328 -14.0175 -14.0175 -14.0011 -14.0011 -13.9773 -13.9773 -13.9629 -13.9629 -13.8881 -13.8881 -13.8643 -13.8643 1.8455 1.8455 2.0926 2.0926 2.5727 2.5727 2.6668 2.6668 2.7141 2.7141 2.7542 2.7542 3.0653 3.0653 3.0901 3.0901 3.1803 3.1803 3.3401 3.3401 3.3886 3.3886 3.4793 3.4793 10.0602 10.0602 10.6141 10.6141 10.6828 10.6828 11.1194 11.1194 11.1568 11.1568 11.3689 11.3689 11.4748 11.4748 11.5351 11.5351 11.7795 11.7795 11.8568 11.8568 12.0817 12.0817 12.1147 12.1147 12.1856 12.1856 12.4141 12.4141 12.4838 12.4838 12.6120 12.6120 12.7648 12.7648 12.7925 12.7925 13.0650 13.0650 13.1444 13.1444 13.1854 13.1854 13.3712 13.3712 13.4142 13.4142 13.5622 13.5622 13.7437 13.7437 13.8417 13.8417 14.1691 14.1691 14.2489 14.2489 14.3245 14.3245 14.4630 14.4630 14.5746 14.5746 14.8091 14.8091 14.9343 14.9343 15.0173 15.0173 15.1889 15.1889 15.3037 15.3037 16.4574 16.4574 16.6805 16.6805 17.0374 17.0374 17.1537 17.1537 17.2933 17.2933 17.4791 17.4791 18.5857 18.5857 18.9999 18.9999 19.2156 19.2156 19.5748 19.5748 19.9558 19.9558 19.9871 19.9871 20.5842 20.5842 20.7434 20.7434 20.8322 20.8322 21.0038 21.0038 21.1859 21.1859 21.2679 21.2679 21.7040 21.7040 21.7498 21.7498 21.9418 21.9418 22.0146 22.0146 22.2202 22.2203 22.2673 22.2674 22.3077 22.3078 22.3966 22.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7988 PWs) bands (ev): -50.5540 -50.5540 -50.5535 -50.5535 -50.5289 -50.5289 -50.5287 -50.5287 -49.7820 -49.7820 -49.7815 -49.7815 -49.7436 -49.7436 -49.7434 -49.7434 -49.7433 -49.7433 -49.7433 -49.7433 -23.5062 -23.5062 -23.5055 -23.5055 -23.4400 -23.4400 -23.4337 -23.4337 -22.7778 -22.7778 -22.7774 -22.7774 -22.7602 -22.7602 -22.7593 -22.7593 -22.6565 -22.6565 -22.6507 -22.6507 -15.0641 -15.0641 -15.0516 -15.0516 -14.9505 -14.9505 -14.9440 -14.9440 -14.8737 -14.8737 -14.8380 -14.8380 -14.6843 -14.6843 -14.6364 -14.6364 -14.4520 -14.4520 -14.4386 -14.4386 -14.3708 -14.3708 -14.3500 -14.3500 -14.1586 -14.1586 -14.0934 -14.0934 -14.0371 -14.0371 -14.0151 -14.0151 -13.9978 -13.9978 -13.9872 -13.9872 -13.8307 -13.8307 -13.8215 -13.8215 1.5520 1.5520 2.1966 2.1966 2.5954 2.5954 2.7129 2.7129 2.8198 2.8198 2.8749 2.8749 2.9182 2.9182 3.0626 3.0626 3.1678 3.1678 3.2717 3.2717 3.3831 3.3831 3.6674 3.6674 10.1615 10.1615 10.1962 10.1962 10.6978 10.6978 11.0091 11.0091 11.3284 11.3284 11.3798 11.3798 11.4952 11.4952 11.5787 11.5787 11.8154 11.8154 12.0080 12.0080 12.0906 12.0906 12.2362 12.2362 12.3253 12.3253 12.3690 12.3690 12.4778 12.4778 12.5374 12.5374 12.7451 12.7451 12.8416 12.8416 12.8902 12.8902 12.9845 12.9845 13.1741 13.1741 13.2286 13.2286 13.3042 13.3042 13.4800 13.4800 13.8045 13.8045 13.8876 13.8876 14.1643 14.1643 14.3636 14.3636 14.3924 14.3924 14.5621 14.5621 14.6142 14.6142 14.6374 14.6374 14.8402 14.8402 15.1323 15.1323 15.5226 15.5226 15.8021 15.8021 16.2068 16.2068 16.3061 16.3061 16.5710 16.5710 17.5651 17.5651 17.6861 17.6861 17.9699 17.9699 18.8762 18.8762 18.9678 18.9678 19.0697 19.0697 19.2218 19.2218 19.5323 19.5323 20.3522 20.3522 20.4814 20.4814 20.5881 20.5881 20.8716 20.8716 20.9592 20.9592 21.1350 21.1350 21.2782 21.2782 21.4593 21.4593 21.6523 21.6523 21.7156 21.7156 21.9660 21.9660 22.0728 22.0728 22.2801 22.2802 22.2978 22.2978 22.3449 22.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.3242 0.3242 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 ( 7991 PWs) bands (ev): -50.5539 -50.5539 -50.5536 -50.5536 -50.5288 -50.5288 -50.5288 -50.5288 -49.7818 -49.7818 -49.7816 -49.7816 -49.7435 -49.7435 -49.7434 -49.7434 -49.7433 -49.7433 -49.7433 -49.7433 -23.5060 -23.5060 -23.5056 -23.5056 -23.4385 -23.4385 -23.4352 -23.4352 -22.7777 -22.7777 -22.7775 -22.7775 -22.7600 -22.7600 -22.7596 -22.7596 -22.6550 -22.6550 -22.6522 -22.6522 -15.0600 -15.0600 -15.0537 -15.0537 -14.9485 -14.9485 -14.9445 -14.9445 -14.8687 -14.8687 -14.8502 -14.8502 -14.6728 -14.6728 -14.6490 -14.6490 -14.4449 -14.4449 -14.4383 -14.4383 -14.3695 -14.3695 -14.3581 -14.3581 -14.1387 -14.1387 -14.1060 -14.1060 -14.0308 -14.0308 -14.0189 -14.0189 -13.9985 -13.9985 -13.9920 -13.9920 -13.8285 -13.8285 -13.8239 -13.8239 1.6581 1.6581 1.9424 1.9424 2.6582 2.6582 2.7068 2.7068 2.8571 2.8571 2.8912 2.8912 3.0578 3.0578 3.0957 3.0957 3.1700 3.1700 3.2792 3.2792 3.3683 3.3683 3.5295 3.5295 10.2963 10.2963 10.4448 10.4448 10.6607 10.6607 10.8307 10.8307 11.0263 11.0263 11.2003 11.2003 11.5549 11.5549 11.6836 11.6836 11.7645 11.7645 11.8703 11.8703 12.1741 12.1741 12.2089 12.2089 12.2845 12.2845 12.3666 12.3666 12.4529 12.4529 12.5720 12.5720 12.6504 12.6504 12.8885 12.8885 12.9936 12.9936 13.1544 13.1544 13.2361 13.2361 13.4005 13.4005 13.5046 13.5046 13.6904 13.6904 13.8609 13.8609 13.8793 13.8793 14.0710 14.0710 14.1037 14.1037 14.4334 14.4334 14.5067 14.5067 14.6038 14.6038 14.7850 14.7850 14.8339 14.8339 14.9836 14.9836 15.0338 15.0338 15.3296 15.3296 16.7269 16.7269 16.7543 16.7543 16.9597 16.9597 17.3364 17.3364 17.4221 17.4221 17.6051 17.6051 18.9980 18.9980 19.0422 19.0422 19.1841 19.1841 19.3395 19.3395 19.6557 19.6557 20.1792 20.1792 20.4307 20.4307 20.4510 20.4510 20.7989 20.7989 21.0537 21.0537 21.1735 21.1735 21.2620 21.2620 21.5014 21.5014 21.7049 21.7049 21.7491 21.7491 21.8484 21.8484 22.0905 22.0905 22.1862 22.1862 22.3141 22.3141 22.3948 22.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8000 PWs) bands (ev): -50.5463 -50.5463 -50.5459 -50.5459 -50.5366 -50.5366 -50.5364 -50.5364 -49.7615 -49.7615 -49.7610 -49.7610 -49.7610 -49.7610 -49.7609 -49.7609 -49.7465 -49.7465 -49.7463 -49.7463 -23.4857 -23.4857 -23.4835 -23.4835 -23.4605 -23.4605 -23.4561 -23.4561 -22.7618 -22.7618 -22.7598 -22.7598 -22.7201 -22.7201 -22.7194 -22.7194 -22.7128 -22.7128 -22.7102 -22.7102 -15.0556 -15.0556 -15.0441 -15.0441 -14.9598 -14.9598 -14.9294 -14.9294 -14.8437 -14.8437 -14.8147 -14.8147 -14.7145 -14.7145 -14.6874 -14.6874 -14.4437 -14.4437 -14.3974 -14.3974 -14.2973 -14.2973 -14.2785 -14.2785 -14.2662 -14.2662 -14.2311 -14.2311 -13.9762 -13.9762 -13.9506 -13.9506 -13.9499 -13.9499 -13.9307 -13.9307 -13.9198 -13.9198 -13.9107 -13.9107 2.1479 2.1479 2.3371 2.3371 2.5037 2.5037 2.6816 2.6816 2.7279 2.7279 2.7336 2.7336 2.7607 2.7607 2.9388 2.9388 3.0978 3.0978 3.3001 3.3001 3.4465 3.4465 3.4608 3.4608 9.9507 9.9507 10.3999 10.3999 10.7534 10.7534 11.3293 11.3293 11.3931 11.3931 11.4585 11.4585 11.5994 11.5994 11.7033 11.7033 11.8788 11.8788 11.9768 11.9768 12.1271 12.1271 12.1793 12.1793 12.2393 12.2393 12.3100 12.3100 12.3173 12.3173 12.4217 12.4217 12.5758 12.5758 12.6342 12.6342 12.7991 12.7991 12.8391 12.8391 13.0687 13.0687 13.2247 13.2247 13.5666 13.5666 13.6095 13.6095 13.7083 13.7083 13.9456 13.9456 14.0864 14.0864 14.3599 14.3599 14.4749 14.4749 14.6170 14.6170 14.8809 14.8809 15.1350 15.1350 15.1823 15.1823 15.3484 15.3484 15.4527 15.4527 15.5506 15.5506 15.7015 15.7015 15.9638 15.9638 16.0877 16.0877 17.4601 17.4601 17.5331 17.5331 17.6528 17.6528 18.5160 18.5160 18.7954 18.7954 18.9129 18.9129 19.0382 19.0382 19.8747 19.8747 20.5502 20.5502 20.6739 20.6739 20.7315 20.7315 21.0663 21.0663 21.0909 21.0909 21.3024 21.3024 21.4395 21.4395 21.6370 21.6370 21.7826 21.7826 21.8342 21.8342 22.0463 22.0463 22.0807 22.0807 22.2102 22.2102 22.2384 22.2385 22.3604 22.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9643 0.9643 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 ( 7967 PWs) bands (ev): -50.5462 -50.5462 -50.5460 -50.5460 -50.5366 -50.5366 -50.5364 -50.5364 -49.7614 -49.7614 -49.7611 -49.7611 -49.7610 -49.7610 -49.7609 -49.7609 -49.7464 -49.7464 -49.7463 -49.7463 -23.4851 -23.4851 -23.4839 -23.4839 -23.4594 -23.4594 -23.4571 -23.4571 -22.7611 -22.7611 -22.7602 -22.7602 -22.7196 -22.7196 -22.7192 -22.7192 -22.7124 -22.7124 -22.7110 -22.7110 -15.0529 -15.0529 -15.0472 -15.0472 -14.9518 -14.9518 -14.9363 -14.9363 -14.8369 -14.8369 -14.8218 -14.8218 -14.7095 -14.7095 -14.6953 -14.6953 -14.4312 -14.4312 -14.4079 -14.4079 -14.2936 -14.2936 -14.2857 -14.2857 -14.2547 -14.2547 -14.2386 -14.2386 -13.9676 -13.9676 -13.9537 -13.9537 -13.9431 -13.9431 -13.9336 -13.9336 -13.9216 -13.9216 -13.9167 -13.9167 2.2184 2.2184 2.3636 2.3636 2.4382 2.4382 2.4827 2.4827 2.6514 2.6514 2.6896 2.6896 3.0427 3.0427 3.0788 3.0788 3.1751 3.1751 3.2559 3.2559 3.3478 3.3478 3.3849 3.3849 10.1782 10.1782 10.5992 10.5992 10.7640 10.7640 10.9587 10.9587 11.0926 11.0926 11.4711 11.4711 11.6388 11.6388 11.6834 11.6834 11.7384 11.7384 11.8319 11.8319 11.8886 11.8886 11.9461 11.9461 12.2802 12.2802 12.3948 12.3948 12.4799 12.4799 12.5691 12.5691 12.6407 12.6407 12.7233 12.7233 12.8847 12.8847 13.0028 13.0028 13.3400 13.3400 13.3745 13.3745 13.6533 13.6533 13.6805 13.6805 13.9566 13.9566 14.0446 14.0446 14.1947 14.1947 14.2363 14.2363 14.4483 14.4483 14.5530 14.5530 14.7339 14.7339 14.8089 14.8089 14.8684 14.8684 15.0069 15.0069 15.1738 15.1738 15.2289 15.2289 16.3366 16.3366 16.5158 16.5158 16.5913 16.5913 17.1246 17.1246 17.1722 17.1722 17.2420 17.2420 18.8436 18.8436 18.9689 18.9689 19.0399 19.0399 19.3136 19.3136 19.5865 19.5865 20.1137 20.1137 20.7429 20.7429 20.8709 20.8709 20.9374 20.9374 21.2190 21.2190 21.2839 21.2839 21.4229 21.4229 21.5985 21.5985 21.7584 21.7584 21.8920 21.8920 22.1368 22.1368 22.2201 22.2201 22.2817 22.2817 22.3480 22.3481 22.4282 22.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3057 0.3057 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.9578 ev ! total energy = -1653.44475551 Ry Harris-Foulkes estimate = -1653.44475551 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.62640138 Ry hartree contribution = 201.60380242 Ry xc contribution = -478.73897684 Ry ewald contribution = -1206.68250899 Ry smearing contrib. (-TS) = -0.00067072 Ry convergence has been achieved in 11 iterations Writing output data file Ta5N6.save init_run : 8.86s CPU 5.65s WALL ( 1 calls) electrons : 233.09s CPU 176.36s WALL ( 1 calls) Called by init_run: wfcinit : 7.39s CPU 4.80s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 187.01s CPU 151.72s WALL ( 11 calls) sum_band : 38.80s CPU 20.57s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.22s CPU 0.12s WALL ( 12 calls) newd : 7.04s CPU 3.94s WALL ( 12 calls) mix_rho : 0.18s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.26s WALL ( 230 calls) cegterg : 180.47s CPU 148.32s WALL ( 110 calls) Called by sum_band: sum_band:bec : 5.58s CPU 2.82s WALL ( 110 calls) addusdens : 1.89s CPU 1.21s WALL ( 11 calls) Called by *egterg: h_psi : 102.00s CPU 69.29s WALL ( 523 calls) s_psi : 12.48s CPU 11.13s WALL ( 523 calls) g_psi : 0.11s CPU 0.12s WALL ( 403 calls) cdiaghg : 53.09s CPU 53.81s WALL ( 513 calls) cegterg:over : 6.60s CPU 6.59s WALL ( 403 calls) cegterg:upda : 4.93s CPU 4.98s WALL ( 403 calls) cegterg:last : 2.21s CPU 2.24s WALL ( 110 calls) cdiaghg:chol : 3.61s CPU 3.65s WALL ( 513 calls) cdiaghg:inve : 2.66s CPU 2.74s WALL ( 513 calls) cdiaghg:para : 5.23s CPU 5.23s WALL ( 1026 calls) Called by h_psi: h_psi:vloc : 74.59s CPU 48.71s WALL ( 523 calls) h_psi:vnl : 26.98s CPU 20.26s WALL ( 523 calls) add_vuspsi : 13.51s CPU 10.45s WALL ( 523 calls) General routines calbec : 21.85s CPU 14.07s WALL ( 633 calls) fft : 0.71s CPU 0.36s WALL ( 356 calls) ffts : 0.10s CPU 0.04s WALL ( 92 calls) fftw : 88.86s CPU 55.35s WALL ( 325240 calls) interpolate : 0.22s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 28.79s CPU 19.70s WALL ( 325688 calls) PWSCF : 4m 6.57s CPU 3m 8.54s WALL This run was terminated on: 20: 3:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=