Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:12:31 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 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 14 7 2 1274 441 78 Max 15 8 3 1291 466 93 Sum 511 253 85 45969 16223 3005 bravais-lattice index = 14 lattice parameter (alat) = 4.7661 a.u. unit-cell volume = 459.3240 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 1 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 41.0000 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)= 4.766078 celldm(2)= 1.000000 celldm(3)= 4.898973 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 4.898973 ) 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 0.204124 ) 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 atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0680415), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0680415), wk = 0.0165289 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0680415), wk = 0.0165289 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0680415), wk = 0.0165289 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0680415), wk = 0.0165289 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0680415), wk = 0.0165289 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0680415), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0680415), wk = 0.0330579 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0680415), wk = 0.0330579 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0680415), wk = 0.0330579 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0680415), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0680415), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0680415), wk = 0.0330579 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0680415), wk = 0.0330579 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0680415), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0680415), wk = 0.0330579 k( 33) = ( 0.0000000 0.1049728 -0.0680415), wk = 0.0165289 k( 34) = ( 0.0000000 0.2099456 -0.0680415), wk = 0.0165289 k( 35) = ( 0.0000000 0.3149183 -0.0680415), wk = 0.0165289 k( 36) = ( 0.0000000 0.4198911 -0.0680415), wk = 0.0165289 k( 37) = ( 0.0000000 0.5248639 -0.0680415), wk = 0.0165289 k( 38) = ( -0.0909091 0.2624319 -0.0680415), wk = 0.0330579 k( 39) = ( -0.0909091 0.3674047 -0.0680415), wk = 0.0330579 k( 40) = ( -0.0909091 0.4723775 -0.0680415), wk = 0.0330579 k( 41) = ( -0.1818182 0.4198911 -0.0680415), wk = 0.0330579 k( 42) = ( -0.1818182 0.5248639 -0.0680415), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 13) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 19) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 21) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 27) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 29) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 k( 33) = ( 0.0000000 0.0909091 -0.3333333), wk = 0.0165289 k( 34) = ( 0.0000000 0.1818182 -0.3333333), wk = 0.0165289 k( 35) = ( 0.0000000 0.2727273 -0.3333333), wk = 0.0165289 k( 36) = ( 0.0000000 0.3636364 -0.3333333), wk = 0.0165289 k( 37) = ( 0.0000000 0.4545455 -0.3333333), wk = 0.0165289 k( 38) = ( -0.0909091 0.2727273 -0.3333333), wk = 0.0330579 k( 39) = ( -0.0909091 0.3636364 -0.3333333), wk = 0.0330579 k( 40) = ( -0.0909091 0.4545455 -0.3333333), wk = 0.0330579 k( 41) = ( -0.1818182 0.4545455 -0.3333333), wk = 0.0330579 k( 42) = ( -0.1818182 0.5454545 -0.3333333), wk = 0.0330579 Dense grid: 45969 G-vectors FFT dimensions: ( 27, 27, 135) Smooth grid: 16223 G-vectors FFT dimensions: ( 20, 20, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 96, 58) NL pseudopotentials 0.12 Mb ( 48, 168) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1291) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 96, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 47.99950, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 10.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 5.7 secs total energy = -148.95469363 Ry Harris-Foulkes estimate = -149.26985526 Ry estimated scf accuracy < 0.70544314 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.4 total cpu time spent up to now is 7.9 secs total energy = -149.00610498 Ry Harris-Foulkes estimate = -149.00708311 Ry estimated scf accuracy < 0.01438826 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.9 total cpu time spent up to now is 12.8 secs total energy = -149.00816089 Ry Harris-Foulkes estimate = -149.00810352 Ry estimated scf accuracy < 0.00043832 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-07, avg # of iterations = 4.1 total cpu time spent up to now is 16.8 secs total energy = -149.00819420 Ry Harris-Foulkes estimate = -149.00827301 Ry estimated scf accuracy < 0.00016388 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.3 total cpu time spent up to now is 19.7 secs total energy = -149.00823226 Ry Harris-Foulkes estimate = -149.00823350 Ry estimated scf accuracy < 0.00000464 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-09, avg # of iterations = 2.1 total cpu time spent up to now is 22.6 secs total energy = -149.00823336 Ry Harris-Foulkes estimate = -149.00823340 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-10, avg # of iterations = 2.9 total cpu time spent up to now is 25.7 secs total energy = -149.00823343 Ry Harris-Foulkes estimate = -149.00823347 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 2.3 total cpu time spent up to now is 28.5 secs total energy = -149.00823346 Ry Harris-Foulkes estimate = -149.00823346 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2027 PWs) bands (ev): -8.1351 -8.1351 -7.3905 -7.3905 -7.3454 -7.3454 -5.1274 -5.1274 -5.1048 -5.1048 -2.3380 -2.3380 -0.0478 -0.0478 3.9601 3.9601 4.0032 4.0032 9.5608 9.5608 9.6352 9.6352 10.4599 10.4599 10.4679 10.4679 10.9090 10.9090 10.9171 10.9171 11.0650 11.0650 11.0732 11.0732 12.2941 12.2941 12.3025 12.3025 12.4376 12.4376 12.4462 12.4462 13.2768 13.2768 13.4228 13.4228 13.4316 13.4316 18.7409 18.7409 18.7489 18.7489 19.1095 19.1095 19.8128 19.8128 19.8210 19.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0680 ( 2028 PWs) bands (ev): -8.0497 -8.0497 -7.7938 -7.7938 -6.7756 -6.7756 -6.0221 -6.0221 -4.0802 -4.0802 -2.9955 -2.9955 0.7514 0.7514 2.2569 2.2569 5.8220 5.8220 7.7180 7.7180 10.5185 10.5185 10.5265 10.5265 10.6908 10.6908 10.6988 10.6988 11.3408 11.3408 11.3832 11.3832 11.3914 11.3914 11.8454 11.8454 11.8538 11.8538 12.7120 12.7120 12.8756 12.8756 12.8844 12.8844 13.2682 13.2682 13.2771 13.2771 18.9260 18.9260 18.9341 18.9341 19.3921 19.3921 19.4004 19.4004 19.4177 19.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 2027 PWs) bands (ev): -7.9323 -7.9323 -7.1894 -7.1894 -7.1437 -7.1437 -4.9320 -4.9320 -4.9086 -4.9086 -2.1576 -2.1576 0.1386 0.1386 4.1035 4.1035 4.1477 4.1477 9.4531 9.4531 9.5347 9.5347 9.6150 9.6150 9.9792 9.9792 10.0192 10.0192 10.1046 10.1046 10.5288 10.5288 10.6435 10.6435 11.4123 11.4123 11.5875 11.5875 11.9942 11.9942 12.0940 12.0940 12.5992 12.5992 12.9660 12.9660 13.1213 13.1213 18.8340 18.8340 19.2050 19.2050 19.4041 19.4041 19.7312 19.7312 20.1703 20.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0680 ( 2024 PWs) bands (ev): -7.8470 -7.8470 -7.5915 -7.5915 -6.5753 -6.5753 -5.8237 -5.8237 -3.8882 -3.8882 -2.8093 -2.8093 0.9292 0.9292 2.4206 2.4206 5.9362 5.9362 7.7848 7.7848 9.5187 9.5187 9.7080 9.7080 10.0830 10.0830 10.2718 10.2718 10.4355 10.4355 10.9359 10.9359 11.0059 11.0059 11.2227 11.2227 11.5004 11.5004 12.0344 12.0344 12.3696 12.3696 12.5677 12.5677 12.5905 12.5905 12.9668 12.9668 18.8874 18.8874 19.1966 19.1966 19.3915 19.3915 19.8716 19.8716 19.9251 19.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 2019 PWs) bands (ev): -7.3263 -7.3263 -6.5889 -6.5889 -6.5411 -6.5411 -4.3499 -4.3499 -4.3237 -4.3237 -1.6198 -1.6198 0.6779 0.6779 4.4895 4.4895 4.5340 4.5340 7.1946 7.1946 7.7235 7.7235 7.8813 7.8813 9.0613 9.0613 9.0818 9.0818 9.1837 9.1837 9.6647 9.6647 9.7315 9.7315 9.7600 9.7600 10.1927 10.1927 10.7229 10.7229 11.2434 11.2434 11.2851 11.2851 12.2155 12.2155 12.3804 12.3804 18.4860 18.4860 19.2040 19.2040 19.4413 19.4413 20.2259 20.2259 20.3838 20.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0680 ( 2020 PWs) bands (ev): -7.2415 -7.2415 -6.9875 -6.9875 -5.9778 -5.9778 -5.2320 -5.2320 -3.3166 -3.3166 -2.2551 -2.2551 1.4423 1.4423 2.8839 2.8839 6.1820 6.1820 7.2722 7.2722 7.3903 7.3903 7.9330 7.9330 8.3150 8.3150 8.9682 8.9682 9.1519 9.1519 9.3593 9.3593 9.9241 9.9241 10.1502 10.1502 10.4605 10.4605 10.6859 10.6859 11.1832 11.1832 11.8126 11.8126 11.9581 11.9581 12.2239 12.2239 18.5400 18.5400 18.8174 18.8174 19.8413 19.8413 20.2306 20.2306 20.4295 20.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 2048 PWs) bands (ev): -6.3268 -6.3268 -5.6007 -5.6007 -5.5476 -5.5476 -3.3977 -3.3977 -3.3641 -3.3641 -0.7392 -0.7392 1.4552 1.4552 4.2998 4.2998 4.5555 4.5555 5.0256 5.0256 5.5045 5.5045 5.8030 5.8030 7.0036 7.0036 7.0129 7.0129 8.1449 8.1449 8.4832 8.4832 8.7662 8.7662 8.8106 8.8106 9.3613 9.3613 9.9586 9.9586 10.4118 10.4118 10.4242 10.4242 11.2659 11.2659 11.5624 11.5624 18.0149 18.0149 18.7423 18.7423 19.0345 19.0345 20.4346 20.4346 20.7216 20.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.0680 ( 2031 PWs) bands (ev): -6.2428 -6.2428 -5.9918 -5.9918 -4.9944 -4.9944 -4.2600 -4.2600 -2.3831 -2.3831 -1.3516 -1.3516 2.1573 2.1573 3.4070 3.4070 4.6500 4.6500 4.9518 4.9518 5.5414 5.5414 6.2365 6.2365 6.8488 6.8488 7.7478 7.7478 8.0945 8.0945 8.2183 8.2183 8.4353 8.4353 8.6716 8.6716 9.2592 9.2592 9.8181 9.8181 10.5688 10.5688 10.9829 10.9829 11.0974 11.0974 11.4038 11.4038 18.1452 18.1452 18.4663 18.4663 19.3743 19.3743 19.9273 19.9273 21.1349 21.1349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 2034 PWs) bands (ev): -4.9581 -4.9581 -4.2575 -4.2575 -4.1890 -4.1890 -2.1388 -2.1388 -2.0769 -2.0769 0.4048 0.4048 1.4330 1.4330 2.0806 2.0806 2.5498 2.5498 3.5043 3.5043 4.1846 4.1846 4.3870 4.3870 6.2199 6.2199 6.3153 6.3153 6.6876 6.6876 7.4433 7.4433 8.0825 8.0825 8.1176 8.1176 8.5343 8.5343 9.6833 9.6833 9.7614 9.7614 9.7619 9.7619 10.4690 10.4690 10.9221 10.9221 17.8133 17.8133 18.5669 18.5669 18.7127 18.7127 20.2648 20.2648 20.3140 20.3140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0680 ( 2039 PWs) bands (ev): -4.8761 -4.8761 -4.6310 -4.6310 -3.6595 -3.6595 -2.9504 -2.9504 -1.1638 -1.1638 -0.1983 -0.1983 1.7368 1.7368 2.0264 2.0264 2.6823 2.6823 3.2992 3.2992 4.1947 4.1947 5.1262 5.1262 5.2231 5.2231 5.9333 5.9333 7.5181 7.5181 7.6143 7.6143 7.7399 7.7399 8.3670 8.3670 8.5804 8.5804 9.1506 9.1506 9.8340 9.8340 10.2522 10.2522 10.3357 10.3357 10.7618 10.7618 17.9527 17.9527 18.2581 18.2581 19.1355 19.1355 19.7271 19.7271 20.5806 20.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 2048 PWs) bands (ev): -3.3152 -3.3152 -2.7549 -2.7549 -2.5742 -2.5742 -1.3399 -1.3399 -0.9516 -0.9516 0.0233 0.0233 0.3599 0.3599 0.5087 0.5087 1.7792 1.7792 1.8821 1.8821 2.5392 2.5392 4.1417 4.1417 4.8598 4.8598 6.1023 6.1023 7.0741 7.0741 7.4003 7.4003 7.7207 7.7207 7.7523 7.7523 7.9568 7.9568 9.2248 9.2248 9.4099 9.4099 9.4136 9.4136 9.8982 9.8982 10.5794 10.5794 17.9341 17.9341 18.5735 18.5735 18.6809 18.6809 19.2521 19.2521 20.3690 20.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0680 ( 2035 PWs) bands (ev): -3.2419 -3.2419 -3.0272 -3.0272 -2.1944 -2.1944 -1.6894 -1.6894 -0.6894 -0.6894 -0.2886 -0.2886 0.4525 0.4525 0.9734 0.9734 1.2362 1.2362 1.9642 1.9642 2.8192 2.8192 3.6728 3.6728 5.3525 5.3525 6.0749 6.0749 7.1497 7.1497 7.2878 7.2878 7.3734 7.3734 7.7437 7.7437 8.2209 8.2209 8.7958 8.7958 9.4862 9.4862 9.8195 9.8195 9.9897 9.9897 10.4183 10.4183 18.0223 18.0223 18.2630 18.2630 19.1112 19.1112 19.3479 19.3479 19.7769 19.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 2019 PWs) bands (ev): -7.5278 -7.5278 -6.7885 -6.7885 -6.7415 -6.7415 -4.5432 -4.5432 -4.5180 -4.5180 -1.7984 -1.7984 0.5022 0.5022 4.3715 4.3715 4.4166 4.4166 8.1427 8.1427 8.3814 8.3814 8.7816 8.7816 9.0136 9.0136 9.2149 9.2149 9.4406 9.4406 9.7765 9.7765 9.8320 9.8320 10.5257 10.5257 10.7774 10.7774 10.8327 10.8327 10.9661 10.9661 11.8967 11.8967 12.2933 12.2933 12.5956 12.5956 19.0345 19.0345 19.5207 19.5207 19.8637 19.8637 20.0796 20.0796 20.2948 20.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.0680 ( 2018 PWs) bands (ev): -7.4428 -7.4428 -7.1884 -7.1884 -6.1764 -6.1764 -5.4286 -5.4286 -3.5063 -3.5063 -2.4391 -2.4391 1.2756 1.2756 2.7355 2.7355 6.1293 6.1293 7.8303 7.8303 8.1915 8.1915 8.3065 8.3065 8.8537 8.8537 9.0910 9.0910 9.6312 9.6312 9.7468 9.7468 10.0849 10.0849 10.2992 10.2992 10.9503 10.9503 11.2745 11.2745 11.3289 11.3289 11.6846 11.6846 12.2235 12.2235 12.3914 12.3914 19.1654 19.1654 19.3491 19.3491 19.7571 19.7571 19.8057 19.8057 20.5003 20.5003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 2027 PWs) bands (ev): -6.7248 -6.7248 -5.9937 -5.9937 -5.9432 -5.9432 -3.7750 -3.7750 -3.7451 -3.7451 -1.0880 -1.0880 1.1760 1.1760 4.7284 4.7284 4.7789 4.7789 5.9678 5.9678 6.4278 6.4278 6.7290 6.7290 7.4358 7.4358 7.7449 7.7449 8.3248 8.3248 8.7264 8.7264 8.7888 8.7888 9.4121 9.4121 9.6036 9.6036 9.9476 9.9476 9.9664 9.9664 10.6491 10.6491 11.3746 11.3746 11.8430 11.8430 18.7976 18.7976 19.6108 19.6108 19.9745 19.9745 20.4345 20.4345 20.8131 20.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0680 ( 2021 PWs) bands (ev): -6.6405 -6.6405 -6.3882 -6.3882 -5.3855 -5.3855 -4.6462 -4.6462 -2.7526 -2.7526 -1.7087 -1.7087 1.9100 1.9100 3.2787 3.2787 5.8317 5.8317 6.1459 6.1459 6.2844 6.2844 7.0308 7.0308 7.2845 7.2845 7.9322 7.9322 8.2935 8.2935 8.4439 8.4439 8.6122 8.6122 9.0544 9.0544 9.5091 9.5091 9.8713 9.8713 10.4285 10.4285 10.8211 10.8211 11.4150 11.4150 11.7392 11.7392 18.9371 18.9371 19.2873 19.2873 20.2769 20.2769 20.4152 20.4152 20.7431 20.7431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 2033 PWs) bands (ev): -5.5387 -5.5387 -4.8242 -4.8242 -4.7651 -4.7651 -2.6582 -2.6582 -2.6151 -2.6151 -0.0558 -0.0558 1.8091 1.8091 3.2569 3.2569 3.6912 3.6912 4.1456 4.1456 5.1220 5.1220 5.2220 5.2220 6.3012 6.3012 6.5659 6.5659 7.0808 7.0808 7.1696 7.1696 7.5799 7.5799 8.0349 8.0349 8.8936 8.8936 9.1359 9.1359 9.4300 9.4300 10.1138 10.1138 10.6338 10.6338 10.8884 10.8884 18.5332 18.5332 19.3191 19.3191 19.6790 19.6790 20.9066 20.9066 21.0853 21.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0680 ( 2031 PWs) bands (ev): -5.4557 -5.4557 -5.2075 -5.2075 -4.2225 -4.2225 -3.4996 -3.4996 -1.6615 -1.6615 -0.6571 -0.6571 2.3710 2.3710 3.0659 3.0659 3.6846 3.6846 4.1923 4.1923 4.6524 4.6524 5.3996 5.3996 6.0271 6.0271 6.7127 6.7127 7.2237 7.2237 7.5211 7.5211 7.6315 7.6315 8.1175 8.1175 8.5540 8.5540 8.9106 8.9106 9.6183 9.6183 10.1221 10.1221 10.6400 10.6400 10.8643 10.8643 18.6915 18.6915 19.0297 19.0297 20.0487 20.0487 20.5885 20.5885 21.0465 21.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 2041 PWs) bands (ev): -4.0139 -4.0139 -3.3485 -3.3485 -3.2550 -3.2550 -1.3808 -1.3808 -1.2514 -1.2514 0.7179 0.7179 0.9026 0.9026 1.1267 1.1267 1.9110 1.9110 2.9312 2.9312 3.1996 3.1996 4.4033 4.4033 5.1578 5.1578 6.3582 6.3582 6.5264 6.5264 7.0146 7.0146 7.1284 7.1284 7.3637 7.3637 7.9718 7.9718 8.5686 8.5686 9.0272 9.0272 9.7426 9.7426 10.0739 10.0739 10.1014 10.1014 18.5615 18.5615 19.3981 19.3981 19.5649 19.5649 19.9354 19.9354 20.9153 20.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.0680 ( 2044 PWs) bands (ev): -3.9342 -3.9342 -3.6969 -3.6969 -2.7603 -2.7603 -2.0915 -2.0915 -0.5005 -0.5005 0.2391 0.2391 1.0465 1.0465 1.3310 1.3310 1.8269 1.8269 2.3896 2.3896 3.8418 3.8418 4.6906 4.6906 4.9208 4.9208 5.8586 5.8586 6.5591 6.5591 6.7956 6.7956 7.2746 7.2746 7.7741 7.7741 8.0095 8.0095 8.5349 8.5349 9.1202 9.1202 9.5578 9.5578 10.0166 10.0166 10.1673 10.1673 18.7125 18.7125 19.0496 19.0496 19.9216 19.9216 20.0990 20.0990 20.5099 20.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 2050 PWs) bands (ev): -2.5212 -2.5212 -2.4084 -2.4084 -1.9007 -1.9007 -1.4472 -1.4472 -1.0200 -1.0200 -0.3818 -0.3818 0.9152 0.9152 1.0116 1.0116 1.1230 1.1230 1.3187 1.3187 3.1787 3.1787 3.3938 3.3938 5.4453 5.4453 5.6511 5.6511 6.3119 6.3119 6.9182 6.9182 7.0586 7.0586 7.6699 7.6699 7.7462 7.7462 8.2826 8.2826 8.9913 8.9913 9.4971 9.4971 9.6149 9.6149 9.8926 9.8926 18.9692 18.9692 19.0305 19.0305 19.5702 19.5702 19.7165 19.7165 20.2626 20.2626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.0680 ( 2036 PWs) bands (ev): -2.4928 -2.4928 -2.4355 -2.4355 -1.8449 -1.8449 -1.6553 -1.6553 -0.6856 -0.6856 -0.3330 -0.3330 0.3278 0.3278 0.5313 0.5313 1.8262 1.8262 2.0593 2.0593 2.7263 2.7263 2.9425 2.9425 5.8363 5.8363 5.9632 5.9632 6.4211 6.4211 6.6187 6.6187 7.1652 7.1652 7.1687 7.1687 7.7880 7.7880 8.3221 8.3221 8.9487 8.9487 9.4151 9.4151 9.8027 9.8027 9.9400 9.9400 19.0993 19.0993 19.1937 19.1937 19.3045 19.3045 19.7837 19.7837 20.1087 20.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 2023 PWs) bands (ev): -5.7342 -5.7342 -5.0158 -5.0158 -4.9592 -4.9592 -2.8375 -2.8375 -2.7989 -2.7989 -0.2192 -0.2192 1.8205 1.8205 4.1559 4.1559 4.3973 4.3973 4.7432 4.7432 5.4822 5.4822 5.8422 5.8422 5.9389 5.9389 6.3167 6.3167 6.7163 6.7163 7.3665 7.3665 7.7085 7.7085 7.8557 7.8557 8.0332 8.0332 9.2856 9.2856 9.4392 9.4392 9.4477 9.4477 10.4193 10.4193 11.0801 11.0801 19.4690 19.4690 20.0841 20.0841 20.4573 20.4573 21.2090 21.2090 21.4779 21.4779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.0680 ( 2036 PWs) bands (ev): -5.6509 -5.6509 -5.4019 -5.4019 -4.4131 -4.4131 -3.6865 -3.6865 -1.8355 -1.8355 -0.8222 -0.8222 2.4641 2.4641 3.5031 3.5031 4.7225 4.7225 4.8171 4.8171 5.2159 5.2159 5.3173 5.3173 6.2235 6.2235 6.6243 6.6243 6.9722 6.9722 7.2080 7.2080 7.4642 7.4642 8.2610 8.2610 8.4783 8.4783 8.9081 8.9081 9.0895 9.0895 9.2132 9.2132 10.7732 10.7732 11.0412 11.0412 19.6150 19.6150 19.8622 19.8622 20.4241 20.4241 20.8320 20.8320 21.8072 21.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 2033 PWs) bands (ev): -4.3818 -4.3818 -3.6915 -3.6915 -3.6184 -3.6184 -1.6066 -1.6066 -1.5403 -1.5403 0.9131 0.9131 1.5762 1.5762 2.3442 2.3442 2.7842 2.7842 3.7809 3.7809 4.1661 4.1661 4.2589 4.2589 5.4730 5.4730 5.4935 5.4935 5.9381 5.9381 6.5431 6.5431 6.6677 6.6677 7.1046 7.1046 7.2801 7.2801 7.7345 7.7345 8.7515 8.7515 8.9180 8.9180 10.0359 10.0359 10.0958 10.0958 19.3242 19.3242 20.1512 20.1512 20.4256 20.4256 21.2627 21.2627 21.3042 21.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0680 ( 2037 PWs) bands (ev): -4.3006 -4.3006 -4.0582 -4.0582 -3.0984 -3.0984 -2.4001 -2.4001 -0.6519 -0.6519 0.2887 0.2887 1.9285 1.9285 2.2378 2.2378 2.9303 2.9303 3.3859 3.3859 4.5850 4.5850 4.6586 4.6586 5.0896 5.0896 5.5937 5.5937 5.6992 5.6992 6.0716 6.0716 6.6513 6.6513 7.1256 7.1256 7.7783 7.7783 8.1492 8.1492 8.3965 8.3965 8.8139 8.8139 10.0449 10.0449 10.1010 10.1010 19.3711 19.3711 19.6575 19.6575 21.0736 21.0736 21.1069 21.1069 21.7376 21.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 2051 PWs) bands (ev): -2.7639 -2.7639 -2.2116 -2.2116 -2.0360 -2.0360 -0.8540 -0.8540 -0.4836 -0.4836 0.2976 0.2976 0.8096 0.8096 1.0447 1.0447 2.1530 2.1530 2.2670 2.2670 2.6842 2.6842 4.1537 4.1537 4.6756 4.6756 4.8116 4.8116 5.6623 5.6623 5.7853 5.7853 6.5296 6.5296 6.8185 6.8185 6.8577 6.8577 7.8423 7.8423 8.4763 8.4763 8.5984 8.5984 9.2708 9.2708 9.5615 9.5615 18.8519 18.8519 20.1340 20.1340 20.6478 20.6478 21.1708 21.1708 21.7598 21.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.0680 ( 2057 PWs) bands (ev): -2.6917 -2.6917 -2.4802 -2.4802 -1.6639 -1.6639 -1.1767 -1.1767 -0.2658 -0.2658 0.0648 0.0648 0.9481 0.9481 1.4379 1.4379 1.5986 1.5986 2.2459 2.2459 3.0365 3.0365 3.7598 3.7598 4.9137 4.9137 4.9829 4.9829 5.4830 5.4830 5.9040 5.9040 6.1705 6.1705 6.8208 6.8208 7.3756 7.3756 7.7683 7.7683 8.2363 8.2363 8.4819 8.4819 9.4065 9.4065 9.5932 9.5932 19.1600 19.1600 19.8746 19.8746 20.4233 20.4233 20.9264 20.9264 21.7072 21.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 2053 PWs) bands (ev): -2.9093 -2.9093 -2.2817 -2.2817 -2.1704 -2.1704 -0.4809 -0.4809 -0.3371 -0.3371 0.6488 0.6488 1.4676 1.4676 1.9376 1.9376 1.9394 1.9394 2.4464 2.4464 3.0195 3.0195 3.9468 3.9468 4.1394 4.1394 4.4799 4.4799 5.0029 5.0029 5.4231 5.4231 5.7736 5.7736 6.8347 6.8347 6.8443 6.8443 7.3741 7.3741 7.9930 7.9930 8.2916 8.2916 9.1390 9.1390 9.6099 9.6099 18.9585 18.9585 20.0820 20.0820 20.1149 20.1149 20.9989 20.9989 21.7901 21.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.0680 ( 2058 PWs) bands (ev): -2.8326 -2.8326 -2.6051 -2.6051 -1.7124 -1.7124 -1.0938 -1.0938 0.2081 0.2081 0.5581 0.5581 1.5786 1.5786 1.8187 1.8187 1.9848 1.9848 2.2278 2.2278 3.1912 3.1912 3.6789 3.6789 4.1848 4.1848 4.5634 4.5634 5.2392 5.2392 5.4321 5.4321 6.2315 6.2315 6.2745 6.2745 6.5715 6.5715 7.1672 7.1672 8.4284 8.4284 8.5332 8.5332 9.1211 9.1211 9.3752 9.3752 19.1128 19.1128 19.6994 19.6994 20.5183 20.5183 20.7931 20.7931 22.5459 22.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 2055 PWs) bands (ev): -1.4419 -1.4419 -1.3496 -1.3496 -0.8834 -0.8834 -0.6616 -0.6616 -0.2646 -0.2646 -0.1953 -0.1953 1.4216 1.4216 1.6144 1.6144 1.8403 1.8403 1.9769 1.9769 2.7270 2.7270 3.4523 3.4523 3.5413 3.5413 3.6959 3.6959 4.6024 4.6024 5.2617 5.2617 5.6291 5.6291 6.6203 6.6203 6.7762 6.7762 6.8858 6.8858 8.0683 8.0683 8.5349 8.5349 8.6590 8.6590 9.1900 9.1900 18.8063 18.8063 19.5600 19.5600 19.8052 19.8052 21.9362 21.9362 22.6398 22.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.0680 ( 2055 PWs) bands (ev): -1.4151 -1.4151 -1.3670 -1.3670 -0.8714 -0.8714 -0.7708 -0.7708 -0.1633 -0.1633 -0.1428 -0.1428 1.3201 1.3201 1.3468 1.3468 2.0950 2.0950 2.2109 2.2109 2.5791 2.5791 3.0434 3.0434 3.8838 3.8838 3.9332 3.9332 4.7508 4.7508 4.8838 4.8838 5.5329 5.5329 6.1565 6.1565 7.1797 7.1797 7.2562 7.2562 8.1506 8.1506 8.3741 8.3741 8.6587 8.6587 9.0539 9.0539 19.0969 19.0969 19.5177 19.5177 20.1389 20.1389 20.9721 20.9721 21.8671 21.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0680 ( 2024 PWs) bands (ev): -7.8470 -7.8470 -7.5915 -7.5915 -6.5753 -6.5753 -5.8237 -5.8237 -3.8882 -3.8882 -2.8093 -2.8093 0.9292 0.9292 2.4206 2.4206 5.9362 5.9362 7.7848 7.7848 9.5187 9.5187 9.7080 9.7080 10.0830 10.0830 10.2718 10.2718 10.4355 10.4355 10.9359 10.9359 11.0059 11.0059 11.2226 11.2226 11.5004 11.5004 12.0344 12.0344 12.3696 12.3696 12.5677 12.5677 12.5905 12.5905 12.9668 12.9668 18.8874 18.8874 19.1966 19.1966 19.3915 19.3915 19.8716 19.8716 19.9253 19.9253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0680 ( 2020 PWs) bands (ev): -7.2415 -7.2415 -6.9875 -6.9875 -5.9778 -5.9778 -5.2320 -5.2320 -3.3166 -3.3166 -2.2551 -2.2551 1.4423 1.4423 2.8839 2.8839 6.1820 6.1820 7.2722 7.2722 7.3903 7.3903 7.9329 7.9329 8.3150 8.3150 8.9682 8.9682 9.1519 9.1519 9.3593 9.3593 9.9242 9.9242 10.1502 10.1502 10.4605 10.4605 10.6859 10.6859 11.1832 11.1832 11.8126 11.8126 11.9581 11.9581 12.2239 12.2239 18.5401 18.5401 18.8173 18.8173 19.8414 19.8414 20.2306 20.2306 20.4295 20.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0680 ( 2031 PWs) bands (ev): -6.2428 -6.2428 -5.9918 -5.9918 -4.9944 -4.9944 -4.2600 -4.2600 -2.3831 -2.3831 -1.3516 -1.3516 2.1573 2.1573 3.4070 3.4070 4.6500 4.6500 4.9518 4.9518 5.5414 5.5414 6.2365 6.2365 6.8488 6.8488 7.7478 7.7478 8.0944 8.0944 8.2183 8.2183 8.4353 8.4353 8.6717 8.6717 9.2592 9.2592 9.8181 9.8181 10.5688 10.5688 10.9829 10.9829 11.0974 11.0974 11.4038 11.4038 18.1452 18.1452 18.4662 18.4662 19.3744 19.3744 19.9273 19.9273 21.1350 21.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0680 ( 2039 PWs) bands (ev): -4.8761 -4.8761 -4.6310 -4.6310 -3.6595 -3.6595 -2.9504 -2.9504 -1.1638 -1.1638 -0.1983 -0.1983 1.7368 1.7368 2.0264 2.0264 2.6822 2.6822 3.2993 3.2993 4.1946 4.1946 5.1262 5.1262 5.2232 5.2232 5.9332 5.9332 7.5181 7.5181 7.6143 7.6143 7.7399 7.7399 8.3670 8.3670 8.5804 8.5804 9.1506 9.1506 9.8340 9.8340 10.2522 10.2522 10.3357 10.3357 10.7618 10.7618 17.9527 17.9527 18.2581 18.2581 19.1356 19.1356 19.7270 19.7270 20.5806 20.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0680 ( 2035 PWs) bands (ev): -3.2419 -3.2419 -3.0272 -3.0272 -2.1944 -2.1944 -1.6894 -1.6894 -0.6894 -0.6894 -0.2886 -0.2886 0.4525 0.4525 0.9735 0.9735 1.2361 1.2361 1.9643 1.9643 2.8191 2.8191 3.6728 3.6728 5.3525 5.3525 6.0748 6.0748 7.1497 7.1497 7.2880 7.2880 7.3734 7.3734 7.7436 7.7436 8.2209 8.2209 8.7958 8.7958 9.4862 9.4862 9.8195 9.8195 9.9897 9.9897 10.4183 10.4183 18.0223 18.0223 18.2630 18.2630 19.1112 19.1112 19.3479 19.3479 19.7768 19.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.2624-0.0680 ( 2021 PWs) bands (ev): -6.6405 -6.6405 -6.3882 -6.3882 -5.3855 -5.3855 -4.6462 -4.6462 -2.7526 -2.7526 -1.7087 -1.7087 1.9100 1.9100 3.2787 3.2787 5.8317 5.8317 6.1459 6.1459 6.2844 6.2844 7.0308 7.0308 7.2845 7.2845 7.9322 7.9322 8.2935 8.2935 8.4439 8.4439 8.6122 8.6122 9.0545 9.0545 9.5090 9.5090 9.8713 9.8713 10.4284 10.4284 10.8211 10.8211 11.4149 11.4149 11.7392 11.7392 18.9371 18.9371 19.2873 19.2873 20.2770 20.2770 20.4152 20.4152 20.7432 20.7432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.3674-0.0680 ( 2031 PWs) bands (ev): -5.4557 -5.4557 -5.2075 -5.2075 -4.2225 -4.2225 -3.4996 -3.4996 -1.6615 -1.6615 -0.6571 -0.6571 2.3710 2.3710 3.0658 3.0658 3.6846 3.6846 4.1924 4.1924 4.6523 4.6523 5.3996 5.3996 6.0272 6.0272 6.7127 6.7127 7.2237 7.2237 7.5211 7.5211 7.6314 7.6314 8.1173 8.1173 8.5541 8.5541 8.9105 8.9105 9.6183 9.6183 10.1221 10.1221 10.6400 10.6400 10.8643 10.8643 18.6915 18.6915 19.0297 19.0297 20.0488 20.0488 20.5884 20.5884 21.0464 21.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909 0.4724-0.0680 ( 2044 PWs) bands (ev): -3.9342 -3.9342 -3.6969 -3.6969 -2.7603 -2.7603 -2.0915 -2.0915 -0.5005 -0.5005 0.2391 0.2391 1.0465 1.0465 1.3310 1.3310 1.8269 1.8269 2.3897 2.3897 3.8417 3.8417 4.6907 4.6907 4.9208 4.9208 5.8585 5.8585 6.5591 6.5591 6.7956 6.7956 7.2746 7.2746 7.7740 7.7740 8.0096 8.0096 8.5349 8.5349 9.1202 9.1202 9.5578 9.5578 10.0166 10.0166 10.1673 10.1673 18.7125 18.7125 19.0496 19.0496 19.9216 19.9216 20.0991 20.0991 20.5096 20.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.4199-0.0680 ( 2037 PWs) bands (ev): -4.3006 -4.3006 -4.0582 -4.0582 -3.0984 -3.0984 -2.4001 -2.4001 -0.6519 -0.6519 0.2887 0.2887 1.9285 1.9285 2.2378 2.2378 2.9302 2.9302 3.3859 3.3859 4.5850 4.5850 4.6585 4.6585 5.0896 5.0896 5.5937 5.5937 5.6992 5.6992 6.0717 6.0717 6.6511 6.6511 7.1256 7.1256 7.7782 7.7782 8.1492 8.1492 8.3966 8.3966 8.8139 8.8139 10.0450 10.0450 10.1010 10.1010 19.3711 19.3711 19.6575 19.6575 21.0736 21.0736 21.1068 21.1068 21.7376 21.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818 0.5249-0.0680 ( 2057 PWs) bands (ev): -2.6917 -2.6917 -2.4802 -2.4802 -1.6639 -1.6639 -1.1766 -1.1766 -0.2658 -0.2658 0.0648 0.0648 0.9481 0.9481 1.4380 1.4380 1.5985 1.5985 2.2460 2.2460 3.0365 3.0365 3.7598 3.7598 4.9137 4.9137 4.9829 4.9829 5.4830 5.4830 5.9040 5.9040 6.1705 6.1705 6.8207 6.8207 7.3755 7.3755 7.7684 7.7684 8.2363 8.2363 8.4819 8.4819 9.4065 9.4065 9.5932 9.5932 19.1600 19.1600 19.8746 19.8746 20.4233 20.4233 20.9264 20.9264 21.7072 21.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.9596 ev ! total energy = -149.00823346 Ry Harris-Foulkes estimate = -149.00823346 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 48.90652735 Ry hartree contribution = 11.72350490 Ry xc contribution = -56.26698436 Ry ewald contribution = -153.37128135 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file C.save init_run : 1.42s CPU 1.69s WALL ( 1 calls) electrons : 27.40s CPU 29.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.31s CPU 1.45s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.40s CPU 25.94s WALL ( 9 calls) sum_band : 2.90s CPU 3.01s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.06s CPU 0.07s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 798 calls) cegterg : 23.92s CPU 24.51s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.35s WALL ( 378 calls) addusdens : 0.02s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 13.01s CPU 13.53s WALL ( 1493 calls) s_psi : 0.77s CPU 0.81s WALL ( 1493 calls) g_psi : 0.02s CPU 0.02s WALL ( 1073 calls) cdiaghg : 9.03s CPU 9.11s WALL ( 1451 calls) cegterg:over : 0.75s CPU 0.77s WALL ( 1073 calls) cegterg:upda : 0.52s CPU 0.50s WALL ( 1073 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 378 calls) cdiaghg:chol : 0.50s CPU 0.51s WALL ( 1451 calls) cdiaghg:inve : 0.38s CPU 0.33s WALL ( 1451 calls) cdiaghg:para : 0.50s CPU 0.54s WALL ( 2902 calls) Called by h_psi: h_psi:vloc : 10.63s CPU 11.06s WALL ( 1493 calls) h_psi:vnl : 2.36s CPU 2.45s WALL ( 1493 calls) add_vuspsi : 0.97s CPU 1.00s WALL ( 1493 calls) General routines calbec : 1.77s CPU 1.88s WALL ( 1871 calls) fft : 0.06s CPU 0.05s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 11.88s CPU 12.32s WALL ( 284252 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 6.16s CPU 6.15s WALL ( 284622 calls) PWSCF : 30.62s CPU 36.33s WALL This run was terminated on: 17:13: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=