Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:16 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 16 11 4 336 188 38 Max 18 12 5 341 198 42 Sum 599 425 147 12161 6977 1425 bravais-lattice index = 14 lattice parameter (alat) = 8.6530 a.u. unit-cell volume = 578.1946 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 8.652971 celldm(2)= 1.000000 celldm(3)= 1.019228 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.483033 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.483033 0.875602 0.000000 ) a(3) = ( 0.000000 0.000000 1.019228 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.551658 -0.000000 ) b(2) = ( 0.000000 1.142071 -0.000000 ) b(3) = ( 0.000000 0.000000 0.981135 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ge 4.00 72.64000 Ge( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.7415163 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4378012 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5096140 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.7415163 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4378012 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5096140 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1962269), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3924539), wk = 0.0111111 k( 4) = ( 0.0000000 0.1903452 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1903452 0.1962269), wk = 0.0222222 k( 6) = ( 0.0000000 0.1903452 0.3924539), wk = 0.0222222 k( 7) = ( 0.0000000 0.3806903 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3806903 0.1962269), wk = 0.0222222 k( 9) = ( 0.0000000 0.3806903 0.3924539), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5710355 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5710355 0.1962269), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5710355 0.3924539), wk = 0.0111111 k( 13) = ( 0.1666667 0.0919429 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0919429 0.1962269), wk = 0.0222222 k( 15) = ( 0.1666667 0.0919429 0.3924539), wk = 0.0222222 k( 16) = ( 0.1666667 0.2822881 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.2822881 0.1962269), wk = 0.0222222 k( 18) = ( 0.1666667 0.2822881 0.3924539), wk = 0.0222222 k( 19) = ( 0.1666667 0.4726332 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.4726332 0.1962269), wk = 0.0222222 k( 21) = ( 0.1666667 0.4726332 0.3924539), wk = 0.0222222 k( 22) = ( 0.1666667 -0.4790926 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.4790926 0.1962269), wk = 0.0222222 k( 24) = ( 0.1666667 -0.4790926 0.3924539), wk = 0.0222222 k( 25) = ( 0.1666667 -0.2887474 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.2887474 0.1962269), wk = 0.0222222 k( 27) = ( 0.1666667 -0.2887474 0.3924539), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0984022 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0984022 0.1962269), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0984022 0.3924539), wk = 0.0222222 k( 31) = ( 0.3333333 0.1838859 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.1838859 0.1962269), wk = 0.0222222 k( 33) = ( 0.3333333 0.1838859 0.3924539), wk = 0.0222222 k( 34) = ( 0.3333333 0.3742310 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.3742310 0.1962269), wk = 0.0222222 k( 36) = ( 0.3333333 0.3742310 0.3924539), wk = 0.0222222 k( 37) = ( 0.3333333 0.5645762 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.5645762 0.1962269), wk = 0.0222222 k( 39) = ( 0.3333333 0.5645762 0.3924539), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3871496 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3871496 0.1962269), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3871496 0.3924539), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1968045 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1968045 0.1962269), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1968045 0.3924539), wk = 0.0222222 k( 46) = ( 0.3333333 -0.0064593 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0064593 0.1962269), wk = 0.0222222 k( 48) = ( 0.3333333 -0.0064593 0.3924539), wk = 0.0222222 k( 49) = ( -0.5000000 -0.2758288 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.2758288 0.1962269), wk = 0.0111111 k( 51) = ( -0.5000000 -0.2758288 0.3924539), wk = 0.0111111 k( 52) = ( -0.5000000 -0.0854836 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.0854836 0.1962269), wk = 0.0222222 k( 54) = ( -0.5000000 -0.0854836 0.3924539), wk = 0.0222222 k( 55) = ( -0.5000000 0.1048615 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.1048615 0.1962269), wk = 0.0222222 k( 57) = ( -0.5000000 0.1048615 0.3924539), wk = 0.0222222 k( 58) = ( -0.5000000 -0.8468643 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.8468643 0.1962269), wk = 0.0111111 k( 60) = ( -0.5000000 -0.8468643 0.3924539), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 12161 G-vectors FFT dimensions: ( 30, 30, 32) Smooth grid: 6977 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 62, 40) NL pseudopotentials 0.05 Mb ( 31, 112) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 337) G-vector shells 0.00 Mb ( 153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 62, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 31.99439, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 8.1 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.05E-05, avg # of iterations = 4.3 total cpu time spent up to now is 6.4 secs total energy = -92.75551154 Ry Harris-Foulkes estimate = -92.76348833 Ry estimated scf accuracy < 0.02769313 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 7.9 secs total energy = -92.75586587 Ry Harris-Foulkes estimate = -92.75632691 Ry estimated scf accuracy < 0.00200361 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 2.4 total cpu time spent up to now is 9.7 secs total energy = -92.75596992 Ry Harris-Foulkes estimate = -92.75607409 Ry estimated scf accuracy < 0.00018353 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-07, avg # of iterations = 2.6 total cpu time spent up to now is 12.0 secs total energy = -92.75601880 Ry Harris-Foulkes estimate = -92.75602275 Ry estimated scf accuracy < 0.00000907 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.1 total cpu time spent up to now is 14.0 secs total energy = -92.75602076 Ry Harris-Foulkes estimate = -92.75602095 Ry estimated scf accuracy < 0.00000036 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.2 total cpu time spent up to now is 16.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 873 PWs) bands (ev): -2.9686 -2.9686 4.0443 4.0443 4.3902 4.3902 6.1565 6.1565 6.8602 6.8602 6.8730 6.8730 6.9994 6.9994 7.1216 7.1216 7.4130 7.4130 12.7393 12.7393 12.9617 12.9617 13.2500 13.2500 13.4078 13.4078 13.7646 13.7646 13.8945 13.8945 13.9849 13.9849 14.6945 14.6945 14.9135 14.9135 14.9232 14.9232 14.9417 14.9417 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 k = 0.0000 0.0000 0.1962 ( 875 PWs) bands (ev): -2.6843 -2.6843 1.6116 1.6116 6.4547 6.4547 7.1215 7.1215 7.1770 7.1770 7.2692 7.2692 7.4049 7.4049 7.4061 7.4061 7.6841 7.6841 10.9470 10.9470 11.2357 11.2357 11.4294 11.4294 11.5394 11.5394 11.7263 11.7263 11.8127 11.8127 16.6360 16.6360 17.1811 17.1812 17.2122 17.2122 17.4397 17.4397 17.7024 17.7024 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 0.0000 0.0000 k = 0.0000 0.0000 0.3925 ( 884 PWs) bands (ev): -1.8296 -1.8296 -0.3994 -0.3994 7.3418 7.3418 7.8771 7.8771 8.0474 8.0474 8.0716 8.0716 8.1955 8.1955 8.4864 8.4864 8.9375 8.9375 9.4867 9.4867 9.5171 9.5171 9.5966 9.5966 9.8477 9.8477 9.8739 9.8739 11.1514 11.1514 15.3567 15.3567 20.6507 20.6507 20.7241 20.7242 20.7923 20.7924 20.9740 20.9740 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 0.0000 0.0000 k = 0.0000 0.1903-0.0000 ( 867 PWs) bands (ev): -2.7014 -2.7014 3.7479 3.7479 4.3140 4.3140 4.6594 4.6594 5.4936 5.4936 5.7053 5.7053 8.6198 8.6198 9.1160 9.1160 10.1892 10.1892 10.7462 10.7462 11.1383 11.1383 12.2179 12.2179 12.3575 12.3575 13.0967 13.0967 13.3878 13.3878 15.6846 15.6846 15.7041 15.7041 16.6070 16.6070 16.6470 16.6470 17.4159 17.4159 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 0.0000 0.0000 k = 0.0000 0.1903 0.1962 ( 867 PWs) bands (ev): -2.4169 -2.4169 1.8812 1.8812 4.0357 4.0357 5.7779 5.7779 5.9957 5.9957 7.6707 7.6707 8.3035 8.3035 8.8677 8.8677 9.4098 9.4098 10.0635 10.0635 10.3168 10.3168 10.7444 10.7444 12.7205 12.7205 13.5913 13.5913 14.3442 14.3442 14.7866 14.7866 16.1369 16.1369 16.7493 16.7493 18.9851 18.9851 19.4534 19.4534 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1903 0.3925 ( 867 PWs) bands (ev): -1.5613 -1.5613 -0.1302 -0.1302 4.8967 4.8967 6.3272 6.3272 6.6278 6.6278 6.8654 6.8654 8.0223 8.0223 8.3133 8.3133 9.8283 9.8283 10.2544 10.2544 11.1876 11.1876 11.3952 11.3952 11.5272 11.5272 11.6996 11.6996 12.8661 12.8661 15.5423 15.5423 18.2770 18.2770 19.7260 19.7260 19.8919 19.8919 21.9769 21.9769 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 0.0000 0.0000 k = 0.0000 0.3807-0.0000 ( 874 PWs) bands (ev): -1.8983 -1.8983 1.3298 1.3298 4.7305 4.7305 4.8422 4.8422 5.1213 5.1213 5.4645 5.4645 8.3503 8.3503 8.6358 8.6358 10.9242 10.9242 11.4726 11.4726 11.5993 11.5993 11.6114 11.6114 12.4361 12.4361 12.5508 12.5508 14.4927 14.4927 17.0107 17.0107 17.4228 17.4228 18.4161 18.4161 18.7378 18.7378 18.9955 18.9955 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 0.0000 0.0000 k = 0.0000 0.3807 0.1962 ( 873 PWs) bands (ev): -1.6130 -1.6130 1.6167 1.6167 2.6900 2.6900 5.0178 5.0178 5.1312 5.1312 5.9216 5.9216 8.4679 8.4679 9.2772 9.2772 9.4432 9.4432 11.2891 11.2891 11.5873 11.5873 11.8933 11.8933 14.5781 14.5781 14.9411 14.9411 15.2819 15.2819 15.7640 15.7640 16.2216 16.2216 17.7898 17.7898 18.2398 18.2398 19.6822 19.6822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3807 0.3925 ( 871 PWs) bands (ev): -0.7557 -0.7557 0.6775 0.6775 2.4781 2.4781 3.9142 3.9142 5.8771 5.8771 5.9973 5.9973 7.3057 7.3057 7.4391 7.4391 12.0996 12.0996 12.2093 12.2093 12.7043 12.7043 13.3137 13.3137 14.0529 14.0529 15.3145 15.3145 15.6155 15.6155 16.3213 16.3213 17.0646 17.0646 18.6622 18.6622 18.9182 18.9182 19.2182 19.2182 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 0.0000 0.0000 k = 0.0000-0.5710 0.0000 ( 876 PWs) bands (ev): -0.5553 -0.5553 -0.5553 -0.5553 4.5152 4.5152 4.5152 4.5152 6.4605 6.4605 6.4605 6.4605 6.8076 6.8076 6.8076 6.8076 11.2243 11.2243 11.2243 11.2243 12.2062 12.2062 12.2062 12.2062 13.9708 13.9708 13.9708 13.9708 14.5842 14.5842 14.5842 14.5842 18.7678 18.7678 18.7678 18.7678 20.7348 20.7348 20.7348 20.7349 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 0.0000 0.0000 k = 0.0000-0.5710 0.1962 ( 866 PWs) bands (ev): -0.2692 -0.2692 -0.2692 -0.2692 4.0380 4.0380 4.0385 4.0385 4.8034 4.8034 4.8035 4.8035 9.0949 9.0949 9.0952 9.0952 9.7875 9.7875 9.7901 9.7901 14.1439 14.1439 14.1557 14.1557 14.8206 14.8206 14.8221 14.8221 14.9258 14.9258 14.9388 14.9388 18.3421 18.3421 18.3879 18.3879 19.0594 19.0594 19.1427 19.1427 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 0.0000 0.0000 k = 0.0000-0.5710 0.3925 ( 874 PWs) bands (ev): 0.5902 0.5902 0.5903 0.5903 2.0256 2.0256 2.0259 2.0259 5.6667 5.6667 5.6668 5.6668 7.1034 7.1034 7.1035 7.1035 13.3143 13.3143 13.3271 13.3271 14.8389 14.8389 14.8757 14.8757 15.4693 15.4693 15.4956 15.4956 16.6594 16.6594 16.6647 16.6647 17.2814 17.2814 17.3039 17.3039 18.3308 18.3308 18.3515 18.3515 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 0.0000 0.0000 k = 0.1667 0.0919-0.0000 ( 867 PWs) bands (ev): -2.7014 -2.7014 3.7479 3.7479 4.3140 4.3140 4.6594 4.6594 5.4936 5.4936 5.7053 5.7053 8.6198 8.6198 9.1160 9.1160 10.1892 10.1892 10.7462 10.7462 11.1383 11.1383 12.2179 12.2179 12.3575 12.3575 13.0967 13.0967 13.3878 13.3878 15.6846 15.6846 15.7041 15.7041 16.6070 16.6070 16.6470 16.6470 17.4159 17.4159 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 0.0000 0.0000 k = 0.1667 0.0919 0.1962 ( 867 PWs) bands (ev): -2.4169 -2.4169 1.8812 1.8812 4.0357 4.0357 5.7779 5.7779 5.9957 5.9957 7.6707 7.6707 8.3035 8.3035 8.8677 8.8677 9.4098 9.4098 10.0635 10.0635 10.3168 10.3168 10.7444 10.7444 12.7205 12.7205 13.5913 13.5913 14.3442 14.3442 14.7866 14.7866 16.1369 16.1369 16.7493 16.7493 18.9851 18.9851 19.4534 19.4534 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0919 0.3925 ( 867 PWs) bands (ev): -1.5613 -1.5613 -0.1302 -0.1302 4.8967 4.8967 6.3272 6.3272 6.6278 6.6278 6.8654 6.8654 8.0223 8.0223 8.3133 8.3133 9.8283 9.8283 10.2544 10.2544 11.1876 11.1876 11.3952 11.3952 11.5272 11.5272 11.6996 11.6996 12.8661 12.8661 15.5423 15.5423 18.2770 18.2770 19.7260 19.7260 19.8919 19.8919 21.9769 21.9769 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 0.0000 0.0000 k = 0.1667 0.2823-0.0000 ( 868 PWs) bands (ev): -2.1748 -2.1748 2.5206 2.5206 2.9757 2.9757 4.8444 4.8444 5.1813 5.1813 7.7186 7.7186 8.1632 8.1632 9.5752 9.5752 9.9113 9.9113 9.9204 9.9204 10.1192 10.1192 12.2433 12.2433 12.7885 12.7885 14.9097 14.9097 14.9790 14.9790 15.2125 15.2125 15.5249 15.5249 16.9293 16.9293 19.3510 19.3510 19.5287 19.5287 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2823 0.1962 ( 877 PWs) bands (ev): -1.8901 -1.8901 2.4099 2.4099 2.8103 2.8103 3.2607 3.2607 7.1441 7.1441 7.5135 7.5135 8.0277 8.0277 8.1919 8.1919 8.4427 8.4427 12.1909 12.1909 12.3145 12.3145 12.5898 12.5898 12.7647 12.7647 13.1657 13.1657 13.5752 13.5752 16.4216 16.4216 17.5736 17.5736 17.6525 17.6525 18.3316 18.3316 18.6039 18.6039 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 0.0000 0.0000 k = 0.1667 0.2823 0.3925 ( 869 PWs) bands (ev): -1.0333 -1.0333 0.3988 0.3988 3.6779 3.6779 4.1153 4.1153 5.1246 5.1246 5.5373 5.5373 8.9283 8.9283 9.2544 9.2544 10.4119 10.4119 10.6109 10.6109 11.9032 11.9032 13.3585 13.3585 13.7156 13.7156 14.6540 14.6540 14.7280 14.7280 15.7005 15.7005 17.2642 17.2642 17.8974 17.8974 18.7720 18.7720 19.9061 19.9061 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 0.0000 0.0000 k = 0.1667 0.4726-0.0000 ( 873 PWs) bands (ev): -1.1102 -1.1102 0.5435 0.5435 2.2861 2.2861 5.9117 5.9117 6.2327 6.2327 7.3179 7.3179 7.5638 7.5638 7.9234 7.9234 9.3084 9.3084 9.6121 9.6121 10.7075 10.7075 13.3384 13.3384 14.3406 14.3406 14.7668 14.7668 15.0269 15.0269 16.7911 16.7911 17.3546 17.3546 17.8663 17.8663 19.3361 19.3361 20.7243 20.7243 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 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4726 0.1962 ( 874 PWs) bands (ev): -0.8244 -0.8244 0.8305 0.8305 2.5734 2.5734 3.4787 3.4787 5.1464 5.1464 6.8796 6.8796 7.6111 7.6111 9.2254 9.2254 10.8359 10.8359 11.0302 11.0302 11.7011 11.7011 12.8338 12.8338 13.6652 13.6652 15.1437 15.1437 15.3798 15.3798 16.8670 16.8670 17.5732 17.5732 18.5204 18.5204 19.2497 19.2497 19.7953 19.7954 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 0.2565 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4726 0.3925 ( 874 PWs) bands (ev): 0.0339 0.0339 1.4670 1.4670 1.6931 1.6931 3.1315 3.1315 3.4358 3.4358 4.8729 4.8729 8.4695 8.4695 9.8912 9.8912 11.8139 11.8139 12.7761 12.7761 13.1412 13.1412 14.2265 14.2265 14.7270 14.7270 15.6033 15.6033 16.0585 16.0585 16.6405 16.6405 17.6220 17.6220 17.9528 17.9528 18.2158 18.2158 19.2113 19.2113 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 0.0000 0.0000 k = 0.1667-0.4791 0.0000 ( 874 PWs) bands (ev): -1.0696 -1.0696 0.4971 0.4971 2.3206 2.3206 5.9450 5.9450 6.3125 6.3125 7.2519 7.2519 7.5176 7.5176 7.7977 7.7977 9.3497 9.3497 9.6909 9.6909 10.1925 10.1925 13.9285 13.9285 14.2724 14.2724 14.5528 14.5528 15.6912 15.6912 16.8267 16.8267 16.9478 16.9478 17.9812 17.9812 18.6650 18.6650 20.6204 20.6205 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 0.8699 0.8699 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4791 0.1962 ( 876 PWs) bands (ev): -0.7837 -0.7837 0.7834 0.7834 2.6086 2.6086 3.5268 3.5268 5.0836 5.0836 6.9252 6.9252 7.5427 7.5427 9.3103 9.3103 10.3896 10.3896 10.7591 10.7591 11.7081 11.7081 12.9158 12.9158 14.1525 14.1525 14.9701 14.9701 15.9301 15.9301 16.9620 16.9620 17.5631 17.5631 18.5077 18.5077 18.9943 18.9943 20.0778 20.0778 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4791 0.3925 ( 869 PWs) bands (ev): 0.0758 0.0758 1.5112 1.5112 1.6437 1.6437 3.0770 3.0770 3.4735 3.4735 4.9146 4.9146 8.3923 8.3923 9.7851 9.7851 11.3323 11.3323 12.4652 12.4652 12.9789 12.9789 14.6644 14.6644 15.1282 15.1282 16.0317 16.0317 16.3409 16.3409 17.0558 17.0558 17.4764 17.4764 18.1980 18.1980 18.4347 18.4347 19.2497 19.2497 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 0.0000 0.0000 k = 0.1667-0.2887 0.0000 ( 871 PWs) bands (ev): -2.1494 -2.1494 2.6468 2.6468 2.9063 2.9063 4.8643 4.8643 5.2268 5.2268 7.4684 7.4684 7.7657 7.7657 9.6283 9.6283 9.7889 9.7889 9.9440 9.9440 10.2995 10.2995 12.6338 12.6338 13.0130 13.0130 14.3253 14.3253 14.5805 14.5805 15.0840 15.0840 15.6703 15.6703 17.5593 17.5593 19.3953 19.3953 19.8486 19.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.1962 ( 878 PWs) bands (ev): -1.8642 -1.8642 2.4392 2.4392 2.9335 2.9335 3.1951 3.1951 7.2050 7.2050 7.5055 7.5055 7.7731 7.7731 8.0447 8.0447 8.2457 8.2457 11.5797 11.5797 12.1445 12.1445 12.8296 12.8296 13.2481 13.2481 13.4956 13.4956 13.7014 13.7014 16.5763 16.5763 17.2399 17.2399 18.0650 18.0650 18.2973 18.2973 18.9856 18.9856 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 0.0000 0.0000 k = 0.1667-0.2887 0.3925 ( 873 PWs) bands (ev): -1.0071 -1.0071 0.4263 0.4263 3.7925 3.7925 4.0616 4.0616 5.2222 5.2222 5.5058 5.5058 8.5944 8.5944 8.8312 8.8312 10.1019 10.1019 10.3473 10.3473 11.9602 11.9602 13.6798 13.6798 14.1334 14.1334 14.8585 14.8585 15.4828 15.4828 15.9789 15.9789 17.0972 17.0972 17.4614 17.4614 19.2016 19.2016 20.3604 20.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0984-0.0000 ( 867 PWs) bands (ev): -2.6926 -2.6926 4.0360 4.0360 4.3199 4.3199 4.6741 4.6741 5.0821 5.0821 5.6458 5.6458 8.4845 8.4845 9.0147 9.0147 10.7953 10.7953 11.0586 11.0586 11.4014 11.4014 11.6561 11.6561 11.7809 11.7809 13.0366 13.0366 13.8784 13.8784 15.0877 15.0877 15.4118 15.4118 16.3236 16.3236 17.5535 17.5535 17.9544 17.9544 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0984 0.1962 ( 868 PWs) bands (ev): -2.4081 -2.4081 1.8909 1.8909 4.3255 4.3255 5.3687 5.3687 5.9293 5.9293 7.6796 7.6796 8.6037 8.6037 8.8030 8.8030 9.1538 9.1538 9.8405 9.8405 10.1628 10.1628 11.0996 11.0996 13.0126 13.0126 13.2078 13.2078 14.7058 14.7058 15.2104 15.2104 15.5907 15.5907 16.6766 16.6766 18.7051 18.7051 19.7279 19.7280 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0984 0.3925 ( 874 PWs) bands (ev): -1.5524 -1.5524 -0.1209 -0.1209 5.1936 5.1936 6.2248 6.2248 6.6390 6.6390 6.7735 6.7735 7.6431 7.6431 8.1502 8.1502 9.6980 9.6980 10.2043 10.2043 11.1113 11.1113 11.4212 11.4212 11.6029 11.6029 11.9439 11.9439 13.3595 13.3595 15.6111 15.6111 18.2161 18.2161 19.4032 19.4032 19.9870 19.9870 22.1155 22.1155 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 0.0000 0.0000 k = 0.3333 0.1839-0.0000 ( 874 PWs) bands (ev): -1.8983 -1.8983 1.3298 1.3298 4.7305 4.7305 4.8422 4.8422 5.1213 5.1213 5.4645 5.4645 8.3503 8.3503 8.6358 8.6358 10.9242 10.9242 11.4726 11.4726 11.5993 11.5993 11.6114 11.6114 12.4361 12.4361 12.5508 12.5508 14.4927 14.4927 17.0107 17.0107 17.4228 17.4228 18.4161 18.4161 18.7378 18.7378 18.9955 18.9955 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 0.0000 0.0000 k = 0.3333 0.1839 0.1962 ( 873 PWs) bands (ev): -1.6130 -1.6130 1.6167 1.6167 2.6900 2.6900 5.0178 5.0178 5.1312 5.1312 5.9216 5.9216 8.4679 8.4679 9.2772 9.2772 9.4432 9.4432 11.2891 11.2891 11.5873 11.5873 11.8933 11.8933 14.5781 14.5781 14.9411 14.9411 15.2819 15.2819 15.7640 15.7640 16.2216 16.2216 17.7898 17.7898 18.2398 18.2398 19.6822 19.6822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1839 0.3925 ( 871 PWs) bands (ev): -0.7557 -0.7557 0.6775 0.6775 2.4781 2.4781 3.9142 3.9142 5.8771 5.8771 5.9973 5.9973 7.3057 7.3057 7.4391 7.4391 12.0996 12.0996 12.2093 12.2093 12.7043 12.7043 13.3137 13.3137 14.0529 14.0529 15.3145 15.3145 15.6155 15.6155 16.3213 16.3213 17.0646 17.0646 18.6622 18.6622 18.9182 18.9182 19.2182 19.2182 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 0.0000 0.0000 k = 0.3333 0.3742-0.0000 ( 873 PWs) bands (ev): -1.1102 -1.1102 0.5435 0.5435 2.2861 2.2861 5.9117 5.9117 6.2327 6.2327 7.3179 7.3179 7.5638 7.5638 7.9234 7.9234 9.3084 9.3084 9.6121 9.6121 10.7075 10.7075 13.3384 13.3384 14.3406 14.3406 14.7668 14.7668 15.0269 15.0269 16.7911 16.7911 17.3546 17.3546 17.8663 17.8663 19.3361 19.3361 20.7243 20.7244 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 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3742 0.1962 ( 874 PWs) bands (ev): -0.8244 -0.8244 0.8305 0.8305 2.5734 2.5734 3.4787 3.4787 5.1464 5.1464 6.8796 6.8796 7.6111 7.6111 9.2254 9.2254 10.8359 10.8359 11.0302 11.0302 11.7011 11.7011 12.8338 12.8338 13.6652 13.6652 15.1437 15.1437 15.3798 15.3798 16.8670 16.8670 17.5732 17.5732 18.5204 18.5204 19.2497 19.2497 19.7953 19.7954 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 0.2565 0.2565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3742 0.3925 ( 874 PWs) bands (ev): 0.0339 0.0339 1.4670 1.4670 1.6931 1.6931 3.1315 3.1315 3.4358 3.4358 4.8729 4.8729 8.4695 8.4695 9.8912 9.8912 11.8139 11.8139 12.7761 12.7761 13.1412 13.1412 14.2265 14.2265 14.7270 14.7270 15.6033 15.6033 16.0585 16.0585 16.6405 16.6405 17.6220 17.6220 17.9528 17.9528 18.2158 18.2158 19.2113 19.2113 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 0.0000 0.0000 k = 0.3333 0.5646-0.0000 ( 892 PWs) bands (ev): 0.1162 0.1162 0.2188 0.2188 0.5691 0.5691 7.0510 7.0510 7.2313 7.2313 7.5199 7.5199 7.6334 7.6334 7.6801 7.6801 7.8356 7.8356 9.9087 9.9087 10.2364 10.2364 10.4554 10.4554 16.4532 16.4532 16.6811 16.6811 17.2735 17.2735 17.3511 17.3511 17.5332 17.5332 18.3601 18.3601 19.7042 19.7042 19.7762 19.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5646 0.1962 ( 870 PWs) bands (ev): 0.4037 0.4037 0.5050 0.5050 0.8557 0.8557 4.7265 4.7265 4.8042 4.8042 5.1676 5.1676 10.1260 10.1260 10.4631 10.4631 10.4805 10.4805 10.5361 10.5361 10.7529 10.7529 10.9105 10.9105 14.6077 14.6077 14.8873 14.8873 15.0143 15.0143 19.4994 19.4994 19.6480 19.6480 19.8081 19.8081 19.9534 19.9534 20.3867 20.3867 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 0.0000 0.0000 k = 0.3333 0.5646 0.3925 ( 874 PWs) bands (ev): 1.2671 1.2671 1.3639 1.3639 1.7163 1.7163 2.7086 2.7086 2.7976 2.7976 3.1530 3.1530 10.9552 10.9552 11.3598 11.3598 11.4728 11.4728 12.2650 12.2650 12.7685 12.7685 12.8750 12.8750 14.2959 14.2959 14.6927 14.6927 14.7531 14.7531 18.6211 18.6211 18.7411 18.7411 18.8815 18.8815 20.5347 20.5348 20.7606 20.7607 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 0.0000 0.0000 k = 0.3333-0.3871 0.0000 ( 881 PWs) bands (ev): -1.0552 -1.0552 0.6820 0.6820 2.0897 2.0897 5.9368 5.9368 6.3581 6.3581 6.9554 6.9554 7.7492 7.7492 8.0633 8.0633 9.0693 9.0693 9.2507 9.2507 10.5159 10.5159 13.7402 13.7402 14.0382 14.0382 14.7447 14.7447 15.3805 15.3805 17.2798 17.2798 17.4231 17.4231 17.5107 17.5107 19.2483 19.2483 20.4023 20.4023 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 0.0000 0.0000 k = 0.3333-0.3871 0.1962 ( 877 PWs) bands (ev): -0.7688 -0.7688 0.9694 0.9694 2.3758 2.3758 3.5446 3.5446 5.2914 5.2914 6.6494 6.6494 7.2495 7.2495 9.3436 9.3436 10.6727 10.6727 11.0231 11.0231 11.1619 11.1619 13.0708 13.0708 14.1238 14.1238 14.9609 14.9609 15.5909 15.5909 17.2760 17.2760 17.7070 17.7070 18.7047 18.7047 19.1785 19.1785 19.6002 19.6002 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 0.0000 0.0000 k = 0.3333-0.3871 0.3925 ( 875 PWs) bands (ev): 0.0913 0.0913 1.5283 1.5283 1.8327 1.8327 3.2328 3.2328 3.2754 3.2754 4.6641 4.6641 8.0841 8.0841 9.4454 9.4454 11.6758 11.6758 12.9725 12.9725 13.0483 13.0483 14.7703 14.7703 14.8914 14.8914 15.6671 15.6671 16.1288 16.1288 17.0939 17.0939 17.5088 17.5088 18.2808 18.2808 18.7410 18.7410 19.2187 19.2187 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 0.0000 0.0000 k = 0.3333-0.1968 0.0000 ( 878 PWs) bands (ev): -1.8665 -1.8665 1.5174 1.5174 4.2655 4.2655 4.7961 4.7961 5.1403 5.1403 5.5251 5.5251 8.5630 8.5630 8.9217 8.9217 10.6129 10.6129 10.8894 10.8894 10.9621 10.9621 11.7017 11.7017 12.2557 12.2557 13.2857 13.2857 14.9913 14.9913 17.0855 17.0855 17.3949 17.3949 17.8300 17.8300 18.5338 18.5338 18.9522 18.9522 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 0.0000 0.0000 k = 0.3333-0.1968 0.1962 ( 872 PWs) bands (ev): -1.5808 -1.5808 1.8058 1.8058 2.7260 2.7260 4.5509 4.5509 5.0814 5.0814 6.1306 6.1306 8.5277 8.5277 8.7849 8.7849 9.2398 9.2398 11.2679 11.2679 11.8718 11.8718 11.9284 11.9284 14.5865 14.5865 15.0419 15.0419 15.2551 15.2551 15.5620 15.5620 16.5317 16.5317 17.8713 17.8713 18.6873 18.6873 19.8209 19.8209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1968 0.3925 ( 884 PWs) bands (ev): -0.7227 -0.7227 0.7120 0.7120 2.6708 2.6708 4.1135 4.1135 5.4056 5.4056 5.9324 5.9324 6.8295 6.8295 7.3430 7.3430 12.1060 12.1060 12.2665 12.2665 12.6678 12.6678 13.5367 13.5367 13.8949 13.8949 15.8504 15.8504 15.9873 15.9873 16.3390 16.3390 17.2040 17.2040 18.4795 18.4795 19.0689 19.0689 19.4105 19.4105 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 0.0000 0.0000 k = 0.3333-0.0065-0.0000 ( 871 PWs) bands (ev): -2.1494 -2.1494 2.6468 2.6468 2.9063 2.9063 4.8643 4.8643 5.2268 5.2268 7.4684 7.4684 7.7657 7.7657 9.6283 9.6283 9.7889 9.7889 9.9440 9.9440 10.2995 10.2995 12.6338 12.6338 13.0130 13.0130 14.3253 14.3253 14.5805 14.5805 15.0840 15.0840 15.6703 15.6703 17.5593 17.5593 19.3953 19.3953 19.8486 19.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0065 0.1962 ( 878 PWs) bands (ev): -1.8642 -1.8642 2.4392 2.4392 2.9335 2.9335 3.1951 3.1951 7.2050 7.2050 7.5055 7.5055 7.7731 7.7731 8.0447 8.0447 8.2457 8.2457 11.5797 11.5797 12.1445 12.1445 12.8296 12.8296 13.2481 13.2481 13.4956 13.4956 13.7014 13.7014 16.5763 16.5763 17.2399 17.2399 18.0650 18.0650 18.2973 18.2973 18.9856 18.9856 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 0.0000 0.0000 k = 0.3333-0.0065 0.3925 ( 873 PWs) bands (ev): -1.0071 -1.0071 0.4263 0.4263 3.7925 3.7925 4.0616 4.0616 5.2222 5.2222 5.5058 5.5058 8.5944 8.5944 8.8312 8.8312 10.1019 10.1019 10.3473 10.3473 11.9602 11.9602 13.6798 13.6798 14.1334 14.1334 14.8585 14.8585 15.4828 15.4828 15.9789 15.9789 17.0972 17.0972 17.4614 17.4614 19.2016 19.2016 20.3604 20.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2758 0.0000 ( 876 PWs) bands (ev): -0.5553 -0.5553 -0.5553 -0.5553 4.5152 4.5152 4.5152 4.5152 6.4605 6.4605 6.4605 6.4605 6.8076 6.8076 6.8076 6.8076 11.2243 11.2243 11.2243 11.2243 12.2062 12.2062 12.2062 12.2062 13.9708 13.9708 13.9708 13.9708 14.5842 14.5842 14.5842 14.5842 18.7678 18.7678 18.7678 18.7678 20.7348 20.7348 20.7349 20.7349 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 0.0000 0.0000 k =-0.5000-0.2758 0.1962 ( 866 PWs) bands (ev): -0.2692 -0.2692 -0.2692 -0.2692 4.0380 4.0380 4.0385 4.0385 4.8034 4.8034 4.8035 4.8035 9.0949 9.0949 9.0952 9.0952 9.7875 9.7875 9.7901 9.7901 14.1439 14.1439 14.1557 14.1557 14.8206 14.8206 14.8221 14.8221 14.9258 14.9258 14.9388 14.9388 18.3421 18.3421 18.3879 18.3879 19.0594 19.0594 19.1427 19.1427 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 0.0000 0.0000 k =-0.5000-0.2758 0.3925 ( 874 PWs) bands (ev): 0.5902 0.5902 0.5903 0.5903 2.0256 2.0256 2.0259 2.0259 5.6667 5.6667 5.6668 5.6668 7.1034 7.1034 7.1035 7.1035 13.3143 13.3143 13.3271 13.3271 14.8389 14.8389 14.8757 14.8757 15.4693 15.4693 15.4956 15.4956 16.6594 16.6594 16.6647 16.6647 17.2814 17.2814 17.3039 17.3039 18.3308 18.3308 18.3515 18.3515 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 0.0000 0.0000 k =-0.5000-0.0855 0.0000 ( 874 PWs) bands (ev): -1.0696 -1.0696 0.4971 0.4971 2.3206 2.3206 5.9450 5.9450 6.3125 6.3125 7.2519 7.2519 7.5176 7.5176 7.7977 7.7977 9.3497 9.3497 9.6909 9.6909 10.1925 10.1925 13.9285 13.9285 14.2724 14.2724 14.5528 14.5528 15.6912 15.6912 16.8267 16.8267 16.9478 16.9478 17.9812 17.9812 18.6650 18.6650 20.6204 20.6204 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 0.8699 0.8699 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0855 0.1962 ( 876 PWs) bands (ev): -0.7837 -0.7837 0.7834 0.7834 2.6086 2.6086 3.5268 3.5268 5.0836 5.0836 6.9252 6.9252 7.5427 7.5427 9.3103 9.3103 10.3896 10.3896 10.7591 10.7591 11.7081 11.7081 12.9158 12.9158 14.1525 14.1525 14.9701 14.9701 15.9301 15.9301 16.9620 16.9620 17.5631 17.5631 18.5077 18.5077 18.9943 18.9943 20.0778 20.0778 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0855 0.3925 ( 869 PWs) bands (ev): 0.0758 0.0758 1.5112 1.5112 1.6437 1.6437 3.0770 3.0770 3.4735 3.4735 4.9146 4.9146 8.3923 8.3923 9.7851 9.7851 11.3323 11.3323 12.4652 12.4652 12.9789 12.9789 14.6644 14.6644 15.1282 15.1282 16.0317 16.0317 16.3409 16.3409 17.0558 17.0558 17.4764 17.4764 18.1980 18.1980 18.4347 18.4347 19.2497 19.2497 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 0.0000 0.0000 k =-0.5000 0.1049 0.0000 ( 881 PWs) bands (ev): -1.0552 -1.0552 0.6820 0.6820 2.0897 2.0897 5.9368 5.9368 6.3581 6.3581 6.9554 6.9554 7.7492 7.7492 8.0633 8.0633 9.0693 9.0693 9.2507 9.2507 10.5159 10.5159 13.7402 13.7402 14.0382 14.0382 14.7447 14.7447 15.3805 15.3805 17.2798 17.2798 17.4231 17.4231 17.5107 17.5107 19.2483 19.2483 20.4023 20.4023 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 0.0000 0.0000 k =-0.5000 0.1049 0.1962 ( 877 PWs) bands (ev): -0.7688 -0.7688 0.9694 0.9694 2.3758 2.3758 3.5446 3.5446 5.2914 5.2914 6.6494 6.6494 7.2495 7.2495 9.3436 9.3436 10.6727 10.6727 11.0231 11.0231 11.1619 11.1619 13.0708 13.0708 14.1238 14.1238 14.9609 14.9609 15.5909 15.5909 17.2760 17.2760 17.7070 17.7070 18.7047 18.7047 19.1785 19.1785 19.6002 19.6002 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 0.0000 0.0000 k =-0.5000 0.1049 0.3925 ( 875 PWs) bands (ev): 0.0913 0.0913 1.5283 1.5283 1.8327 1.8327 3.2328 3.2328 3.2754 3.2754 4.6641 4.6641 8.0841 8.0841 9.4454 9.4454 11.6758 11.6758 12.9725 12.9725 13.0483 13.0483 14.7703 14.7703 14.8914 14.8914 15.6671 15.6671 16.1288 16.1288 17.0939 17.0939 17.5088 17.5088 18.2808 18.2808 18.7410 18.7410 19.2187 19.2187 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 0.0000 0.0000 k =-0.5000-0.8469 0.0000 ( 868 PWs) bands (ev): -0.6831 -0.6831 -0.2306 -0.2306 3.9910 3.9910 4.5123 4.5123 6.2167 6.2167 6.8683 6.8683 6.9351 6.9351 7.0209 7.0209 10.3978 10.3978 10.6065 10.6065 12.0083 12.0083 12.8182 12.8182 13.8452 13.8452 14.4320 14.4320 14.4785 14.4785 14.8144 14.8144 18.8044 18.8044 19.8220 19.8220 19.9050 19.9050 20.0314 20.0314 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 0.0000 0.0000 k =-0.5000-0.8469 0.1962 ( 880 PWs) bands (ev): -0.3967 -0.3967 0.0559 0.0559 3.9175 3.9175 4.2776 4.2776 4.3768 4.3768 4.7981 4.7981 8.5110 8.5110 8.9689 8.9689 9.7364 9.7364 10.1504 10.1504 14.1020 14.1020 14.2218 14.2218 14.3897 14.3897 14.7416 14.7416 15.0355 15.0355 15.3899 15.3899 18.3687 18.3687 18.4589 18.4589 18.8682 18.8682 19.8809 19.8809 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 0.0000 0.0000 k =-0.5000-0.8469 0.3925 ( 880 PWs) bands (ev): 0.4649 0.4649 0.9174 0.9174 1.9036 1.9036 2.3564 2.3564 5.1305 5.1305 5.6508 5.6508 6.5539 6.5539 7.0643 7.0643 13.3870 13.3870 13.8349 13.8349 14.8252 14.8252 15.1164 15.1164 15.2635 15.2635 15.4090 15.4090 16.6708 16.6708 16.8674 16.8674 17.0965 17.0965 17.1908 17.1908 18.1024 18.1024 18.4739 18.4739 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 0.2511 0.2511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8525 ev ! total energy = -92.75602084 Ry Harris-Foulkes estimate = -92.75602084 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 51.90755493 Ry hartree contribution = 0.16510368 Ry xc contribution = -56.29058448 Ry ewald contribution = -88.53801049 Ry smearing contrib. (-TS) = -0.00008447 Ry convergence has been achieved in 6 iterations Writing output data file Ge.save init_run : 0.88s CPU 0.92s WALL ( 1 calls) electrons : 14.32s CPU 14.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.87s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.70s CPU 13.12s WALL ( 7 calls) sum_band : 1.59s CPU 1.65s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.02s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 900 calls) cegterg : 12.37s CPU 12.79s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.24s WALL ( 420 calls) addusdens : 0.00s CPU 0.00s WALL ( 7 calls) Called by *egterg: h_psi : 6.85s CPU 7.09s WALL ( 1515 calls) s_psi : 0.34s CPU 0.38s WALL ( 1515 calls) g_psi : 0.01s CPU 0.01s WALL ( 1035 calls) cdiaghg : 4.96s CPU 5.12s WALL ( 1395 calls) cegterg:over : 0.37s CPU 0.32s WALL ( 1035 calls) cegterg:upda : 0.21s CPU 0.19s WALL ( 1035 calls) cegterg:last : 0.07s CPU 0.10s WALL ( 420 calls) cdiaghg:chol : 0.22s CPU 0.26s WALL ( 1395 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 1395 calls) cdiaghg:para : 0.35s CPU 0.31s WALL ( 2790 calls) Called by h_psi: h_psi:vloc : 5.90s CPU 6.04s WALL ( 1515 calls) h_psi:vnl : 0.95s CPU 1.04s WALL ( 1515 calls) add_vuspsi : 0.37s CPU 0.42s WALL ( 1515 calls) General routines calbec : 0.80s CPU 0.83s WALL ( 1935 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 6.76s CPU 6.85s WALL ( 219548 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 3.79s CPU 3.88s WALL ( 219815 calls) PWSCF : 16.70s CPU 18.90s WALL This run was terminated on: 18:52:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=