Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:17 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 21 12 4 779 344 57 Max 22 13 6 788 363 66 Sum 769 463 151 28171 12743 2189 bravais-lattice index = 14 lattice parameter (alat) = 5.9054 a.u. unit-cell volume = 283.3651 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.905394 celldm(2)= 1.000000 celldm(3)= 1.588800 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 1.588800 ) 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 0.629406 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1258812), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2517623), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1258812), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2517623), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1258812), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2517623), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1258812), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2517623), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1258812), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2517623), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1258812), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2517623), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1258812), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2517623), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1258812), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2517623), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1258812), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2517623), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1258812), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2517623), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1258812), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2517623), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1258812), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2517623), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1258812), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2517623), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1258812), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2517623), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1258812), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2517623), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1258812), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2517623), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1258812), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2517623), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1258812), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2517623), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1258812), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2517623), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 28171 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 12743 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 94, 38) NL pseudopotentials 0.06 Mb ( 47, 82) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 781) G-vector shells 0.00 Mb ( 371) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 94, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 82, 2, 38) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 29.99731, renormalised to 30.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 18.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 4.7 secs total energy = -248.23492426 Ry Harris-Foulkes estimate = -248.81748317 Ry estimated scf accuracy < 0.73815966 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 7.9 secs total energy = -248.19573764 Ry Harris-Foulkes estimate = -249.17953084 Ry estimated scf accuracy < 2.53458983 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.4 secs total energy = -248.63974176 Ry Harris-Foulkes estimate = -248.65883335 Ry estimated scf accuracy < 0.04417490 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -248.64728806 Ry Harris-Foulkes estimate = -248.64764302 Ry estimated scf accuracy < 0.00121302 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 4.3 total cpu time spent up to now is 15.9 secs total energy = -248.64748246 Ry Harris-Foulkes estimate = -248.64776277 Ry estimated scf accuracy < 0.00059974 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -248.64754121 Ry Harris-Foulkes estimate = -248.64755037 Ry estimated scf accuracy < 0.00002131 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 20.6 secs total energy = -248.64754714 Ry Harris-Foulkes estimate = -248.64754771 Ry estimated scf accuracy < 0.00000152 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 2.6 total cpu time spent up to now is 22.9 secs total energy = -248.64754736 Ry Harris-Foulkes estimate = -248.64754739 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.3 total cpu time spent up to now is 25.4 secs total energy = -248.64754737 Ry Harris-Foulkes estimate = -248.64754738 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -37.4831 -37.4831 -37.3353 -37.3353 -15.0398 -15.0398 -14.6138 -14.6138 -13.1015 -13.1015 -12.6038 -12.6038 -12.4775 -12.4775 -12.4217 -12.4217 5.6702 5.6702 11.5724 11.5724 13.9386 13.9386 13.9626 13.9626 15.4542 15.4542 17.2609 17.2609 17.6114 17.6114 17.7549 17.7549 18.1559 18.1559 18.2306 18.2306 19.3920 19.3948 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 0.9997 0.9997 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 0.1259 ( 1593 PWs) bands (ev): -37.4684 -37.4684 -37.3494 -37.3494 -14.9942 -14.9942 -14.6485 -14.6485 -13.0486 -13.0486 -12.5918 -12.5918 -12.4968 -12.4968 -12.4896 -12.4896 5.7829 5.7829 11.4533 11.4533 13.8548 13.8548 13.8786 13.8786 15.5337 15.5337 16.9445 16.9445 17.3484 17.3484 17.4622 17.4622 18.5340 18.5340 18.5956 18.5956 19.8084 19.8116 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 0.8566 0.8566 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2518 ( 1616 PWs) bands (ev): -37.4330 -37.4330 -37.3863 -37.3863 -14.8818 -14.8818 -14.7433 -14.7433 -12.9036 -12.9036 -12.6781 -12.6781 -12.5605 -12.5605 -12.5212 -12.5212 5.9772 5.9772 11.2363 11.2363 13.7345 13.7345 13.7581 13.7581 15.8008 15.8008 16.4220 16.4220 17.0188 17.0188 17.1152 17.1152 19.4228 19.4229 19.4727 19.4727 20.2047 20.2093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1617 PWs) bands (ev): -37.4695 -37.4695 -37.3306 -37.3306 -15.0416 -15.0416 -14.6501 -14.6501 -13.1064 -13.1064 -12.6526 -12.6526 -12.5377 -12.5377 -12.4423 -12.4423 5.8366 5.8366 11.8684 11.8684 13.3011 13.3011 13.9921 13.9921 15.6948 15.6948 16.9211 16.9211 17.3922 17.3922 17.8572 17.8572 17.9266 17.9266 18.0263 18.0263 19.8315 19.8316 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 0.1935 0.1935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1259 ( 1597 PWs) bands (ev): -37.4560 -37.4560 -37.3436 -37.3436 -15.0006 -15.0006 -14.6829 -14.6829 -13.0559 -13.0559 -12.6399 -12.6399 -12.5764 -12.5764 -12.4842 -12.4842 5.9307 5.9307 11.7424 11.7424 13.3890 13.3890 13.8374 13.8374 15.6583 15.6583 16.6854 16.6854 17.1749 17.1749 17.7756 17.7756 18.1127 18.1127 18.6340 18.6340 20.0842 20.0843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2518 ( 1598 PWs) bands (ev): -37.4222 -37.4222 -37.3780 -37.3780 -14.8996 -14.8996 -14.7710 -14.7710 -12.9212 -12.9212 -12.7168 -12.7168 -12.5998 -12.5998 -12.5469 -12.5469 6.0815 6.0815 11.5470 11.5470 13.4874 13.4874 13.7759 13.7759 15.7915 15.7915 16.1788 16.1788 16.7730 16.7730 17.3996 17.3996 19.1329 19.1329 19.4915 19.4915 20.1384 20.1384 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 0.1220 0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1599 PWs) bands (ev): -37.4346 -37.4346 -37.3184 -37.3184 -15.0498 -15.0498 -14.7482 -14.7482 -13.1139 -13.1139 -12.7622 -12.7622 -12.6965 -12.6965 -12.4874 -12.4874 6.2132 6.2132 12.3293 12.3293 12.6940 12.6940 13.9802 13.9802 15.3898 15.3898 16.0590 16.0590 16.9851 16.9851 18.0208 18.0208 18.5359 18.5359 18.8429 18.8429 20.5820 20.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1259 ( 1598 PWs) bands (ev): -37.4239 -37.4239 -37.3293 -37.3293 -15.0203 -15.0203 -14.7766 -14.7766 -13.0730 -13.0730 -12.7519 -12.7519 -12.7298 -12.7298 -12.5109 -12.5109 6.2758 6.2758 12.1069 12.1069 12.8627 12.8627 13.8495 13.8495 15.1965 15.1965 16.1758 16.1758 17.1670 17.1670 18.4645 18.4645 18.6272 18.6272 18.8154 18.8154 20.5501 20.5505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2518 ( 1595 PWs) bands (ev): -37.3954 -37.3954 -37.3580 -37.3580 -14.9479 -14.9479 -14.8475 -14.8475 -12.9758 -12.9758 -12.8356 -12.8356 -12.6802 -12.6802 -12.5825 -12.5825 6.3210 6.3210 12.0858 12.0858 13.0474 13.0474 13.8903 13.8903 15.4942 15.4942 15.7393 15.7393 16.7315 16.7315 18.1790 18.1791 19.1736 19.1736 19.6186 19.6187 19.9636 19.9638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1591 PWs) bands (ev): -37.3922 -37.3922 -37.3075 -37.3075 -15.0629 -15.0629 -14.8747 -14.8747 -13.1117 -13.1117 -12.8825 -12.8825 -12.8504 -12.8504 -12.5463 -12.5463 6.5349 6.5349 11.9003 11.9003 13.2561 13.2561 13.8176 13.8176 14.5957 14.5957 15.9138 15.9138 16.9725 16.9725 18.8598 18.8598 19.5593 19.5593 20.0200 20.0200 20.9925 20.9925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1259 ( 1592 PWs) bands (ev): -37.3843 -37.3843 -37.3155 -37.3155 -15.0465 -15.0465 -14.8973 -14.8973 -13.0936 -13.0936 -12.9160 -12.9160 -12.8190 -12.8190 -12.5555 -12.5555 6.5752 6.5752 11.6999 11.6999 13.2777 13.2777 13.7996 13.7996 14.5480 14.5480 16.1282 16.1282 17.3389 17.3389 19.3810 19.3810 19.4745 19.4745 19.8373 19.8373 20.7172 20.7173 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 0.9233 0.9233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2518 ( 1595 PWs) bands (ev): -37.3637 -37.3637 -37.3363 -37.3363 -15.0071 -15.0071 -14.9471 -14.9471 -13.0548 -13.0548 -12.9788 -12.9788 -12.7289 -12.7289 -12.6097 -12.6097 6.5325 6.5325 11.8314 11.8314 13.2434 13.2434 13.9623 13.9623 15.0487 15.0487 15.9867 15.9867 17.0161 17.0161 18.9142 18.9142 19.3822 19.3822 19.9151 19.9151 20.1147 20.1147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1590 PWs) bands (ev): -37.3595 -37.3595 -37.3054 -37.3054 -15.0630 -15.0630 -14.9764 -14.9764 -13.0893 -13.0893 -13.0158 -13.0158 -12.8891 -12.8891 -12.5939 -12.5939 6.6666 6.6666 11.7544 11.7544 13.4564 13.4564 13.6712 13.6712 14.1137 14.1137 16.0199 16.0199 17.3105 17.3105 20.0325 20.0325 20.4354 20.4354 20.9603 20.9603 21.4022 21.4022 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 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1259 ( 1585 PWs) bands (ev): -37.3542 -37.3542 -37.3104 -37.3104 -15.0583 -15.0583 -14.9917 -14.9917 -13.0970 -13.0970 -13.0431 -13.0431 -12.8363 -12.8363 -12.5970 -12.5970 6.6676 6.6676 11.6150 11.6150 13.3353 13.3353 13.7569 13.7569 14.3431 14.3431 16.3540 16.3540 17.3676 17.3676 19.9482 19.9482 20.0513 20.0513 20.5794 20.5794 21.1153 21.1153 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 0.5945 0.5945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2518 ( 1582 PWs) bands (ev): -37.3409 -37.3409 -37.3236 -37.3236 -15.0446 -15.0446 -15.0228 -15.0228 -13.1038 -13.1038 -13.0788 -13.0788 -12.7353 -12.7353 -12.6314 -12.6314 6.6130 6.6130 11.6037 11.6037 13.2098 13.2098 13.9904 13.9904 14.9471 14.9471 16.6422 16.6422 17.0930 17.0930 18.9023 18.9023 19.1957 19.1957 20.6721 20.6721 20.9520 20.9520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1605 PWs) bands (ev): -37.4455 -37.4455 -37.3219 -37.3219 -15.0467 -15.0467 -14.7171 -14.7171 -13.1113 -13.1113 -12.7351 -12.7351 -12.6428 -12.6428 -12.4776 -12.4776 6.1078 6.1078 12.3818 12.3818 12.6674 12.6674 13.9530 13.9530 15.6660 15.6660 16.1007 16.1007 17.1884 17.1884 17.7843 17.7843 18.1588 18.1588 18.7191 18.7191 20.1769 20.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1259 ( 1604 PWs) bands (ev): -37.4340 -37.4340 -37.3335 -37.3335 -15.0144 -15.0144 -14.7462 -14.7462 -13.0681 -13.0681 -12.7225 -12.7225 -12.6754 -12.6754 -12.5098 -12.5098 6.1581 6.1581 12.2470 12.2470 12.8672 12.8672 13.8713 13.8713 15.5414 15.5414 16.2168 16.2168 17.1613 17.1613 17.4672 17.4672 18.3494 18.3494 18.9738 18.9738 20.3253 20.3253 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2518 ( 1599 PWs) bands (ev): -37.4036 -37.4036 -37.3641 -37.3641 -14.9337 -14.9337 -14.8219 -14.8219 -12.9597 -12.9597 -12.7907 -12.7907 -12.6598 -12.6598 -12.5800 -12.5800 6.2417 6.2417 12.0934 12.0934 13.1361 13.1361 13.7769 13.7769 15.6471 15.6471 16.0794 16.0794 16.4641 16.4641 17.6727 17.6727 18.8127 18.8127 19.6278 19.6278 20.0512 20.0514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1598 PWs) bands (ev): -37.4069 -37.4069 -37.3104 -37.3104 -15.0581 -15.0581 -14.8281 -14.8281 -13.1069 -13.1069 -12.8579 -12.8579 -12.7881 -12.7881 -12.5401 -12.5401 6.4485 6.4485 12.1481 12.1481 13.1008 13.1008 13.7834 13.7834 15.0924 15.0924 15.6625 15.6625 16.8089 16.8089 18.4401 18.4401 18.8464 18.8464 19.9214 19.9214 20.5173 20.5173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1259 ( 1596 PWs) bands (ev): -37.3978 -37.3978 -37.3195 -37.3195 -15.0379 -15.0379 -14.8520 -14.8520 -13.0825 -13.0825 -12.8612 -12.8612 -12.7927 -12.7927 -12.5538 -12.5538 6.4773 6.4773 12.0861 12.0861 13.1262 13.1262 13.6709 13.6709 14.9991 14.9991 16.0160 16.0160 16.9510 16.9510 18.2668 18.2668 19.1640 19.1640 19.7224 19.7224 20.3726 20.3726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2518 ( 1602 PWs) bands (ev): -37.3745 -37.3745 -37.3433 -37.3433 -14.9873 -14.9873 -14.9089 -14.9089 -13.0307 -13.0307 -12.9163 -12.9163 -12.7302 -12.7302 -12.6080 -12.6080 6.4718 6.4718 12.2704 12.2704 13.1063 13.1063 13.6102 13.6102 15.4381 15.4381 15.9910 15.9910 16.6133 16.6133 18.1324 18.1324 19.1123 19.1123 19.5265 19.5265 20.4147 20.4147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1587 PWs) bands (ev): -37.3678 -37.3678 -37.3051 -37.3051 -15.0654 -15.0654 -14.9404 -14.9404 -13.0889 -13.0889 -12.9758 -12.9758 -12.8857 -12.8857 -12.6073 -12.6073 6.6491 6.6491 11.9627 11.9627 13.4270 13.4270 13.6364 13.6364 14.5225 14.5225 15.8119 15.8119 16.8396 16.8396 19.3606 19.3606 19.8041 19.8041 20.7850 20.7850 21.1832 21.1832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1259 ( 1588 PWs) bands (ev): -37.3620 -37.3620 -37.3110 -37.3110 -15.0565 -15.0565 -14.9584 -14.9584 -13.0975 -13.0975 -12.9945 -12.9945 -12.8469 -12.8469 -12.6065 -12.6065 6.6685 6.6685 11.7997 11.7997 13.4084 13.4084 13.5543 13.5543 14.6850 14.6850 16.1244 16.1244 17.0448 17.0448 19.4349 19.4349 19.7150 19.7150 20.0560 20.0560 21.0783 21.0783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2518 ( 1584 PWs) bands (ev): -37.3464 -37.3464 -37.3264 -37.3264 -15.0343 -15.0343 -14.9956 -14.9956 -13.1063 -13.1063 -13.0276 -13.0276 -12.7586 -12.7586 -12.6326 -12.6326 6.6292 6.6292 11.8577 11.8577 13.3238 13.3238 13.5642 13.5642 15.3112 15.3112 16.3291 16.3291 16.9589 16.9589 18.3405 18.3405 19.3058 19.3058 20.1812 20.1812 20.9326 20.9326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1594 PWs) bands (ev): -37.3492 -37.3492 -37.3065 -37.3065 -15.0586 -15.0586 -14.9976 -14.9976 -13.0583 -13.0583 -13.0509 -13.0509 -12.9078 -12.9078 -12.6397 -12.6397 6.6987 6.6987 11.9399 11.9399 13.4519 13.4519 13.5681 13.5681 14.3392 14.3392 15.9393 15.9393 17.0428 17.0428 19.9061 19.9061 20.2199 20.2199 21.2331 21.2331 21.6355 21.6355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1259 ( 1593 PWs) bands (ev): -37.3452 -37.3452 -37.3105 -37.3105 -15.0592 -15.0592 -15.0082 -15.0082 -13.0982 -13.0982 -13.0594 -13.0594 -12.8453 -12.8453 -12.6378 -12.6378 6.6828 6.6828 11.8779 11.8779 13.3746 13.3746 13.5744 13.5744 14.6757 14.6757 16.1450 16.1450 17.0774 17.0774 19.0320 19.0320 20.4514 20.4514 20.7107 20.7107 21.4179 21.4179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2518 ( 1569 PWs) bands (ev): -37.3343 -37.3343 -37.3204 -37.3204 -15.0533 -15.0533 -15.0320 -15.0320 -13.1377 -13.1377 -13.0722 -13.0722 -12.7569 -12.7569 -12.6480 -12.6480 6.6582 6.6582 11.7885 11.7885 13.2863 13.2863 13.5568 13.5568 15.3925 15.3925 16.5091 16.5091 17.2018 17.2018 17.8391 17.8391 20.2065 20.2065 20.3542 20.3542 20.9356 20.9356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1577 PWs) bands (ev): -37.3709 -37.3709 -37.3048 -37.3048 -15.0650 -15.0650 -14.9228 -14.9228 -13.0730 -13.0730 -12.9810 -12.9810 -12.8678 -12.8678 -12.6317 -12.6317 6.6454 6.6454 12.1898 12.1898 13.3764 13.3764 13.6299 13.6299 15.1536 15.1536 15.2920 15.2920 16.4114 16.4114 19.2401 19.2401 19.3913 19.3913 20.4870 20.4870 21.1585 21.1585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1259 ( 1580 PWs) bands (ev): -37.3648 -37.3648 -37.3111 -37.3111 -15.0564 -15.0564 -14.9398 -14.9398 -13.0922 -13.0922 -12.9752 -12.9752 -12.8450 -12.8450 -12.6299 -12.6299 6.6394 6.6394 12.2562 12.2562 13.2771 13.2771 13.4926 13.4926 15.3646 15.3646 15.6328 15.6328 16.4438 16.4438 18.4648 18.4648 19.8504 19.8504 19.9485 19.9485 21.2706 21.2706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2518 ( 1591 PWs) bands (ev): -37.3487 -37.3487 -37.3276 -37.3276 -15.0311 -15.0311 -14.9786 -14.9786 -13.1078 -13.1078 -12.9951 -12.9951 -12.7787 -12.7787 -12.6425 -12.6425 6.6297 6.6297 12.4563 12.4563 12.9133 12.9133 13.4449 13.4449 15.8510 15.8510 16.2009 16.2009 16.4687 16.4687 17.7461 17.7461 18.9866 18.9866 20.2392 20.2392 21.2099 21.2099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1588 PWs) bands (ev): -37.3415 -37.3415 -37.3079 -37.3079 -15.0601 -15.0601 -14.9944 -14.9944 -13.0699 -13.0699 -13.0210 -13.0210 -12.9116 -12.9116 -12.7190 -12.7190 6.7257 6.7257 12.3530 12.3530 13.1891 13.1891 13.7477 13.7477 14.9381 14.9381 15.6931 15.6931 16.2968 16.2968 19.7533 19.7533 20.0288 20.0288 20.5831 20.5831 21.1778 21.1778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1259 ( 1588 PWs) bands (ev): -37.3383 -37.3383 -37.3111 -37.3111 -15.0583 -15.0583 -15.0069 -15.0069 -13.1169 -13.1169 -13.0308 -13.0308 -12.8627 -12.8627 -12.6953 -12.6953 6.7401 6.7401 12.2209 12.2209 13.0911 13.0911 13.6569 13.6569 15.2264 15.2264 15.9377 15.9377 16.4706 16.4706 19.3620 19.3620 19.6252 19.6252 20.4422 20.4422 21.2666 21.2666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2518 ( 1587 PWs) bands (ev): -37.3300 -37.3300 -37.3193 -37.3193 -15.0517 -15.0517 -15.0307 -15.0307 -13.1651 -13.1651 -13.0483 -13.0483 -12.8036 -12.8036 -12.6631 -12.6631 6.7497 6.7497 12.1406 12.1406 12.8873 12.8873 13.5523 13.5523 15.9162 15.9162 16.3272 16.3272 16.6349 16.6349 18.1761 18.1761 19.2219 19.2219 20.5888 20.5888 21.0949 21.0949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1596 PWs) bands (ev): -37.3203 -37.3203 -37.3203 -37.3203 -15.0535 -15.0535 -15.0170 -15.0170 -13.0952 -13.0952 -13.0075 -13.0075 -12.8614 -12.8614 -12.8266 -12.8266 6.7491 6.7491 12.7635 12.7635 12.8410 12.8410 13.9135 13.9135 15.1708 15.1708 15.8435 15.8435 15.8650 15.8650 20.0835 20.0835 20.1293 20.1293 20.3961 20.3961 20.8936 20.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1259 ( 1599 PWs) bands (ev): -37.3203 -37.3203 -37.3203 -37.3203 -15.0540 -15.0540 -15.0276 -15.0276 -13.1375 -13.1375 -13.0327 -13.0327 -12.8472 -12.8472 -12.7564 -12.7564 6.7731 6.7731 12.6213 12.6213 12.6849 12.6849 13.8211 13.8211 15.4251 15.4251 16.0802 16.0802 16.1091 16.1091 19.6093 19.6093 19.8839 19.8839 19.9124 19.9124 21.1624 21.1624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2518 ( 1587 PWs) bands (ev): -37.3200 -37.3200 -37.3200 -37.3200 -15.0549 -15.0549 -15.0444 -15.0444 -13.1906 -13.1906 -13.0551 -13.0551 -12.8244 -12.8244 -12.6765 -12.6765 6.8124 6.8124 12.4190 12.4190 12.4647 12.4647 13.6964 13.6964 15.9407 15.9407 16.4786 16.4786 16.5130 16.5130 18.5415 18.5415 19.4837 19.4837 19.4971 19.4971 21.7446 21.7479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1259 ( 1597 PWs) bands (ev): -37.4560 -37.4560 -37.3436 -37.3436 -15.0010 -15.0010 -14.6827 -14.6827 -13.0564 -13.0564 -12.6394 -12.6394 -12.5715 -12.5715 -12.4891 -12.4891 5.9218 5.9218 11.7587 11.7587 13.3569 13.3569 14.0187 14.0187 15.5759 15.5759 16.7068 16.7068 17.1407 17.1407 17.4748 17.4748 18.2496 18.2496 18.6751 18.6751 19.7657 19.7657 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2518 ( 1598 PWs) bands (ev): -37.4222 -37.4222 -37.3780 -37.3780 -14.9001 -14.9001 -14.7705 -14.7705 -12.9225 -12.9225 -12.7138 -12.7138 -12.5980 -12.5980 -12.5504 -12.5504 6.0754 6.0754 11.5616 11.5616 13.4584 13.4584 13.8782 13.8782 15.6843 15.6843 16.2859 16.2859 16.7786 16.7786 17.2634 17.2634 19.0801 19.0801 19.4953 19.4953 20.0087 20.0087 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1259 ( 1598 PWs) bands (ev): -37.4239 -37.4239 -37.3293 -37.3293 -15.0225 -15.0225 -14.7747 -14.7747 -13.0767 -13.0767 -12.7552 -12.7552 -12.7104 -12.7104 -12.5228 -12.5228 6.2184 6.2184 12.4684 12.4684 12.7704 12.7704 14.1178 14.1178 15.3655 15.3655 15.9839 15.9839 16.7112 16.7112 17.6646 17.6646 18.6957 18.6957 18.7574 18.7574 20.4314 20.4315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2518 ( 1595 PWs) bands (ev): -37.3953 -37.3953 -37.3581 -37.3581 -14.9511 -14.9511 -14.8445 -14.8445 -12.9823 -12.9823 -12.8272 -12.8272 -12.6661 -12.6661 -12.5982 -12.5982 6.2840 6.2840 12.2742 12.2742 13.0614 13.0614 14.0533 14.0533 15.2441 15.2441 16.0798 16.0798 16.4043 16.4043 17.7788 17.7788 19.0852 19.0852 19.1058 19.1058 20.1441 20.1443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1259 ( 1592 PWs) bands (ev): -37.3842 -37.3842 -37.3155 -37.3155 -15.0518 -15.0518 -14.8923 -14.8923 -13.0999 -13.0999 -12.9166 -12.9166 -12.7967 -12.7967 -12.5700 -12.5700 6.4686 6.4686 12.2033 12.2033 13.2440 13.2440 13.9989 13.9989 15.0207 15.0207 15.5569 15.5569 16.6663 16.6663 18.3454 18.3454 19.1876 19.1876 19.7981 19.7981 20.9529 20.9529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2518 ( 1595 PWs) bands (ev): -37.3636 -37.3636 -37.3364 -37.3364 -15.0147 -15.0147 -14.9397 -14.9397 -13.0622 -13.0622 -12.9728 -12.9728 -12.7064 -12.7064 -12.6303 -12.6303 6.4671 6.4671 12.1518 12.1518 13.2543 13.2543 14.0999 14.0999 15.3981 15.3981 15.5207 15.5207 16.7014 16.7014 18.2710 18.2710 18.9164 18.9164 19.8364 19.8365 20.3875 20.3876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1259 ( 1585 PWs) bands (ev): -37.3542 -37.3542 -37.3104 -37.3104 -15.0639 -15.0639 -14.9863 -14.9863 -13.1006 -13.1006 -13.0426 -13.0426 -12.8252 -12.8252 -12.6046 -12.6046 6.6098 6.6098 11.8398 11.8398 13.3558 13.3558 13.8252 13.8252 14.5524 14.5524 15.9822 15.9822 17.1036 17.1036 19.3005 19.3005 19.8482 19.8482 20.6376 20.6376 21.3973 21.3973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2518 ( 1582 PWs) bands (ev): -37.3408 -37.3408 -37.3236 -37.3236 -15.0530 -15.0530 -15.0145 -15.0145 -13.1073 -13.1073 -13.0761 -13.0761 -12.7239 -12.7239 -12.6417 -12.6417 6.5777 6.5777 11.7432 11.7432 13.2173 13.2173 14.0412 14.0412 15.1330 15.1330 16.2858 16.2858 17.0193 17.0193 18.6428 18.6428 19.0836 19.0836 20.6399 20.6399 21.0650 21.0650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1259 ( 1596 PWs) bands (ev): -37.3978 -37.3978 -37.3195 -37.3195 -15.0402 -15.0402 -14.8499 -14.8499 -13.0859 -13.0859 -12.8622 -12.8622 -12.7795 -12.7795 -12.5622 -12.5622 6.4250 6.4250 12.4529 12.4529 13.0253 13.0253 13.7073 13.7073 15.4664 15.4664 15.5802 15.5802 16.7816 16.7816 17.5884 17.5884 19.0417 19.0417 19.8147 19.8147 20.5932 20.5932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.2518 ( 1602 PWs) bands (ev): -37.3743 -37.3743 -37.3434 -37.3434 -14.9906 -14.9906 -14.9057 -14.9057 -13.0347 -13.0347 -12.9130 -12.9130 -12.7193 -12.7193 -12.6180 -12.6180 6.4392 6.4392 12.5638 12.5638 13.0318 13.0318 13.5696 13.5696 15.6714 15.6714 15.8357 15.8357 16.5922 16.5922 17.4859 17.4859 19.1311 19.1311 19.7000 19.7000 20.2642 20.2642 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1259 ( 1588 PWs) bands (ev): -37.3620 -37.3620 -37.3110 -37.3110 -15.0614 -15.0614 -14.9538 -14.9538 -13.1012 -13.1012 -12.9966 -12.9966 -12.8304 -12.8304 -12.6168 -12.6168 6.5979 6.5979 12.1443 12.1443 13.3983 13.3983 13.6171 13.6171 14.9723 14.9723 15.7322 15.7322 16.7753 16.7753 18.3053 18.3053 20.0063 20.0063 20.4784 20.4784 21.1812 21.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.2518 ( 1584 PWs) bands (ev): -37.3464 -37.3464 -37.3264 -37.3264 -15.0412 -15.0412 -14.9888 -14.9888 -13.1086 -13.1086 -13.0268 -13.0268 -12.7456 -12.7456 -12.6438 -12.6438 6.5857 6.5857 12.0947 12.0947 13.3301 13.3301 13.5295 13.5295 15.6023 15.6023 16.0601 16.0601 17.0598 17.0598 17.4213 17.4213 19.7462 19.7462 20.0410 20.0410 20.8188 20.8188 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 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1259 ( 1588 PWs) bands (ev): -37.3383 -37.3383 -37.3111 -37.3111 -15.0601 -15.0601 -15.0052 -15.0052 -13.1168 -13.1168 -13.0328 -13.0328 -12.8574 -12.8574 -12.6985 -12.6985 6.7265 6.7265 12.3218 12.3218 13.0441 13.0441 13.6932 13.6932 15.2646 15.2646 15.8716 15.8716 16.4197 16.4197 18.8736 18.8736 20.0733 20.0733 20.4896 20.4896 21.3937 21.3937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2518 ( 1587 PWs) bands (ev): -37.3300 -37.3300 -37.3193 -37.3193 -15.0542 -15.0542 -15.0283 -15.0283 -13.1651 -13.1651 -13.0487 -13.0487 -12.8012 -12.8012 -12.6649 -12.6649 6.7409 6.7409 12.2326 12.2326 12.8201 12.8201 13.5618 13.5618 16.0058 16.0058 16.2563 16.2563 16.6723 16.6723 17.8885 17.8885 19.3992 19.3992 20.5930 20.5930 21.1158 21.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.3728 ev ! total energy = -248.64754737 Ry Harris-Foulkes estimate = -248.64754738 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -32.38452424 Ry hartree contribution = 32.71094277 Ry xc contribution = -41.76933210 Ry ewald contribution = -207.20456610 Ry smearing contrib. (-TS) = -0.00006771 Ry convergence has been achieved in 10 iterations Writing output data file Nb2C.save init_run : 1.04s CPU 1.13s WALL ( 1 calls) electrons : 23.70s CPU 25.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.96s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.94s CPU 21.07s WALL ( 10 calls) sum_band : 3.42s CPU 3.53s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.31s CPU 0.32s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 1050 calls) cegterg : 19.37s CPU 19.85s WALL ( 500 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.04s WALL ( 500 calls) addusdens : 0.11s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 11.82s CPU 12.15s WALL ( 1983 calls) s_psi : 0.45s CPU 0.51s WALL ( 1983 calls) g_psi : 0.02s CPU 0.02s WALL ( 1433 calls) cdiaghg : 6.66s CPU 6.73s WALL ( 1933 calls) cegterg:over : 0.44s CPU 0.44s WALL ( 1433 calls) cegterg:upda : 0.27s CPU 0.30s WALL ( 1433 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 500 calls) cdiaghg:chol : 0.37s CPU 0.35s WALL ( 1933 calls) cdiaghg:inve : 0.20s CPU 0.16s WALL ( 1933 calls) cdiaghg:para : 0.33s CPU 0.40s WALL ( 3866 calls) Called by h_psi: h_psi:vloc : 10.60s CPU 10.85s WALL ( 1983 calls) h_psi:vnl : 1.22s CPU 1.29s WALL ( 1983 calls) add_vuspsi : 0.61s CPU 0.68s WALL ( 1983 calls) General routines calbec : 0.79s CPU 0.79s WALL ( 2483 calls) fft : 0.05s CPU 0.05s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 11.98s CPU 12.21s WALL ( 245488 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 5.46s CPU 5.69s WALL ( 245897 calls) PWSCF : 27.01s CPU 31.06s WALL This run was terminated on: 17: 6:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=