Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:31 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 10 3 1708 272 45 Max 38 11 4 1711 285 54 Sum 1333 385 121 61569 9975 1785 bravais-lattice index = 14 lattice parameter (alat) = 5.4519 a.u. unit-cell volume = 222.3950 (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 = 646.0000 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)= 5.451859 celldm(2)= 1.000000 celldm(3)= 1.584749 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 1.584749 ) 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 0.631015 ) PseudoPot. # 1 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 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) V 13.00 50.94150 V( 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 0.1262030), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2524059), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1262030), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2524059), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1262030), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2524059), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1262030), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2524059), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1262030), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2524059), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1262030), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2524059), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1262030), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2524059), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1262030), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2524059), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1262030), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2524059), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1262030), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2524059), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1262030), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2524059), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1262030), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2524059), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1262030), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2524059), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1262030), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2524059), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1262030), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2524059), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1262030), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2524059), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1262030), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2524059), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1262030), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2524059), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1262030), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2524059), 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: 61569 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 9975 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 76, 38) NL pseudopotentials 0.05 Mb ( 38, 82) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1711) G-vector shells 0.01 Mb ( 850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 76, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 82, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 29.99814, renormalised to 30.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 4.2 secs total energy = -302.95785570 Ry Harris-Foulkes estimate = -303.82042172 Ry estimated scf accuracy < 1.06597824 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.6 secs total energy = -302.74383226 Ry Harris-Foulkes estimate = -304.59771054 Ry estimated scf accuracy < 5.24350052 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.3 secs total energy = -303.60118298 Ry Harris-Foulkes estimate = -303.60825744 Ry estimated scf accuracy < 0.02292202 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 3.2 total cpu time spent up to now is 12.7 secs total energy = -303.60160379 Ry Harris-Foulkes estimate = -303.60432622 Ry estimated scf accuracy < 0.00582763 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 3.9 total cpu time spent up to now is 15.2 secs total energy = -303.60318535 Ry Harris-Foulkes estimate = -303.60367430 Ry estimated scf accuracy < 0.00134410 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 3.4 total cpu time spent up to now is 17.6 secs total energy = -303.60342113 Ry Harris-Foulkes estimate = -303.60342410 Ry estimated scf accuracy < 0.00000557 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 5.2 total cpu time spent up to now is 21.3 secs total energy = -303.60343120 Ry Harris-Foulkes estimate = -303.60343282 Ry estimated scf accuracy < 0.00000297 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-09, avg # of iterations = 3.8 total cpu time spent up to now is 24.0 secs total energy = -303.60343176 Ry Harris-Foulkes estimate = -303.60343241 Ry estimated scf accuracy < 0.00000177 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -303.60343200 Ry Harris-Foulkes estimate = -303.60343201 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-11, avg # of iterations = 4.3 total cpu time spent up to now is 29.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1231 PWs) bands (ev): -48.4167 -48.4167 -48.3191 -48.3191 -22.8043 -22.8043 -22.5322 -22.5322 -22.0187 -22.0187 -21.7843 -21.7843 -21.7129 -21.7129 -21.6624 -21.6624 3.3564 3.3564 10.2332 10.2332 13.0186 13.0186 13.0289 13.0289 13.7646 13.7646 15.8169 15.8169 16.0196 16.0196 16.0723 16.0723 16.3355 16.3355 16.3626 16.3626 17.3083 17.3103 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 0.8257 0.8257 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 0.1262 ( 1237 PWs) bands (ev): -48.4076 -48.4076 -48.3285 -48.3285 -22.7732 -22.7732 -22.5525 -22.5525 -21.9922 -21.9922 -21.7775 -21.7775 -21.7197 -21.7197 -21.7028 -21.7028 3.4601 3.4601 9.9211 9.9211 12.9473 12.9473 12.9570 12.9570 13.9989 13.9989 15.6070 15.6070 15.8507 15.8507 15.8939 15.8939 16.5760 16.5760 16.5983 16.5983 17.4986 17.4989 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 0.2840 0.2840 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2524 ( 1225 PWs) bands (ev): -48.3838 -48.3838 -48.3524 -48.3524 -22.6983 -22.6983 -22.6097 -22.6097 -21.9178 -21.9178 -21.8003 -21.8003 -21.7597 -21.7597 -21.7376 -21.7376 3.6413 3.6413 9.4449 9.4449 12.8444 12.8444 12.8534 12.8534 14.5293 14.5293 15.1225 15.1225 15.6179 15.6179 15.6542 15.6542 17.1028 17.1028 17.1187 17.1187 17.6355 17.6363 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 ( 1229 PWs) bands (ev): -48.4081 -48.4081 -48.3157 -48.3157 -22.8025 -22.8025 -22.5546 -22.5546 -22.0245 -22.0245 -21.8092 -21.8092 -21.7428 -21.7428 -21.6743 -21.6743 3.5620 3.5620 10.4954 10.4954 12.3438 12.3438 13.0321 13.0321 13.9937 13.9937 15.5833 15.5833 15.9295 15.9295 16.1943 16.1943 16.2173 16.2173 16.2580 16.2580 17.5570 17.5570 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1262 ( 1243 PWs) bands (ev): -48.3995 -48.3995 -48.3246 -48.3246 -22.7751 -22.7751 -22.5740 -22.5740 -21.9987 -21.9987 -21.8017 -21.8017 -21.7590 -21.7590 -21.7022 -21.7022 3.6545 3.6545 10.1882 10.1882 12.4304 12.4304 12.9002 12.9002 14.1496 14.1496 15.3969 15.3969 15.7306 15.7306 16.1176 16.1176 16.3943 16.3943 16.6663 16.6663 17.6333 17.6333 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2524 ( 1231 PWs) bands (ev): -48.3770 -48.3770 -48.3473 -48.3473 -22.7088 -22.7088 -22.6272 -22.6272 -21.9286 -21.9286 -21.8240 -21.8240 -21.7794 -21.7794 -21.7472 -21.7472 3.8110 3.8110 9.7437 9.7437 12.5131 12.5131 12.8439 12.8439 14.4785 14.4785 14.9913 14.9913 15.4156 15.4156 15.8667 15.8667 17.0305 17.0305 17.1644 17.1644 17.6240 17.6241 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 0.1084 0.1084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1238 PWs) bands (ev): -48.3856 -48.3856 -48.3079 -48.3079 -22.8021 -22.8021 -22.6167 -22.6167 -22.0355 -22.0355 -21.8651 -21.8651 -21.8213 -21.8213 -21.7010 -21.7010 4.1044 4.1044 11.1362 11.1362 11.3555 11.3555 12.9617 12.9617 13.9519 13.9519 14.8031 14.8031 15.5969 15.5969 16.2990 16.2990 16.6683 16.6683 16.7998 16.7998 17.9080 17.9080 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 0.1262 ( 1240 PWs) bands (ev): -48.3783 -48.3783 -48.3153 -48.3153 -22.7837 -22.7837 -22.6338 -22.6338 -22.0138 -22.0138 -21.8555 -21.8555 -21.8399 -21.8399 -21.7164 -21.7164 4.1727 4.1727 10.7501 10.7501 11.5301 11.5301 12.8466 12.8466 14.0634 14.0634 14.8353 14.8353 15.6419 15.6419 16.6682 16.6682 16.6879 16.6879 16.8177 16.8177 17.8379 17.8379 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 0.2524 ( 1247 PWs) bands (ev): -48.3594 -48.3594 -48.3344 -48.3344 -22.7389 -22.7389 -22.6769 -22.6769 -21.9615 -21.9615 -21.8895 -21.8895 -21.8183 -21.8183 -21.7603 -21.7603 4.2633 4.2633 10.4501 10.4501 11.7026 11.7026 12.8680 12.8680 14.3626 14.3626 14.5582 14.5582 15.3106 15.3106 16.4016 16.4016 17.1499 17.1499 17.2618 17.2618 17.5597 17.5597 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 ( 1252 PWs) bands (ev): -48.3576 -48.3576 -48.3013 -48.3013 -22.8083 -22.8083 -22.6985 -22.6985 -22.0383 -22.0383 -21.9221 -21.9221 -21.9015 -21.9015 -21.7348 -21.7348 4.7698 4.7698 10.4777 10.4777 11.8125 11.8125 12.7693 12.7693 13.5789 13.5789 14.4577 14.4577 15.4922 15.4922 16.8909 16.8909 17.3422 17.3422 17.4955 17.4955 18.1342 18.1342 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 0.1262 ( 1246 PWs) bands (ev): -48.3523 -48.3523 -48.3066 -48.3066 -22.7999 -22.7999 -22.7129 -22.7129 -22.0290 -22.0290 -21.9313 -21.9313 -21.8896 -21.8896 -21.7410 -21.7410 4.8124 4.8124 10.3252 10.3252 11.7640 11.7640 12.7417 12.7417 13.6464 13.6464 14.6367 14.6367 15.6952 15.6952 17.2432 17.2432 17.2736 17.2736 17.4260 17.4260 17.8691 17.8691 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 0.2524 ( 1235 PWs) bands (ev): -48.3385 -48.3385 -48.3203 -48.3203 -22.7789 -22.7789 -22.7438 -22.7438 -22.0063 -22.0063 -21.9626 -21.9626 -21.8397 -21.8397 -21.7725 -21.7725 4.8264 4.8264 10.4217 10.4217 11.6475 11.6475 12.8535 12.8535 14.0695 14.0695 14.4516 14.4516 15.4984 15.4984 16.8804 16.8804 17.3402 17.3402 17.5779 17.5779 17.6401 17.6401 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 ( 1250 PWs) bands (ev): -48.3360 -48.3360 -48.3001 -48.3001 -22.8094 -22.8094 -22.7655 -22.7655 -22.0272 -22.0272 -21.9810 -21.9810 -21.9270 -21.9270 -21.7622 -21.7622 5.2442 5.2442 9.9758 9.9758 12.0812 12.0812 12.6114 12.6114 13.2521 13.2521 14.4844 14.4844 15.6954 15.6954 17.6419 17.6419 17.9654 17.9654 18.2017 18.2017 18.2869 18.2869 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 0.1262 ( 1245 PWs) bands (ev): -48.3326 -48.3326 -48.3034 -48.3034 -22.8097 -22.8097 -22.7753 -22.7753 -22.0319 -22.0319 -21.9937 -21.9937 -21.8966 -21.8966 -21.7644 -21.7644 5.2519 5.2519 9.9060 9.9060 12.0108 12.0108 12.6698 12.6698 13.4505 13.4505 14.6770 14.6770 15.7518 15.7518 17.6061 17.6061 17.8068 17.8068 17.9025 17.9025 18.0885 18.0885 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2524 ( 1247 PWs) bands (ev): -48.3239 -48.3239 -48.3122 -48.3122 -22.8061 -22.8061 -22.7954 -22.7954 -22.0323 -22.0323 -22.0122 -22.0122 -21.8407 -21.8407 -21.7836 -21.7836 5.2267 5.2267 9.9635 9.9635 11.9042 11.9042 12.8330 12.8330 13.9203 13.9203 14.8172 14.8172 15.5882 15.5882 16.8719 16.8719 17.4267 17.4267 17.8866 17.8866 18.0673 18.0673 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 ( 1232 PWs) bands (ev): -48.3925 -48.3925 -48.3102 -48.3102 -22.8015 -22.8015 -22.5967 -22.5967 -22.0322 -22.0322 -21.8509 -21.8509 -21.7956 -21.7956 -21.6945 -21.6945 3.9363 3.9363 10.9600 10.9600 11.6385 11.6385 12.9386 12.9386 14.0187 14.0187 14.9688 14.9688 15.7597 15.7597 16.1587 16.1587 16.4008 16.4008 16.7401 16.7401 17.7220 17.7220 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1262 ( 1240 PWs) bands (ev): -48.3848 -48.3848 -48.3180 -48.3180 -22.7809 -22.7809 -22.6140 -22.6140 -22.0091 -22.0091 -21.8422 -21.8422 -21.8120 -21.8120 -21.7149 -21.7149 4.0034 4.0034 10.6712 10.6712 11.8108 11.8108 12.8387 12.8387 14.1341 14.1341 14.9534 14.9534 15.7312 15.7312 15.9714 15.9714 16.5157 16.5157 16.9120 16.9120 17.7641 17.7641 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 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2524 ( 1248 PWs) bands (ev): -48.3647 -48.3647 -48.3382 -48.3382 -22.7298 -22.7298 -22.6599 -22.6599 -21.9514 -21.9514 -21.8666 -21.8666 -21.8084 -21.8084 -21.7601 -21.7601 4.1174 4.1174 10.2936 10.2936 12.0025 12.0025 12.7477 12.7477 14.3843 14.3843 14.8722 14.8722 15.2069 15.2069 16.0657 16.0657 16.8483 16.8483 17.3361 17.3361 17.5952 17.5953 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 ( 1247 PWs) bands (ev): -48.3671 -48.3671 -48.3031 -48.3031 -22.8050 -22.8050 -22.6675 -22.6675 -22.0352 -22.0352 -21.9112 -21.9112 -21.8707 -21.8707 -21.7295 -21.7295 4.5416 4.5416 10.8598 10.8598 11.6320 11.6320 12.6969 12.6969 13.8633 13.8633 14.4019 14.4019 15.4040 15.4040 16.6327 16.6327 16.8599 16.8599 17.4812 17.4812 17.8989 17.8989 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 0.1262 ( 1253 PWs) bands (ev): -48.3611 -48.3611 -48.3091 -48.3091 -22.7937 -22.7937 -22.6823 -22.6823 -22.0219 -22.0219 -21.9069 -21.9069 -21.8763 -21.8763 -21.7385 -21.7385 4.5841 4.5841 10.7842 10.7842 11.5716 11.5716 12.5548 12.5548 14.0180 14.0180 14.5944 14.5944 15.4680 15.4680 16.5559 16.5559 17.0705 17.0705 17.3744 17.3744 17.7989 17.7989 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 0.2524 ( 1240 PWs) bands (ev): -48.3455 -48.3455 -48.3248 -48.3248 -22.7646 -22.7646 -22.7172 -22.7172 -21.9938 -21.9938 -21.9326 -21.9326 -21.8409 -21.8409 -21.7714 -21.7714 4.6296 4.6296 10.8407 10.8407 11.4693 11.4693 12.4890 12.4890 14.3891 14.3891 14.6112 14.6112 15.2331 15.2331 16.4268 16.4268 17.1380 17.1380 17.3320 17.3320 17.7604 17.7604 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 ( 1255 PWs) bands (ev): -48.3416 -48.3416 -48.2999 -48.2999 -22.8099 -22.8099 -22.7399 -22.7399 -22.0264 -22.0264 -21.9675 -21.9675 -21.9230 -21.9230 -21.7675 -21.7675 5.1144 5.1144 10.2844 10.2844 12.0450 12.0450 12.4389 12.4389 13.5902 13.5902 14.3768 14.3768 15.3479 15.3479 17.2656 17.2656 17.4898 17.4898 18.0323 18.0323 18.2414 18.2414 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 0.1262 ( 1249 PWs) bands (ev): -48.3376 -48.3376 -48.3038 -48.3038 -22.8066 -22.8066 -22.7518 -22.7518 -22.0330 -22.0330 -21.9730 -21.9730 -21.9018 -21.9018 -21.7676 -21.7676 5.1362 5.1362 10.2007 10.2007 12.0015 12.0015 12.3542 12.3542 13.7972 13.7972 14.5962 14.5962 15.4568 15.4568 17.3041 17.3041 17.4546 17.4546 17.7012 17.7012 18.2019 18.2019 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 0.2524 ( 1251 PWs) bands (ev): -48.3275 -48.3275 -48.3139 -48.3139 -22.7969 -22.7969 -22.7755 -22.7755 -22.0364 -22.0364 -21.9896 -21.9896 -21.8514 -21.8514 -21.7830 -21.7830 5.1290 5.1290 10.2997 10.2997 11.8669 11.8669 12.3733 12.3733 14.2486 14.2486 14.7319 14.7319 15.4341 15.4341 16.6233 16.6233 17.2561 17.2561 17.8823 17.8823 18.0296 18.0296 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 ( 1256 PWs) bands (ev): -48.3292 -48.3292 -48.3009 -48.3009 -22.8060 -22.8060 -22.7773 -22.7773 -22.0136 -22.0136 -22.0005 -22.0005 -21.9347 -21.9347 -21.7863 -21.7863 5.3543 5.3543 10.0692 10.0692 12.1841 12.1841 12.2548 12.2548 13.4925 13.4925 14.4560 14.4560 15.4678 15.4678 17.5783 17.5783 17.8264 17.8264 18.2022 18.2022 18.8111 18.8111 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 0.1262 ( 1256 PWs) bands (ev): -48.3265 -48.3265 -48.3036 -48.3036 -22.8099 -22.8099 -22.7838 -22.7838 -22.0323 -22.0323 -22.0076 -22.0076 -21.8987 -21.8987 -21.7851 -21.7851 5.3457 5.3457 10.0750 10.0750 12.0701 12.0701 12.3209 12.3209 13.7518 13.7518 14.5707 14.5707 15.5142 15.5142 17.1073 17.1073 17.8820 17.8820 18.0527 18.0527 18.4972 18.4972 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 0.2524 ( 1258 PWs) bands (ev): -48.3196 -48.3196 -48.3104 -48.3104 -22.8112 -22.8112 -22.7993 -22.7993 -22.0522 -22.0522 -22.0137 -22.0137 -21.8488 -21.8488 -21.7910 -21.7910 5.3318 5.3318 10.0862 10.0862 11.9723 11.9723 12.3512 12.3512 14.2624 14.2624 14.7971 14.7971 15.6732 15.6732 16.2973 16.2973 17.7325 17.7325 17.9103 17.9103 18.1843 18.1843 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 ( 1254 PWs) bands (ev): -48.3437 -48.3437 -48.2999 -48.2999 -22.8086 -22.8086 -22.7268 -22.7268 -22.0189 -22.0189 -21.9725 -21.9725 -21.9149 -21.9149 -21.7781 -21.7781 5.0568 5.0568 10.5645 10.5645 11.9600 11.9600 12.3306 12.3306 13.9108 13.9108 14.1986 14.1986 15.0405 15.0405 17.1871 17.1871 17.2734 17.2734 17.8777 17.8777 18.2322 18.2322 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 0.1262 ( 1250 PWs) bands (ev): -48.3395 -48.3395 -48.3040 -48.3040 -22.8053 -22.8053 -22.7378 -22.7378 -22.0302 -22.0302 -21.9676 -21.9676 -21.9009 -21.9009 -21.7777 -21.7777 5.0647 5.0647 10.6558 10.6558 11.9672 11.9672 12.0345 12.0345 14.2658 14.2658 14.3101 14.3101 15.0936 15.0936 16.7126 16.7126 17.5237 17.5237 17.6311 17.6311 18.3094 18.3094 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 0.2524 ( 1244 PWs) bands (ev): -48.3288 -48.3288 -48.3147 -48.3147 -22.7933 -22.7933 -22.7621 -22.7621 -22.0394 -22.0394 -21.9776 -21.9776 -21.8594 -21.8594 -21.7869 -21.7869 5.0779 5.0779 10.8400 10.8400 11.6515 11.6515 11.9668 11.9668 14.4858 14.4858 14.8419 14.8419 15.2090 15.2090 16.1975 16.1975 17.1265 17.1265 17.8441 17.8441 18.2386 18.2389 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 ( 1258 PWs) bands (ev): -48.3241 -48.3241 -48.3020 -48.3020 -22.8068 -22.8068 -22.7699 -22.7699 -22.0163 -22.0163 -21.9993 -21.9993 -21.9322 -21.9322 -21.8259 -21.8259 5.4003 5.4003 10.4884 10.4884 11.7017 11.7017 12.3618 12.3618 13.9039 13.9039 14.3951 14.3951 14.9143 14.9143 17.5120 17.5120 17.7544 17.7544 17.9435 17.9435 18.6435 18.6435 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 0.1262 ( 1258 PWs) bands (ev): -48.3221 -48.3221 -48.3041 -48.3041 -22.8071 -22.8071 -22.7793 -22.7793 -22.0472 -22.0472 -21.9996 -21.9996 -21.9031 -21.9031 -21.8130 -21.8130 5.4083 5.4083 10.4643 10.4643 11.6649 11.6649 12.2244 12.2244 14.2245 14.2245 14.5283 14.5283 15.0047 15.0047 17.2828 17.2828 17.4582 17.4582 17.9943 17.9943 18.6677 18.6677 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 0.2524 ( 1259 PWs) bands (ev): -48.3166 -48.3166 -48.3094 -48.3094 -22.8061 -22.8061 -22.7957 -22.7957 -22.0741 -22.0741 -22.0090 -22.0090 -21.8664 -21.8664 -21.7963 -21.7963 5.4122 5.4122 10.4953 10.4953 11.5718 11.5718 12.0714 12.0714 14.7348 14.7348 14.8023 14.8023 15.1938 15.1938 16.4940 16.4940 17.2737 17.2737 17.9990 17.9990 18.4734 18.4734 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 ( 1272 PWs) bands (ev): -48.3101 -48.3101 -48.3101 -48.3101 -22.8045 -22.8045 -22.7796 -22.7796 -22.0333 -22.0333 -21.9962 -21.9962 -21.8989 -21.8989 -21.8840 -21.8840 5.5052 5.5052 11.0139 11.0139 11.0349 11.0349 12.4720 12.4720 14.0257 14.0257 14.5985 14.5985 14.5989 14.5989 17.7977 17.7977 17.8060 17.8060 17.8307 17.8307 18.5860 18.5860 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 0.1262 ( 1254 PWs) bands (ev): -48.3100 -48.3100 -48.3100 -48.3100 -22.8046 -22.8046 -22.7893 -22.7893 -22.0607 -22.0607 -22.0063 -22.0063 -21.8884 -21.8884 -21.8460 -21.8460 5.5156 5.5156 10.9762 10.9762 10.9949 10.9949 12.3282 12.3282 14.3144 14.3144 14.7301 14.7301 14.7302 14.7302 17.3698 17.3698 17.6982 17.6982 17.7180 17.7180 18.7013 18.7014 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 0.2524 ( 1272 PWs) bands (ev): -48.3100 -48.3100 -48.3100 -48.3100 -22.8049 -22.8049 -22.8044 -22.8044 -22.0916 -22.0916 -22.0184 -22.0184 -21.8719 -21.8719 -21.8020 -21.8020 5.5323 5.5323 10.9173 10.9173 10.9325 10.9325 12.1444 12.1444 14.8430 14.8430 14.9692 14.9692 14.9712 14.9712 16.6920 16.6920 17.4754 17.4754 17.4823 17.4823 18.9404 18.9408 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 0.1283-0.1262 ( 1243 PWs) bands (ev): -48.3995 -48.3995 -48.3246 -48.3246 -22.7753 -22.7753 -22.5738 -22.5738 -21.9988 -21.9988 -21.8015 -21.8015 -21.7571 -21.7571 -21.7042 -21.7042 3.6511 3.6511 10.1975 10.1975 12.4231 12.4231 13.0507 13.0507 14.0204 14.0204 15.4273 15.4273 15.7132 15.7132 15.9281 15.9281 16.3897 16.3897 16.7228 16.7228 17.6706 17.6706 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 0.9999 0.9999 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2524 ( 1231 PWs) bands (ev): -48.3770 -48.3770 -48.3473 -48.3473 -22.7091 -22.7091 -22.6269 -22.6269 -21.9291 -21.9291 -21.8227 -21.8227 -21.7780 -21.7780 -21.7493 -21.7493 3.8087 3.8087 9.7515 9.7515 12.4920 12.4920 12.9290 12.9290 14.3703 14.3703 15.0700 15.0700 15.4333 15.4333 15.7746 15.7746 16.9151 16.9151 17.2343 17.2343 17.6204 17.6204 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 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1262 ( 1240 PWs) bands (ev): -48.3783 -48.3783 -48.3153 -48.3153 -22.7853 -22.7853 -22.6324 -22.6324 -22.0143 -22.0143 -21.8588 -21.8588 -21.8303 -21.8303 -21.7221 -21.7221 4.1486 4.1486 10.9168 10.9168 11.5754 11.5754 13.0657 13.0657 13.8535 13.8535 14.8227 14.8227 15.4369 15.4369 16.0497 16.0497 16.7346 16.7346 16.8485 16.8485 17.9409 17.9409 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 0.2566-0.2524 ( 1247 PWs) bands (ev): -48.3593 -48.3593 -48.3344 -48.3344 -22.7413 -22.7413 -22.6746 -22.6746 -21.9628 -21.9628 -21.8885 -21.8885 -21.8098 -21.8098 -21.7685 -21.7685 4.2473 4.2473 10.5479 10.5479 11.7301 11.7301 13.0002 13.0002 14.0048 14.0048 14.8773 14.8773 15.1578 15.1578 16.1309 16.1309 16.9334 16.9334 17.1905 17.1905 17.7619 17.7619 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 0.3849-0.1262 ( 1246 PWs) bands (ev): -48.3522 -48.3522 -48.3066 -48.3066 -22.8039 -22.8039 -22.7090 -22.7090 -22.0278 -22.0278 -21.9384 -21.9384 -21.8761 -21.8761 -21.7483 -21.7483 4.7574 4.7574 10.7280 10.7280 11.6737 11.6737 12.9043 12.9043 13.7326 13.7326 14.3231 14.3231 15.3391 15.3391 16.5241 16.5241 17.2951 17.2951 17.3681 17.3681 18.1365 18.1365 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 0.3849-0.2524 ( 1235 PWs) bands (ev): -48.3384 -48.3384 -48.3204 -48.3204 -22.7846 -22.7846 -22.7382 -22.7382 -22.0042 -22.0042 -21.9661 -21.9661 -21.8275 -21.8275 -21.7832 -21.7832 4.7918 4.7918 10.6970 10.6970 11.5789 11.5789 12.9630 12.9630 13.9531 13.9531 14.4073 14.4073 15.3380 15.3380 16.4509 16.4509 17.2691 17.2691 17.3958 17.3958 17.8749 17.8749 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 0.5132-0.1262 ( 1245 PWs) bands (ev): -48.3326 -48.3326 -48.3035 -48.3035 -22.8143 -22.8143 -22.7708 -22.7708 -22.0272 -22.0272 -22.0006 -22.0006 -21.8904 -21.8904 -21.7683 -21.7683 5.2144 5.2144 10.0827 10.0827 11.9874 11.9874 12.7256 12.7256 13.5686 13.5686 14.4297 14.4297 15.5876 15.5876 17.1749 17.1749 17.8289 17.8289 18.0783 18.0783 18.2661 18.2661 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 0.5132-0.2524 ( 1247 PWs) bands (ev): -48.3238 -48.3238 -48.3123 -48.3123 -22.8127 -22.8127 -22.7888 -22.7888 -22.0262 -22.0262 -22.0189 -22.0189 -21.8346 -21.8346 -21.7891 -21.7891 5.2038 5.2038 10.0730 10.0730 11.8972 11.8972 12.8732 12.8732 14.0207 14.0207 14.5910 14.5910 15.5278 15.5278 16.6987 16.6987 17.4850 17.4850 17.8525 17.8525 18.1544 18.1545 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 0.3208-0.1262 ( 1253 PWs) bands (ev): -48.3611 -48.3611 -48.3092 -48.3092 -22.7954 -22.7954 -22.6808 -22.6808 -22.0219 -22.0219 -21.9107 -21.9107 -21.8684 -21.8684 -21.7426 -21.7426 4.5594 4.5594 11.0797 11.0797 11.4660 11.4660 12.5872 12.5872 14.0410 14.0410 14.4576 14.4576 15.4708 15.4708 16.0621 16.0621 17.0115 17.0115 17.4184 17.4184 17.9392 17.9392 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 0.3208-0.2524 ( 1240 PWs) bands (ev): -48.3454 -48.3454 -48.3248 -48.3248 -22.7671 -22.7671 -22.7148 -22.7148 -21.9936 -21.9936 -21.9338 -21.9338 -21.8347 -21.8347 -21.7766 -21.7766 4.6137 4.6137 11.0922 11.0922 11.3436 11.3436 12.4815 12.4815 14.2784 14.2784 14.6761 14.6761 15.3289 15.3289 15.9834 15.9834 17.1189 17.1189 17.4423 17.4423 17.7533 17.7533 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 0.4491-0.1262 ( 1249 PWs) bands (ev): -48.3376 -48.3376 -48.3038 -48.3038 -22.8105 -22.8105 -22.7481 -22.7481 -22.0300 -22.0300 -21.9797 -21.9797 -21.8927 -21.8927 -21.7727 -21.7727 5.0940 5.0940 10.4550 10.4550 11.9593 11.9593 12.4174 12.4174 13.8266 13.8266 14.3957 14.3957 15.3626 15.3626 16.6083 16.6083 17.6470 17.6470 17.8366 17.8366 18.3577 18.3577 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 0.4491-0.2524 ( 1251 PWs) bands (ev): -48.3274 -48.3274 -48.3140 -48.3140 -22.8023 -22.8023 -22.7702 -22.7702 -22.0343 -22.0343 -21.9927 -21.9927 -21.8445 -21.8445 -21.7889 -21.7889 5.1029 5.1029 10.4707 10.4707 11.8579 11.8579 12.3589 12.3589 14.2296 14.2296 14.6576 14.6576 15.6243 15.6243 15.9876 15.9876 17.5182 17.5182 17.7930 17.7930 18.0338 18.0338 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 0.5132-0.1262 ( 1258 PWs) bands (ev): -48.3220 -48.3220 -48.3041 -48.3041 -22.8085 -22.8085 -22.7779 -22.7779 -22.0462 -22.0462 -22.0015 -22.0015 -21.9006 -21.9006 -21.8146 -21.8146 5.3991 5.3991 10.5322 10.5322 11.6405 11.6405 12.2390 12.2390 14.1440 14.1440 14.5573 14.5573 15.0102 15.0102 17.0064 17.0064 17.6826 17.6826 17.9739 17.9739 18.6257 18.6257 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 0.5132-0.2524 ( 1259 PWs) bands (ev): -48.3166 -48.3166 -48.3095 -48.3095 -22.8083 -22.8083 -22.7935 -22.7935 -22.0738 -22.0738 -22.0095 -22.0095 -21.8652 -21.8652 -21.7973 -21.7973 5.4064 5.4064 10.5439 10.5439 11.5527 11.5527 12.0677 12.0677 14.6206 14.6206 14.8566 14.8566 15.3110 15.3110 16.2931 16.2931 17.3684 17.3684 17.9876 17.9876 18.4420 18.4420 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 15.8381 ev ! total energy = -303.60343201 Ry Harris-Foulkes estimate = -303.60343202 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.58706735 Ry hartree contribution = 62.90013713 Ry xc contribution = -45.27589053 Ry ewald contribution = -224.64058852 Ry smearing contrib. (-TS) = -0.00002274 Ry convergence has been achieved in 10 iterations Writing output data file V2C.save init_run : 0.80s CPU 0.92s WALL ( 1 calls) electrons : 26.14s CPU 26.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.30s CPU 23.01s WALL ( 10 calls) sum_band : 3.36s CPU 3.43s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.44s CPU 0.46s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1050 calls) cegterg : 21.87s CPU 22.33s WALL ( 500 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 500 calls) addusdens : 0.27s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 11.56s CPU 11.79s WALL ( 2401 calls) s_psi : 0.43s CPU 0.55s WALL ( 2401 calls) g_psi : 0.02s CPU 0.02s WALL ( 1851 calls) cdiaghg : 9.00s CPU 9.10s WALL ( 2351 calls) cegterg:over : 0.52s CPU 0.53s WALL ( 1851 calls) cegterg:upda : 0.36s CPU 0.36s WALL ( 1851 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 513 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 2351 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 2351 calls) cdiaghg:para : 0.49s CPU 0.52s WALL ( 4702 calls) Called by h_psi: h_psi:vloc : 10.19s CPU 10.43s WALL ( 2401 calls) h_psi:vnl : 1.34s CPU 1.34s WALL ( 2401 calls) add_vuspsi : 0.73s CPU 0.72s WALL ( 2401 calls) General routines calbec : 0.80s CPU 0.80s WALL ( 2901 calls) fft : 0.06s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 10.96s CPU 11.30s WALL ( 267204 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 5.24s CPU 5.30s WALL ( 267613 calls) PWSCF : 29.11s CPU 31.14s WALL This run was terminated on: 17:53: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=