Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 7 1491 987 155 Max 36 28 8 1498 1005 162 Sum 1279 973 287 53829 35767 5751 bravais-lattice index = 14 lattice parameter (alat) = 6.0420 a.u. unit-cell volume = 847.6826 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 6.042021 celldm(2)= 1.824289 celldm(3)= 2.106652 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.824289 0.000000 ) a(3) = ( 0.000000 0.000000 2.106652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.548159 -0.000000 ) b(3) = ( 0.000000 0.000000 0.474687 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9121446 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0533262 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9121446 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0533262 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9121446 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0533262 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9121446 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0533262 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1186717), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2373434), wk = 0.0062500 k( 4) = ( 0.0000000 0.1096317 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1096317 0.1186717), wk = 0.0250000 k( 6) = ( 0.0000000 0.1096317 -0.2373434), wk = 0.0125000 k( 7) = ( 0.0000000 0.2192635 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2192635 0.1186717), wk = 0.0250000 k( 9) = ( 0.0000000 0.2192635 -0.2373434), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1186717), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2373434), wk = 0.0125000 k( 13) = ( 0.1250000 0.1096317 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1096317 0.1186717), wk = 0.0500000 k( 15) = ( 0.1250000 0.1096317 -0.2373434), wk = 0.0250000 k( 16) = ( 0.1250000 0.2192635 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2192635 0.1186717), wk = 0.0500000 k( 18) = ( 0.1250000 0.2192635 -0.2373434), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1186717), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2373434), wk = 0.0125000 k( 22) = ( 0.2500000 0.1096317 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1096317 0.1186717), wk = 0.0500000 k( 24) = ( 0.2500000 0.1096317 -0.2373434), wk = 0.0250000 k( 25) = ( 0.2500000 0.2192635 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2192635 0.1186717), wk = 0.0500000 k( 27) = ( 0.2500000 0.2192635 -0.2373434), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1186717), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2373434), wk = 0.0125000 k( 31) = ( 0.3750000 0.1096317 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1096317 0.1186717), wk = 0.0500000 k( 33) = ( 0.3750000 0.1096317 -0.2373434), wk = 0.0250000 k( 34) = ( 0.3750000 0.2192635 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2192635 0.1186717), wk = 0.0500000 k( 36) = ( 0.3750000 0.2192635 -0.2373434), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1186717), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2373434), wk = 0.0062500 k( 40) = ( -0.5000000 0.1096317 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1096317 0.1186717), wk = 0.0250000 k( 42) = ( -0.5000000 0.1096317 -0.2373434), wk = 0.0125000 k( 43) = ( -0.5000000 0.2192635 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2192635 0.1186717), wk = 0.0250000 k( 45) = ( -0.5000000 0.2192635 -0.2373434), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 53829 G-vectors FFT dimensions: ( 30, 60, 64) Smooth grid: 35767 G-vectors FFT dimensions: ( 27, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 276, 44) NL pseudopotentials 0.43 Mb ( 138, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1493) G-vector shells 0.01 Mb ( 742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 276, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 35.99659, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 7.9 secs total energy = -200.59784233 Ry Harris-Foulkes estimate = -202.25697627 Ry estimated scf accuracy < 1.95062220 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 5.4 total cpu time spent up to now is 14.8 secs total energy = -198.83695653 Ry Harris-Foulkes estimate = -209.55202185 Ry estimated scf accuracy < 53.73471832 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 4.6 total cpu time spent up to now is 21.5 secs total energy = -202.20121574 Ry Harris-Foulkes estimate = -202.15739486 Ry estimated scf accuracy < 0.42795723 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.2 total cpu time spent up to now is 24.9 secs total energy = -202.05831738 Ry Harris-Foulkes estimate = -202.21106581 Ry estimated scf accuracy < 0.82583409 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.3 total cpu time spent up to now is 28.9 secs total energy = -202.11827394 Ry Harris-Foulkes estimate = -202.11914358 Ry estimated scf accuracy < 0.00248403 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 5.6 total cpu time spent up to now is 36.2 secs total energy = -202.12316292 Ry Harris-Foulkes estimate = -202.12564002 Ry estimated scf accuracy < 0.02497814 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 2.8 total cpu time spent up to now is 40.4 secs total energy = -202.12336136 Ry Harris-Foulkes estimate = -202.12393096 Ry estimated scf accuracy < 0.00281139 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 2.2 total cpu time spent up to now is 44.2 secs total energy = -202.12371902 Ry Harris-Foulkes estimate = -202.12374120 Ry estimated scf accuracy < 0.00025453 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-07, avg # of iterations = 3.8 total cpu time spent up to now is 49.0 secs total energy = -202.12375453 Ry Harris-Foulkes estimate = -202.12377930 Ry estimated scf accuracy < 0.00023220 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 52.3 secs total energy = -202.12375470 Ry Harris-Foulkes estimate = -202.12376177 Ry estimated scf accuracy < 0.00004620 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.6 total cpu time spent up to now is 56.2 secs total energy = -202.12375996 Ry Harris-Foulkes estimate = -202.12376000 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.6 total cpu time spent up to now is 62.7 secs total energy = -202.12376054 Ry Harris-Foulkes estimate = -202.12376090 Ry estimated scf accuracy < 0.00000193 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.5 total cpu time spent up to now is 66.8 secs total energy = -202.12376072 Ry Harris-Foulkes estimate = -202.12376072 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.5 total cpu time spent up to now is 70.9 secs total energy = -202.12376073 Ry Harris-Foulkes estimate = -202.12376073 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 1.8 total cpu time spent up to now is 74.4 secs total energy = -202.12376073 Ry Harris-Foulkes estimate = -202.12376073 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 1.2 total cpu time spent up to now is 77.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4485 PWs) bands (ev): -3.4997 -3.4997 -1.0369 -1.0369 -0.7555 -0.7555 -0.1282 -0.1282 3.1463 3.1463 4.2881 4.2881 5.3225 5.3225 5.9413 5.9413 5.9770 5.9770 6.7188 6.7188 7.4850 7.4850 7.7068 7.7068 7.7674 7.7674 7.8383 7.8383 8.3189 8.3189 8.4987 8.4987 8.5337 8.5337 8.6107 8.6107 9.8116 9.8116 11.1202 11.1202 12.0116 12.0116 12.4282 12.4282 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1187 ( 4477 PWs) bands (ev): -3.3080 -3.3080 -1.8927 -1.8927 -0.1481 -0.1481 -0.0581 -0.0581 3.2853 3.2853 4.4397 4.4397 4.7043 4.7043 5.9348 5.9348 6.3221 6.3221 7.3332 7.3332 7.5170 7.5170 7.6429 7.6429 7.7754 7.7754 7.8022 7.8022 8.3966 8.3966 8.4809 8.4809 8.5137 8.5137 8.5986 8.5986 9.9657 9.9657 10.5330 10.5330 11.4061 11.4061 11.8550 11.8550 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2373 ( 4492 PWs) bands (ev): -2.7497 -2.7497 -2.7497 -2.7497 0.0462 0.0462 0.0462 0.0462 3.6947 3.6947 3.6947 3.6947 5.5507 5.5507 5.5507 5.5507 6.8586 6.8586 6.8586 6.8586 7.5767 7.5767 7.5767 7.5767 7.7999 7.7999 7.7999 7.7999 8.4562 8.4562 8.4562 8.4562 8.6014 8.6014 8.6014 8.6014 10.6088 10.6088 10.6088 10.6088 11.0215 11.0215 11.0215 11.0215 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1096-0.0000 ( 4482 PWs) bands (ev): -3.3315 -3.3315 -1.2805 -1.2805 -0.6913 -0.6913 -0.4072 -0.4072 3.7055 3.7055 4.0690 4.0690 4.3142 4.3142 6.5501 6.5501 6.6805 6.6805 7.0895 7.0895 7.4992 7.4992 7.7295 7.7295 7.7608 7.7608 7.8649 7.8649 8.4062 8.4062 8.4850 8.4850 8.5134 8.5134 8.5494 8.5494 10.0090 10.0090 11.3954 11.3954 11.7540 11.7540 12.2990 12.2990 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1096 0.1187 ( 4473 PWs) bands (ev): -3.1432 -3.1432 -1.8061 -1.8061 -0.7035 -0.7035 -0.1831 -0.1831 3.7407 3.7407 4.1008 4.1008 5.1720 5.1720 6.0076 6.0076 6.5911 6.5911 7.3008 7.3008 7.5482 7.5482 7.6596 7.6596 7.7638 7.7638 7.7890 7.7890 8.3511 8.3511 8.4765 8.4765 8.4980 8.4980 8.5536 8.5536 10.3620 10.3620 10.7278 10.7278 11.1067 11.1067 11.6678 11.6678 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1096-0.2373 ( 4490 PWs) bands (ev): -2.6000 -2.6000 -2.6000 -2.6000 -0.3963 -0.3963 -0.3963 -0.3963 4.1095 4.1095 4.1095 4.1095 5.9339 5.9339 5.9339 5.9339 6.6409 6.6409 6.6409 6.6409 7.5710 7.5710 7.5710 7.5710 7.7690 7.7690 7.7690 7.7690 8.3842 8.3842 8.3842 8.3842 8.4975 8.4975 8.4975 8.4975 10.0863 10.0863 10.0863 10.0863 11.9331 11.9331 11.9331 11.9331 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2193-0.0000 ( 4470 PWs) bands (ev): -2.8383 -2.8383 -2.0738 -2.0738 -0.5598 -0.5598 -0.4936 -0.4936 3.2663 3.2663 3.4504 3.4504 5.7704 5.7704 6.8836 6.8836 7.0247 7.0247 7.2205 7.2205 7.6298 7.6298 7.7246 7.7246 7.7791 7.7791 7.9800 7.9800 8.3485 8.3485 8.3947 8.3947 8.4794 8.4794 8.5045 8.5045 10.8319 10.8319 11.2186 11.2186 11.9291 11.9291 12.1302 12.1302 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2193 0.1187 ( 4472 PWs) bands (ev): -2.6654 -2.6654 -1.9889 -1.9889 -1.0774 -1.0774 -0.6426 -0.6426 3.7206 3.7206 4.2376 4.2376 5.7283 5.7283 6.7317 6.7317 6.9991 6.9991 7.3188 7.3188 7.5532 7.5532 7.7001 7.7001 7.7232 7.7232 7.8423 7.8423 8.0635 8.0635 8.2793 8.2793 8.4891 8.4891 8.5160 8.5160 10.2102 10.2102 10.5324 10.5324 11.7201 11.7201 12.3076 12.3076 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2193-0.2373 ( 4460 PWs) bands (ev): -2.2125 -2.2125 -2.2125 -2.2125 -1.1510 -1.1510 -1.1510 -1.1510 4.7580 4.7580 4.7580 4.7580 5.9716 5.9716 5.9716 5.9716 7.0120 7.0120 7.0120 7.0120 7.6004 7.6004 7.6004 7.6004 7.7295 7.7295 7.7295 7.7295 8.0962 8.0962 8.0962 8.0962 8.5142 8.5142 8.5142 8.5142 9.7260 9.7260 9.7260 9.7260 12.0553 12.0553 12.0553 12.0553 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4475 PWs) bands (ev): -3.2720 -3.2720 -0.8406 -0.8406 -0.5524 -0.5524 0.0597 0.0597 3.3928 3.3928 4.4817 4.4817 5.4102 5.4102 6.0382 6.0382 6.1703 6.1703 6.8113 6.8113 7.2701 7.2701 7.6899 7.6899 7.7262 7.7262 7.8133 7.8133 8.2878 8.2878 8.3550 8.3550 8.4535 8.4535 8.5779 8.5779 9.5578 9.5578 9.9952 9.9952 11.5655 11.5655 11.9742 11.9742 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1187 ( 4479 PWs) bands (ev): -3.0814 -3.0814 -1.6782 -1.6782 0.0348 0.0348 0.1275 0.1275 3.5172 3.5172 4.6472 4.6472 4.9046 4.9046 5.9779 5.9779 6.4278 6.4278 7.2287 7.2287 7.3408 7.3408 7.5786 7.5786 7.7648 7.7648 7.9433 7.9433 8.2148 8.2148 8.3085 8.3085 8.5504 8.5504 8.6451 8.6451 9.7401 9.7401 10.2527 10.2527 10.6220 10.6220 11.0982 11.0982 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2373 ( 4480 PWs) bands (ev): -2.5267 -2.5267 -2.5267 -2.5267 0.2265 0.2265 0.2265 0.2265 3.9085 3.9085 3.9093 3.9093 5.7331 5.7331 5.7374 5.7374 6.8287 6.8287 6.8349 6.8349 7.4762 7.4762 7.5458 7.5458 7.7294 7.7294 7.7769 7.7769 8.1702 8.1702 8.2231 8.2231 8.6812 8.6812 8.7127 8.7127 10.2280 10.2280 10.3200 10.3200 11.0030 11.0030 11.0672 11.0673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1096-0.0000 ( 4477 PWs) bands (ev): -3.1057 -3.1057 -1.0889 -1.0889 -0.4890 -0.4890 -0.1964 -0.1964 3.9270 3.9270 4.2573 4.2573 4.4986 4.4986 6.5936 6.5936 6.7255 6.7255 7.1619 7.1619 7.3257 7.3257 7.5583 7.5583 7.7229 7.7229 7.9319 7.9319 8.2967 8.2967 8.3980 8.3980 8.5211 8.5211 8.5505 8.5505 9.7390 9.7390 10.3013 10.3013 11.5870 11.5870 12.0288 12.0288 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1096 0.1187 ( 4473 PWs) bands (ev): -2.9186 -2.9186 -1.5974 -1.5974 -0.5005 -0.5005 0.0104 0.0104 3.9477 3.9477 4.3109 4.3109 5.3205 5.3205 6.1124 6.1124 6.6318 6.6318 7.2318 7.2318 7.4164 7.4164 7.5512 7.5512 7.7315 7.7315 7.9032 7.9032 8.2060 8.2060 8.3048 8.3048 8.4969 8.4969 8.6439 8.6439 10.0333 10.0333 10.4580 10.4580 10.9493 10.9493 11.0759 11.0759 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1096-0.2373 ( 4478 PWs) bands (ev): -2.3798 -2.3798 -2.3798 -2.3798 -0.2002 -0.2002 -0.2001 -0.2001 4.3024 4.3024 4.3028 4.3028 6.1026 6.1026 6.1044 6.1044 6.6032 6.6032 6.6061 6.6061 7.4934 7.4934 7.5314 7.5314 7.7680 7.7680 7.7698 7.7698 8.1592 8.1592 8.2244 8.2244 8.5514 8.5514 8.5866 8.5866 10.1262 10.1262 10.1390 10.1390 10.7026 10.7026 10.7512 10.7512 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2193-0.0000 ( 4476 PWs) bands (ev): -2.6185 -2.6185 -1.8662 -1.8662 -0.3578 -0.3578 -0.2858 -0.2858 3.4912 3.4912 3.6679 3.6679 5.8526 5.8526 6.8466 6.8466 7.0296 7.0296 7.2099 7.2099 7.5308 7.5308 7.5636 7.5636 7.7328 7.7328 7.9935 7.9935 8.2451 8.2451 8.3331 8.3331 8.5142 8.5142 8.6613 8.6613 10.3442 10.3442 11.1308 11.1308 11.2433 11.2433 11.5602 11.5602 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2193 0.1187 ( 4472 PWs) bands (ev): -2.4475 -2.4475 -1.7857 -1.7857 -0.8562 -0.8562 -0.4359 -0.4359 3.9311 3.9311 4.4280 4.4280 5.8085 5.8085 6.6943 6.6943 7.0389 7.0389 7.2744 7.2744 7.3545 7.3545 7.6121 7.6121 7.7727 7.7727 7.8813 7.8813 8.1394 8.1394 8.2473 8.2473 8.4677 8.4677 8.5448 8.5448 10.2190 10.2190 10.5135 10.5135 10.8324 10.8324 11.5325 11.5325 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2193-0.2373 ( 4474 PWs) bands (ev): -2.0033 -2.0033 -2.0032 -2.0032 -0.9313 -0.9313 -0.9312 -0.9312 4.9293 4.9293 4.9316 4.9316 6.0195 6.0195 6.0205 6.0205 7.0190 7.0190 7.0370 7.0370 7.4700 7.4700 7.4964 7.4964 7.6942 7.6942 7.7730 7.7730 8.1769 8.1769 8.2173 8.2173 8.5073 8.5073 8.5194 8.5194 9.7453 9.7453 9.7503 9.7503 11.1560 11.1560 11.2320 11.2320 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4453 PWs) bands (ev): -2.5987 -2.5987 -0.3039 -0.3039 0.0388 0.0388 0.5962 0.5962 4.1059 4.1059 4.9665 4.9665 5.5282 5.5282 5.8984 5.8984 6.2669 6.2669 6.6020 6.6020 7.0398 7.0398 7.2987 7.2987 7.3422 7.3422 7.6969 7.6969 8.0764 8.0764 8.1593 8.1593 8.2303 8.2303 8.4740 8.4740 8.8663 8.8663 9.8179 9.8179 9.9101 9.9101 10.5283 10.5283 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1187 ( 4475 PWs) bands (ev): -2.4118 -2.4118 -1.0574 -1.0574 0.5370 0.5370 0.6527 0.6527 4.1737 4.1737 5.2158 5.2158 5.4439 5.4439 5.7500 5.7500 6.2563 6.2563 6.5183 6.5183 6.7599 6.7599 7.2700 7.2700 7.6639 7.6639 7.9165 7.9165 8.0039 8.0039 8.0802 8.0802 8.4773 8.4773 8.6378 8.6378 8.9470 8.9470 9.5615 9.5615 10.2479 10.2479 10.7988 10.7988 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2373 ( 4458 PWs) bands (ev): -1.8714 -1.8714 -1.8713 -1.8713 0.7233 0.7233 0.7249 0.7249 4.4827 4.4827 4.5029 4.5029 5.9696 5.9696 5.9959 5.9959 6.6032 6.6032 6.6113 6.6113 6.7467 6.7467 6.7903 6.7903 7.6376 7.6376 7.6858 7.6858 7.8877 7.8877 7.8954 7.8954 8.6816 8.6816 8.6953 8.6953 9.2397 9.2397 9.2703 9.2703 10.7301 10.7301 10.8578 10.8578 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 0.9997 0.9997 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1096-0.0000 ( 4467 PWs) bands (ev): -2.4390 -2.4390 -0.5535 -0.5535 0.0978 0.0978 0.4043 0.4043 4.5495 4.5495 4.7595 4.7595 4.9485 4.9485 5.8909 5.8909 6.7238 6.7238 6.8052 6.8052 7.0970 7.0970 7.3148 7.3148 7.3840 7.3840 7.8168 7.8168 8.0232 8.0232 8.0953 8.0953 8.2613 8.2613 8.4927 8.4927 9.0225 9.0225 10.0279 10.0279 10.2758 10.2758 10.5663 10.5663 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1096 0.1187 ( 4466 PWs) bands (ev): -2.2564 -2.2564 -0.9976 -0.9976 0.0835 0.0835 0.5534 0.5534 4.5049 4.5049 4.8812 4.8812 5.5018 5.5018 6.1327 6.1327 6.3778 6.3778 6.6465 6.6465 6.9607 6.9607 7.2423 7.2423 7.4921 7.4921 7.8809 7.8809 7.9754 7.9754 8.0624 8.0624 8.4118 8.4118 8.6211 8.6211 9.0708 9.0708 9.7384 9.7384 10.3912 10.3912 10.4463 10.4463 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1096-0.2373 ( 4458 PWs) bands (ev): -1.7347 -1.7347 -1.7346 -1.7346 0.3547 0.3547 0.3555 0.3555 4.7699 4.7699 4.7867 4.7867 6.0855 6.0855 6.1106 6.1106 6.6167 6.6167 6.6424 6.6424 6.8657 6.8657 6.8927 6.8927 7.6088 7.6088 7.6563 7.6563 7.9291 7.9291 7.9457 7.9457 8.5888 8.5888 8.6049 8.6049 9.3642 9.3642 9.3743 9.3743 10.2065 10.2065 10.2911 10.2911 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2193-0.0000 ( 4480 PWs) bands (ev): -1.9741 -1.9741 -1.2676 -1.2676 0.2228 0.2228 0.3062 0.3062 4.1378 4.1378 4.2692 4.2692 5.9134 5.9134 6.2685 6.2685 6.5400 6.5400 6.8556 6.8556 7.2327 7.2327 7.3287 7.3287 7.4324 7.4324 7.7957 7.7957 8.0132 8.0132 8.0998 8.0998 8.4259 8.4259 8.4949 8.4949 9.5023 9.5023 10.0640 10.0640 10.4801 10.4801 10.5552 10.5552 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2193 0.1187 ( 4473 PWs) bands (ev): -1.8105 -1.8105 -1.2008 -1.2008 -0.2102 -0.2102 0.1576 0.1576 4.4902 4.4902 4.8838 4.8838 5.8267 5.8267 6.3180 6.3180 6.5874 6.5874 6.8666 6.8666 7.2123 7.2123 7.3271 7.3271 7.4786 7.4786 7.6908 7.6908 7.9767 7.9767 8.0330 8.0330 8.4410 8.4410 8.5181 8.5181 9.3976 9.3976 9.7891 9.7891 10.1680 10.1680 10.6073 10.6073 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2193-0.2373 ( 4466 PWs) bands (ev): -1.3970 -1.3970 -1.3970 -1.3970 -0.2894 -0.2894 -0.2893 -0.2893 5.2778 5.2778 5.2884 5.2884 5.8282 5.8282 5.8380 5.8380 6.9223 6.9223 6.9751 6.9751 7.1528 7.1528 7.2113 7.2113 7.6713 7.6713 7.6975 7.6975 7.8336 7.8336 7.8620 7.8620 8.5255 8.5255 8.5292 8.5292 9.3683 9.3683 9.3734 9.3734 10.0282 10.0282 10.0832 10.0832 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4441 PWs) bands (ev): -1.5283 -1.5283 0.2329 0.2329 0.9172 0.9172 1.3274 1.3274 3.9748 3.9748 5.1837 5.1837 5.3969 5.3969 5.5713 5.5713 5.8203 5.8203 5.9983 5.9983 6.6660 6.6660 6.9505 6.9505 7.2723 7.2723 7.4303 7.4303 7.8590 7.8590 7.9714 7.9714 8.1715 8.1715 8.5216 8.5216 8.8550 8.8550 9.2418 9.2418 9.9435 9.9435 10.1342 10.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1187 ( 4447 PWs) bands (ev): -1.3539 -1.3539 -0.1906 -0.1906 1.0863 1.0863 1.3307 1.3307 4.0870 4.0870 4.8212 4.8212 5.1611 5.1611 5.9145 5.9145 6.0289 6.0289 6.2907 6.2907 6.4488 6.4488 6.9647 6.9647 7.1891 7.1891 7.7748 7.7748 7.8366 7.8366 7.9435 7.9435 8.0918 8.0918 8.5434 8.5434 8.8805 8.8805 9.1468 9.1468 9.8269 9.8269 10.2810 10.2810 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2373 ( 4454 PWs) bands (ev): -0.8631 -0.8631 -0.8623 -0.8623 1.2662 1.2662 1.2770 1.2770 4.2247 4.2247 4.3453 4.3453 5.4094 5.4094 5.6263 5.6263 6.3151 6.3151 6.5430 6.5430 6.7495 6.7495 6.8974 6.8974 7.3979 7.3979 7.4028 7.4028 7.8151 7.8151 7.8255 7.8255 8.4758 8.4758 8.4807 8.4807 9.0409 9.0409 9.0454 9.0454 9.6109 9.6109 9.6631 9.6631 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1096-0.0000 ( 4443 PWs) bands (ev): -1.3873 -1.3873 0.0719 0.0719 0.9538 0.9538 1.1990 1.1990 4.1316 4.1316 4.9542 4.9542 5.1592 5.1592 5.5601 5.5601 5.9010 5.9010 6.2816 6.2816 6.6877 6.6877 6.8795 6.8795 7.0441 7.0441 7.2863 7.2863 7.9189 7.9189 8.0121 8.0121 8.1945 8.1945 8.5116 8.5116 8.9814 8.9814 9.2451 9.2451 9.9228 9.9228 10.4580 10.4580 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1096 0.1187 ( 4455 PWs) bands (ev): -1.2190 -1.2190 -0.1808 -0.1808 0.9023 0.9023 1.2214 1.2214 4.0896 4.0896 4.7737 4.7737 5.2940 5.2940 5.5200 5.5200 5.9472 5.9472 6.4914 6.4914 6.7573 6.7573 6.9220 6.9220 7.0015 7.0015 7.6966 7.6966 7.8991 7.8991 8.0850 8.0850 8.1311 8.1311 8.5416 8.5416 8.9433 8.9433 9.2145 9.2145 9.8889 9.8889 10.3211 10.3211 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1096-0.2373 ( 4466 PWs) bands (ev): -0.7552 -0.7552 -0.7543 -0.7543 1.0625 1.0625 1.0697 1.0697 4.2236 4.2236 4.2849 4.2849 5.4778 5.4778 5.5257 5.5257 6.3486 6.3486 6.3942 6.3942 6.7880 6.7880 6.9081 6.9081 7.5449 7.5449 7.5951 7.5951 7.8464 7.8464 7.8514 7.8514 8.5121 8.5121 8.5141 8.5141 9.0333 9.0333 9.0511 9.0511 9.7871 9.7871 9.8287 9.8287 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2193-0.0000 ( 4474 PWs) bands (ev): -0.9870 -0.9870 -0.4199 -0.4199 1.0251 1.0251 1.0818 1.0818 4.4461 4.4461 4.6582 4.6582 5.1928 5.1928 5.4121 5.4121 5.7395 5.7395 5.8575 5.8575 6.6071 6.6071 6.7189 6.7189 7.3739 7.3739 7.5654 7.5654 7.9386 7.9386 8.0889 8.0889 8.2974 8.2974 8.4461 8.4461 9.2592 9.2592 9.3213 9.3213 9.9600 9.9600 10.2772 10.2772 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2193 0.1187 ( 4456 PWs) bands (ev): -0.8447 -0.8447 -0.3777 -0.3777 0.7538 0.7538 0.9701 0.9701 4.2448 4.2448 4.6708 4.6708 5.0930 5.0930 5.4641 5.4641 5.8391 5.8391 6.3967 6.3967 6.7572 6.7572 6.8344 6.8344 7.3343 7.3343 7.5252 7.5252 7.9887 7.9887 8.1045 8.1045 8.4023 8.4023 8.5303 8.5303 9.1139 9.1139 9.2387 9.2387 10.1627 10.1627 10.3357 10.3357 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 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2193-0.2373 ( 4474 PWs) bands (ev): -0.5154 -0.5154 -0.5149 -0.5149 0.6702 0.6702 0.6724 0.6724 4.4305 4.4305 4.4389 4.4389 5.0279 5.0279 5.0458 5.0458 6.5934 6.5934 6.5949 6.5949 6.8487 6.8487 6.9064 6.9064 7.6261 7.6261 7.6404 7.6404 7.9651 7.9651 7.9654 7.9654 8.5956 8.5956 8.6028 8.6028 8.9977 8.9977 9.0110 9.0110 10.2583 10.2583 10.2598 10.2598 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4454 PWs) bands (ev): -0.2821 -0.2821 -0.2821 -0.2821 1.6228 1.6228 1.6228 1.6228 4.0365 4.0365 4.0365 4.0365 5.0316 5.0316 5.0316 5.0316 6.4071 6.4071 6.4071 6.4071 6.8376 6.8376 6.8376 6.8376 6.8831 6.8831 6.8831 6.8831 7.8683 7.8683 7.8683 7.8683 8.4544 8.4544 8.4544 8.4544 9.0186 9.0186 9.0186 9.0186 10.1739 10.1739 10.1739 10.1739 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1187 ( 4434 PWs) bands (ev): -0.1877 -0.1877 -0.1843 -0.1843 1.4263 1.4263 1.4454 1.4454 3.7847 3.7847 3.8549 3.8549 5.3510 5.3510 5.4380 5.4380 6.2913 6.2913 6.4803 6.4803 6.7333 6.7333 6.7629 6.7629 7.2699 7.2699 7.2877 7.2877 7.7502 7.7502 7.7924 7.7924 8.3054 8.3054 8.3240 8.3240 9.0053 9.0053 9.0078 9.0078 9.8012 9.8012 9.8062 9.8062 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2373 ( 4440 PWs) bands (ev): -0.0685 -0.0685 -0.0637 -0.0637 1.2126 1.2126 1.2367 1.2367 3.6582 3.6582 3.7551 3.7551 5.6383 5.6383 5.7256 5.7256 6.2070 6.2070 6.3117 6.3117 6.6711 6.6711 6.7445 6.7445 7.5730 7.5730 7.5759 7.5759 7.9521 7.9521 7.9672 7.9672 8.2258 8.2258 8.2522 8.2522 8.9589 8.9589 8.9824 8.9824 9.3794 9.3794 9.4285 9.4285 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1096 0.0000 ( 4426 PWs) bands (ev): -0.2166 -0.2166 -0.2130 -0.2130 1.5496 1.5496 1.5508 1.5508 4.1044 4.1044 4.1512 4.1512 4.7495 4.7495 4.7506 4.7506 6.3312 6.3312 6.3522 6.3522 6.5711 6.5711 6.6086 6.6086 7.2262 7.2262 7.2957 7.2957 7.8156 7.8156 7.8323 7.8323 8.4461 8.4461 8.4684 8.4684 9.0355 9.0355 9.0498 9.0498 10.0158 10.0158 10.0651 10.0651 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1096 0.1187 ( 4442 PWs) bands (ev): -0.1384 -0.1384 -0.1153 -0.1153 1.3697 1.3697 1.4853 1.4853 3.5944 3.5944 3.9702 3.9702 4.8972 4.8972 5.0823 5.0823 6.2269 6.2269 6.3536 6.3536 6.9158 6.9158 7.0033 7.0033 7.1627 7.1627 7.4203 7.4203 7.8414 7.8414 7.9171 7.9171 8.3000 8.3000 8.4887 8.4887 8.9976 8.9976 9.0507 9.0507 9.8916 9.8916 10.1769 10.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1096-0.2373 ( 4452 PWs) bands (ev): -0.0227 -0.0227 -0.0185 -0.0185 1.2631 1.2631 1.2840 1.2840 3.5605 3.5605 3.6266 3.6266 5.0187 5.0187 5.0219 5.0219 6.3729 6.3729 6.5337 6.5337 6.8276 6.8276 6.8603 6.8603 7.6995 7.6995 7.7725 7.7725 8.0117 8.0117 8.0156 8.0156 8.2815 8.2815 8.3047 8.3047 8.9830 8.9830 9.0010 9.0010 9.8518 9.8518 9.8628 9.8628 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2193 0.0000 ( 4454 PWs) bands (ev): -0.0909 -0.0909 -0.0846 -0.0846 1.4059 1.4059 1.4076 1.4076 4.2664 4.2664 4.3470 4.3470 4.4245 4.4245 4.4311 4.4311 6.1667 6.1667 6.2268 6.2268 6.5146 6.5146 6.5437 6.5437 6.9613 6.9613 7.1225 7.1225 8.0082 8.0082 8.0251 8.0251 8.4018 8.4018 8.4125 8.4125 9.1205 9.1205 9.1393 9.1393 9.9088 9.9088 9.9639 9.9639 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2193 0.1187 ( 4442 PWs) bands (ev): -0.0271 -0.0271 -0.0091 -0.0091 1.3467 1.3467 1.4206 1.4206 3.7206 3.7206 4.0056 4.0056 4.2655 4.2655 4.3713 4.3713 6.4627 6.4627 6.5456 6.5456 6.8287 6.8287 6.9713 6.9713 7.0488 7.0488 7.1962 7.1962 8.0590 8.0590 8.0631 8.0631 8.4566 8.4566 8.6176 8.6176 9.0765 9.0765 9.1310 9.1310 10.1484 10.1484 10.2751 10.2751 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2193-0.2373 ( 4444 PWs) bands (ev): 0.0601 0.0601 0.0619 0.0619 1.3386 1.3386 1.3475 1.3475 3.5958 3.5958 3.6187 3.6187 4.1354 4.1354 4.1398 4.1398 6.6341 6.6341 6.7103 6.7103 6.8920 6.8920 6.9205 6.9205 7.7005 7.7005 7.7221 7.7221 8.0447 8.0447 8.0461 8.0461 8.7084 8.7084 8.7365 8.7365 9.0134 9.0134 9.0298 9.0298 10.6561 10.6561 10.6918 10.6918 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 0.9982 0.9982 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7942 ev ! total energy = -202.12376072 Ry Harris-Foulkes estimate = -202.12376073 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.20227046 Ry hartree contribution = 34.58743745 Ry xc contribution = -110.74591660 Ry ewald contribution = -117.76300515 Ry smearing contrib. (-TS) = -0.00000597 Ry convergence has been achieved in 16 iterations Writing output data file FeSb2.save init_run : 1.82s CPU 1.92s WALL ( 1 calls) electrons : 72.66s CPU 73.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 59.70s CPU 60.85s WALL ( 16 calls) sum_band : 11.43s CPU 11.57s WALL ( 16 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.03s CPU 0.04s WALL ( 17 calls) newd : 1.48s CPU 1.49s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 1485 calls) cegterg : 54.14s CPU 55.01s WALL ( 720 calls) Called by sum_band: sum_band:bec : 4.55s CPU 4.46s WALL ( 720 calls) addusdens : 0.68s CPU 0.67s WALL ( 16 calls) Called by *egterg: h_psi : 34.86s CPU 35.55s WALL ( 2862 calls) s_psi : 3.49s CPU 3.60s WALL ( 2862 calls) g_psi : 0.12s CPU 0.09s WALL ( 2097 calls) cdiaghg : 12.35s CPU 12.10s WALL ( 2817 calls) cegterg:over : 1.62s CPU 1.66s WALL ( 2097 calls) cegterg:upda : 1.30s CPU 1.41s WALL ( 2097 calls) cegterg:last : 0.64s CPU 0.73s WALL ( 831 calls) cdiaghg:chol : 0.68s CPU 0.75s WALL ( 2817 calls) cdiaghg:inve : 0.28s CPU 0.33s WALL ( 2817 calls) cdiaghg:para : 0.75s CPU 0.76s WALL ( 5634 calls) Called by h_psi: h_psi:vloc : 27.03s CPU 27.77s WALL ( 2862 calls) h_psi:vnl : 7.72s CPU 7.67s WALL ( 2862 calls) add_vuspsi : 4.30s CPU 4.20s WALL ( 2862 calls) General routines calbec : 4.48s CPU 4.51s WALL ( 3582 calls) fft : 0.09s CPU 0.10s WALL ( 511 calls) ffts : 0.01s CPU 0.02s WALL ( 132 calls) fftw : 29.98s CPU 30.93s WALL ( 419700 calls) interpolate : 0.04s CPU 0.05s WALL ( 132 calls) Parallel routines fft_scatter : 12.04s CPU 12.31s WALL ( 420343 calls) PWSCF : 1m18.19s CPU 1m21.05s WALL This run was terminated on: 18:17: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=