Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:39 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 65 41 11 2394 1188 182 Max 66 42 12 2401 1210 187 Sum 2373 1489 431 86315 43193 6667 bravais-lattice index = 14 lattice parameter (alat) = 9.7321 a.u. unit-cell volume = 905.4568 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.732089 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.104528 celldm(5)= -0.104528 celldm(6)= -0.104528 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.104528 0.994522 0.000000 ) a(3) = ( -0.104528 -0.116091 0.987723 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.105104 0.118181 ) b(2) = ( 0.000000 1.005508 0.118181 ) b(3) = ( 0.000000 0.000000 1.012430 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2024859), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4049718), wk = 0.0160000 k( 4) = ( 0.0000000 0.2011017 0.0236362), wk = 0.0160000 k( 5) = ( 0.0000000 0.2011017 0.2261221), wk = 0.0160000 k( 6) = ( 0.0000000 0.2011017 0.4286080), wk = 0.0160000 k( 7) = ( 0.0000000 0.2011017 -0.3813356), wk = 0.0160000 k( 8) = ( 0.0000000 0.2011017 -0.1788497), wk = 0.0160000 k( 9) = ( 0.0000000 0.4022033 0.0472724), wk = 0.0160000 k( 10) = ( 0.0000000 0.4022033 0.2497583), wk = 0.0160000 k( 11) = ( 0.0000000 0.4022033 0.4522442), wk = 0.0160000 k( 12) = ( 0.0000000 0.4022033 -0.3576994), wk = 0.0160000 k( 13) = ( 0.0000000 0.4022033 -0.1552135), wk = 0.0160000 k( 14) = ( 0.2000000 0.0210208 0.0236362), wk = 0.0160000 k( 15) = ( 0.2000000 0.0210208 0.2261221), wk = 0.0160000 k( 16) = ( 0.2000000 0.0210208 0.4286080), wk = 0.0160000 k( 17) = ( 0.2000000 0.0210208 -0.3813356), wk = 0.0160000 k( 18) = ( 0.2000000 0.0210208 -0.1788497), wk = 0.0160000 k( 19) = ( 0.2000000 0.2221225 0.0472724), wk = 0.0160000 k( 20) = ( 0.2000000 0.2221225 0.2497583), wk = 0.0160000 k( 21) = ( 0.2000000 0.2221225 0.4522442), wk = 0.0160000 k( 22) = ( 0.2000000 0.2221225 -0.3576994), wk = 0.0160000 k( 23) = ( 0.2000000 0.2221225 -0.1552135), wk = 0.0160000 k( 24) = ( 0.2000000 0.4232242 0.0709086), wk = 0.0160000 k( 25) = ( 0.2000000 0.4232242 0.2733945), wk = 0.0160000 k( 26) = ( 0.2000000 0.4232242 0.4758804), wk = 0.0160000 k( 27) = ( 0.2000000 0.4232242 -0.3340632), wk = 0.0160000 k( 28) = ( 0.2000000 0.4232242 -0.1315773), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3811825 -0.0236362), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3811825 0.1788497), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3811825 0.3813356), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3811825 -0.4286080), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3811825 -0.2261221), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1800808 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1800808 0.2024859), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1800808 0.4049718), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1800808 -0.4049718), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1800808 -0.2024859), wk = 0.0160000 k( 39) = ( 0.4000000 0.0420417 0.0472724), wk = 0.0160000 k( 40) = ( 0.4000000 0.0420417 0.2497583), wk = 0.0160000 k( 41) = ( 0.4000000 0.0420417 0.4522442), wk = 0.0160000 k( 42) = ( 0.4000000 0.0420417 -0.3576994), wk = 0.0160000 k( 43) = ( 0.4000000 0.0420417 -0.1552135), wk = 0.0160000 k( 44) = ( 0.4000000 0.2431434 0.0709086), wk = 0.0160000 k( 45) = ( 0.4000000 0.2431434 0.2733945), wk = 0.0160000 k( 46) = ( 0.4000000 0.2431434 0.4758804), wk = 0.0160000 k( 47) = ( 0.4000000 0.2431434 -0.3340632), wk = 0.0160000 k( 48) = ( 0.4000000 0.2431434 -0.1315773), wk = 0.0160000 k( 49) = ( 0.4000000 0.4442450 0.0945448), wk = 0.0160000 k( 50) = ( 0.4000000 0.4442450 0.2970307), wk = 0.0160000 k( 51) = ( 0.4000000 0.4442450 0.4995166), wk = 0.0160000 k( 52) = ( 0.4000000 0.4442450 -0.3104270), wk = 0.0160000 k( 53) = ( 0.4000000 0.4442450 -0.1079411), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3601616 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3601616 0.2024859), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3601616 0.4049718), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3601616 -0.4049718), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3601616 -0.2024859), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1590600 0.0236362), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1590600 0.2261221), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1590600 0.4286080), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1590600 -0.3813356), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1590600 -0.1788497), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 86315 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 43193 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 314, 72) NL pseudopotentials 0.36 Mb ( 157, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2398) G-vector shells 0.01 Mb ( 1857) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 314, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.33 Mb ( 152, 2, 72) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99743, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 56.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -428.32466198 Ry Harris-Foulkes estimate = -429.33327002 Ry estimated scf accuracy < 1.31516462 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 27.9 secs total energy = -428.59674288 Ry Harris-Foulkes estimate = -429.42880970 Ry estimated scf accuracy < 1.78495579 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.2 secs total energy = -428.95765196 Ry Harris-Foulkes estimate = -428.95978819 Ry estimated scf accuracy < 0.00772738 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.2 total cpu time spent up to now is 53.9 secs total energy = -428.96016085 Ry Harris-Foulkes estimate = -428.96027761 Ry estimated scf accuracy < 0.00024920 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -428.96020695 Ry Harris-Foulkes estimate = -428.96020579 Ry estimated scf accuracy < 0.00001476 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 73.9 secs total energy = -428.96021037 Ry Harris-Foulkes estimate = -428.96020921 Ry estimated scf accuracy < 0.00000144 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.1 total cpu time spent up to now is 85.0 secs total energy = -428.96021253 Ry Harris-Foulkes estimate = -428.96021195 Ry estimated scf accuracy < 0.00000211 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.3 secs total energy = -428.96020833 Ry Harris-Foulkes estimate = -428.96021301 Ry estimated scf accuracy < 0.00000103 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 2.1 total cpu time spent up to now is 105.7 secs total energy = -428.96020446 Ry Harris-Foulkes estimate = -428.96021001 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 118.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5435 PWs) bands (ev): -20.4305 -20.4305 -19.7504 -19.7504 -19.7346 -19.7346 -19.6553 -19.6553 -19.3345 -19.3345 -19.3344 -19.3344 -7.4918 -7.4918 -7.3914 -7.3914 -6.7522 -6.7522 -5.2526 -5.2526 -5.2389 -5.2389 -5.2221 -5.2221 -3.0981 -3.0981 -2.9392 -2.9392 -2.7914 -2.7914 -1.4871 -1.4871 -1.4802 -1.4802 -0.9620 -0.9620 -0.9268 -0.9268 -0.9161 -0.9161 -0.8956 -0.8956 -0.7797 -0.7797 -0.7593 -0.7593 -0.4360 -0.4360 -0.1754 -0.1754 -0.1559 -0.1559 -0.0448 -0.0448 -0.0326 -0.0326 -0.0198 -0.0198 0.4774 0.4774 4.6724 4.6724 7.4764 7.4764 8.9636 8.9636 9.5142 9.5142 9.9615 9.9615 11.0382 11.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.2025 ( 5397 PWs) bands (ev): -20.4050 -20.4050 -19.7677 -19.7677 -19.7245 -19.7245 -19.6727 -19.6727 -19.3523 -19.3523 -19.3219 -19.3219 -7.4754 -7.4754 -7.3936 -7.3936 -6.7042 -6.7042 -5.2631 -5.2631 -5.2487 -5.2487 -5.2331 -5.2331 -3.1448 -3.1448 -2.9606 -2.9606 -2.8047 -2.8047 -1.4385 -1.4385 -1.4360 -1.4360 -1.2435 -1.2435 -1.0396 -1.0396 -0.9688 -0.9688 -0.8958 -0.8958 -0.7767 -0.7767 -0.5808 -0.5808 -0.5237 -0.5237 -0.2872 -0.2872 -0.1858 -0.1858 -0.0490 -0.0490 -0.0060 -0.0060 0.4126 0.4126 0.6306 0.6306 4.4724 4.4724 7.5715 7.5715 9.0444 9.0444 9.5906 9.5906 9.7697 9.7697 10.6067 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.4050 ( 5393 PWs) bands (ev): -20.3574 -20.3574 -19.8231 -19.8231 -19.6978 -19.6978 -19.6824 -19.6824 -19.3853 -19.3853 -19.3052 -19.3052 -7.4518 -7.4518 -7.3966 -7.3966 -6.6146 -6.6146 -5.3085 -5.3085 -5.2531 -5.2531 -5.2424 -5.2424 -3.2746 -3.2746 -2.9592 -2.9592 -2.8010 -2.8010 -1.5293 -1.5293 -1.3825 -1.3825 -1.3124 -1.3124 -1.2129 -1.2129 -1.1154 -1.1154 -0.8267 -0.8267 -0.6719 -0.6719 -0.5120 -0.5120 -0.4606 -0.4606 -0.4189 -0.4189 -0.1743 -0.1743 0.0055 0.0055 0.0342 0.0342 0.2718 0.2718 1.3065 1.3065 4.0805 4.0805 7.7317 7.7317 9.2057 9.2057 9.5398 9.5398 9.8498 9.8498 10.1408 10.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2011 0.0236 ( 5397 PWs) bands (ev): -20.4050 -20.4050 -19.7677 -19.7677 -19.7245 -19.7245 -19.6727 -19.6727 -19.3523 -19.3523 -19.3219 -19.3219 -7.4754 -7.4754 -7.3936 -7.3936 -6.7042 -6.7042 -5.2631 -5.2631 -5.2487 -5.2487 -5.2331 -5.2331 -3.1448 -3.1448 -2.9606 -2.9606 -2.8047 -2.8047 -1.4385 -1.4385 -1.4360 -1.4360 -1.2435 -1.2435 -1.0396 -1.0396 -0.9688 -0.9688 -0.8958 -0.8958 -0.7767 -0.7767 -0.5808 -0.5808 -0.5237 -0.5237 -0.2872 -0.2872 -0.1858 -0.1858 -0.0490 -0.0490 -0.0060 -0.0060 0.4126 0.4126 0.6306 0.6306 4.4724 4.4724 7.5715 7.5715 9.0444 9.0444 9.5906 9.5906 9.7697 9.7697 10.6067 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2011 0.2261 ( 5392 PWs) bands (ev): -20.3787 -20.3787 -19.7645 -19.7645 -19.7394 -19.7394 -19.6873 -19.6873 -19.3491 -19.3491 -19.3294 -19.3294 -7.4672 -7.4672 -7.3972 -7.3972 -6.6554 -6.6554 -5.2857 -5.2857 -5.2415 -5.2415 -5.2118 -5.2118 -3.1580 -3.1580 -3.0015 -3.0015 -2.8825 -2.8825 -1.4797 -1.4797 -1.3945 -1.3945 -1.3209 -1.3209 -1.1866 -1.1866 -1.0473 -1.0473 -0.7513 -0.7513 -0.6988 -0.6988 -0.5858 -0.5858 -0.5372 -0.5372 -0.2749 -0.2749 -0.1521 -0.1521 -0.1128 -0.1128 0.0307 0.0307 0.3838 0.3838 0.9107 0.9107 4.4697 4.4697 7.6202 7.6202 8.7472 8.7472 9.3657 9.3657 9.7402 9.7402 10.5079 10.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2011 0.4286 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7243 -19.7243 -19.6832 -19.6832 -19.3875 -19.3875 -19.3171 -19.3171 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4151 -1.4151 -1.2408 -1.2408 -1.1244 -1.1244 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0693 0.0693 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5920 8.5920 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2011-0.3813 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8068 -19.8068 -19.7208 -19.7208 -19.6765 -19.6765 -19.4006 -19.4006 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8447 -2.8447 -1.8538 -1.8538 -1.4431 -1.4431 -1.2009 -1.2009 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2011-0.1788 ( 5382 PWs) bands (ev): -20.3830 -20.3830 -19.7639 -19.7639 -19.7235 -19.7235 -19.6876 -19.6876 -19.3692 -19.3692 -19.3215 -19.3215 -7.4618 -7.4618 -7.3987 -7.3987 -6.6665 -6.6665 -5.2770 -5.2770 -5.2532 -5.2532 -5.2297 -5.2297 -3.1758 -3.1758 -2.9494 -2.9494 -2.8235 -2.8235 -1.6405 -1.6405 -1.3723 -1.3723 -1.3492 -1.3492 -1.0483 -1.0483 -1.0384 -1.0384 -0.7907 -0.7907 -0.6238 -0.6238 -0.5462 -0.5462 -0.4923 -0.4923 -0.3899 -0.3899 -0.2093 -0.2093 -0.0936 -0.0936 0.0566 0.0566 0.3186 0.3186 0.9787 0.9787 4.2997 4.2997 7.5625 7.5625 9.2421 9.2421 9.4278 9.4278 9.9713 9.9713 10.3703 10.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4022 0.0473 ( 5393 PWs) bands (ev): -20.3574 -20.3574 -19.8232 -19.8232 -19.6978 -19.6978 -19.6824 -19.6824 -19.3854 -19.3854 -19.3052 -19.3052 -7.4518 -7.4518 -7.3966 -7.3966 -6.6146 -6.6146 -5.3085 -5.3085 -5.2531 -5.2531 -5.2424 -5.2424 -3.2746 -3.2746 -2.9592 -2.9592 -2.8010 -2.8010 -1.5293 -1.5293 -1.3825 -1.3825 -1.3124 -1.3124 -1.2129 -1.2129 -1.1154 -1.1154 -0.8267 -0.8267 -0.6719 -0.6719 -0.5120 -0.5120 -0.4606 -0.4606 -0.4189 -0.4189 -0.1743 -0.1743 0.0055 0.0055 0.0342 0.0342 0.2718 0.2718 1.3065 1.3065 4.0805 4.0805 7.7317 7.7317 9.2057 9.2057 9.5398 9.5398 9.8498 9.8498 10.1408 10.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4022 0.2498 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7242 -19.7242 -19.6832 -19.6832 -19.3875 -19.3875 -19.3171 -19.3171 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4151 -1.4151 -1.2408 -1.2408 -1.1243 -1.1243 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0694 0.0694 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5920 8.5920 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4022 0.4522 ( 5399 PWs) bands (ev): -20.2956 -20.2956 -19.7935 -19.7935 -19.7695 -19.7695 -19.6578 -19.6578 -19.4241 -19.4241 -19.3229 -19.3229 -7.4404 -7.4404 -7.4185 -7.4185 -6.5368 -6.5368 -5.2844 -5.2844 -5.2299 -5.2299 -5.1610 -5.1610 -3.2503 -3.2503 -3.1027 -3.1027 -2.9023 -2.9023 -2.1993 -2.1993 -1.3369 -1.3369 -1.1595 -1.1595 -1.0287 -1.0287 -1.0032 -1.0032 -0.8339 -0.8339 -0.5895 -0.5895 -0.4811 -0.4811 -0.4689 -0.4689 -0.2571 -0.2571 -0.2181 -0.2181 -0.1843 -0.1843 0.0773 0.0773 0.1902 0.1902 1.6092 1.6092 4.4194 4.4194 7.4039 7.4039 8.1286 8.1286 9.3757 9.3757 9.9209 9.9209 10.7631 10.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4022-0.3577 ( 5392 PWs) bands (ev): -20.2979 -20.2979 -19.7935 -19.7935 -19.7666 -19.7666 -19.6496 -19.6496 -19.4360 -19.4360 -19.3199 -19.3199 -7.4386 -7.4386 -7.4189 -7.4189 -6.5408 -6.5408 -5.2787 -5.2787 -5.2347 -5.2347 -5.1713 -5.1713 -3.2597 -3.2597 -3.1199 -3.1199 -2.8144 -2.8144 -2.2478 -2.2478 -1.3666 -1.3666 -1.0740 -1.0740 -1.0572 -1.0572 -0.9172 -0.9172 -0.9028 -0.9028 -0.6418 -0.6418 -0.4940 -0.4940 -0.4697 -0.4697 -0.2402 -0.2402 -0.2192 -0.2192 -0.1072 -0.1072 0.0150 0.0150 0.1679 0.1679 1.6490 1.6490 4.3328 4.3328 7.3943 7.3943 8.2179 8.2179 9.4878 9.4878 9.9504 9.9504 10.7567 10.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4022-0.1552 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8068 -19.8068 -19.7208 -19.7208 -19.6765 -19.6765 -19.4007 -19.4007 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8447 -2.8447 -1.8538 -1.8538 -1.4431 -1.4431 -1.2010 -1.2010 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0210 0.0236 ( 5397 PWs) bands (ev): -20.4050 -20.4050 -19.7677 -19.7677 -19.7246 -19.7246 -19.6727 -19.6727 -19.3524 -19.3524 -19.3219 -19.3219 -7.4754 -7.4754 -7.3936 -7.3936 -6.7042 -6.7042 -5.2631 -5.2631 -5.2487 -5.2487 -5.2331 -5.2331 -3.1448 -3.1448 -2.9606 -2.9606 -2.8047 -2.8047 -1.4385 -1.4385 -1.4360 -1.4360 -1.2435 -1.2435 -1.0395 -1.0395 -0.9688 -0.9688 -0.8958 -0.8958 -0.7767 -0.7767 -0.5808 -0.5808 -0.5237 -0.5237 -0.2872 -0.2872 -0.1858 -0.1858 -0.0490 -0.0490 -0.0060 -0.0060 0.4126 0.4126 0.6306 0.6306 4.4724 4.4724 7.5715 7.5715 9.0444 9.0444 9.5906 9.5906 9.7697 9.7697 10.6067 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0210 0.2261 ( 5392 PWs) bands (ev): -20.3787 -20.3787 -19.7645 -19.7645 -19.7395 -19.7395 -19.6872 -19.6872 -19.3491 -19.3491 -19.3294 -19.3294 -7.4672 -7.4672 -7.3972 -7.3972 -6.6554 -6.6554 -5.2857 -5.2857 -5.2415 -5.2415 -5.2118 -5.2118 -3.1580 -3.1580 -3.0015 -3.0015 -2.8825 -2.8825 -1.4797 -1.4797 -1.3945 -1.3945 -1.3209 -1.3209 -1.1866 -1.1866 -1.0473 -1.0473 -0.7513 -0.7513 -0.6988 -0.6988 -0.5858 -0.5858 -0.5372 -0.5372 -0.2749 -0.2749 -0.1521 -0.1521 -0.1128 -0.1128 0.0307 0.0307 0.3838 0.3838 0.9107 0.9107 4.4697 4.4697 7.6202 7.6202 8.7472 8.7472 9.3657 9.3657 9.7402 9.7402 10.5079 10.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0210 0.4286 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7243 -19.7243 -19.6832 -19.6832 -19.3875 -19.3875 -19.3171 -19.3171 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4152 -1.4152 -1.2408 -1.2408 -1.1244 -1.1244 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0693 0.0693 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5920 8.5920 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0210-0.3813 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8067 -19.8067 -19.7208 -19.7208 -19.6765 -19.6765 -19.4006 -19.4006 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8447 -2.8447 -1.8538 -1.8538 -1.4431 -1.4431 -1.2009 -1.2009 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0210-0.1788 ( 5382 PWs) bands (ev): -20.3830 -20.3830 -19.7639 -19.7639 -19.7235 -19.7235 -19.6876 -19.6876 -19.3692 -19.3692 -19.3215 -19.3215 -7.4618 -7.4618 -7.3987 -7.3987 -6.6665 -6.6665 -5.2770 -5.2770 -5.2532 -5.2532 -5.2297 -5.2297 -3.1758 -3.1758 -2.9494 -2.9494 -2.8234 -2.8234 -1.6405 -1.6405 -1.3723 -1.3723 -1.3492 -1.3492 -1.0483 -1.0483 -1.0384 -1.0384 -0.7907 -0.7907 -0.6238 -0.6238 -0.5462 -0.5462 -0.4923 -0.4923 -0.3899 -0.3899 -0.2093 -0.2093 -0.0937 -0.0937 0.0566 0.0566 0.3186 0.3186 0.9787 0.9787 4.2997 4.2997 7.5625 7.5625 9.2420 9.2420 9.4278 9.4278 9.9713 9.9713 10.3703 10.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2221 0.0473 ( 5392 PWs) bands (ev): -20.3787 -20.3787 -19.7645 -19.7645 -19.7395 -19.7395 -19.6872 -19.6872 -19.3491 -19.3491 -19.3294 -19.3294 -7.4672 -7.4672 -7.3972 -7.3972 -6.6554 -6.6554 -5.2857 -5.2857 -5.2415 -5.2415 -5.2118 -5.2118 -3.1580 -3.1580 -3.0015 -3.0015 -2.8825 -2.8825 -1.4797 -1.4797 -1.3945 -1.3945 -1.3209 -1.3209 -1.1866 -1.1866 -1.0473 -1.0473 -0.7513 -0.7513 -0.6988 -0.6988 -0.5858 -0.5858 -0.5373 -0.5373 -0.2749 -0.2749 -0.1522 -0.1522 -0.1128 -0.1128 0.0307 0.0307 0.3838 0.3838 0.9107 0.9107 4.4697 4.4697 7.6202 7.6202 8.7472 8.7472 9.3657 9.3657 9.7402 9.7402 10.5079 10.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2221 0.2498 ( 5408 PWs) bands (ev): -20.3518 -20.3518 -19.7596 -19.7596 -19.7425 -19.7425 -19.7164 -19.7164 -19.3414 -19.3414 -19.3413 -19.3413 -7.4625 -7.4625 -7.3924 -7.3924 -6.6070 -6.6070 -5.2658 -5.2658 -5.2441 -5.2441 -5.2328 -5.2328 -3.1989 -3.1989 -3.0207 -3.0207 -3.0080 -3.0080 -1.5112 -1.5112 -1.3079 -1.3079 -1.3013 -1.3013 -1.1268 -1.1268 -1.1200 -1.1200 -0.7657 -0.7657 -0.7345 -0.7345 -0.5375 -0.5375 -0.5280 -0.5280 -0.2425 -0.2425 -0.2357 -0.2357 -0.0116 -0.0116 0.0158 0.0158 0.3967 0.3967 0.9474 0.9474 4.5738 4.5738 7.5577 7.5577 8.5173 8.5173 8.9866 8.9866 10.0787 10.0787 10.5337 10.5337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2221 0.4522 ( 5413 PWs) bands (ev): -20.3108 -20.3108 -19.7981 -19.7981 -19.7302 -19.7302 -19.7029 -19.7029 -19.3892 -19.3892 -19.3291 -19.3291 -7.4466 -7.4466 -7.3976 -7.3976 -6.5470 -6.5470 -5.2929 -5.2929 -5.2432 -5.2432 -5.2161 -5.2161 -3.3019 -3.3019 -3.1055 -3.1055 -2.9244 -2.9244 -1.6453 -1.6453 -1.4657 -1.4657 -1.2076 -1.2076 -1.1360 -1.1360 -1.0189 -1.0189 -0.8048 -0.8048 -0.6073 -0.6073 -0.4925 -0.4925 -0.4638 -0.4638 -0.4265 -0.4265 -0.2413 -0.2413 -0.0002 -0.0002 0.0460 0.0460 0.2998 0.2998 1.3068 1.3068 4.4123 4.4123 7.5217 7.5217 8.4077 8.4077 9.1553 9.1553 10.2167 10.2167 10.4631 10.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2221-0.3577 ( 5425 PWs) bands (ev): -20.3168 -20.3168 -19.7920 -19.7920 -19.7296 -19.7296 -19.6861 -19.6861 -19.4084 -19.4084 -19.3278 -19.3278 -7.4416 -7.4416 -7.4049 -7.4049 -6.5633 -6.5633 -5.2874 -5.2874 -5.2425 -5.2425 -5.2226 -5.2226 -3.3133 -3.3133 -3.0775 -3.0775 -2.8135 -2.8135 -1.6956 -1.6956 -1.5319 -1.5319 -1.3417 -1.3417 -1.0409 -1.0409 -0.9522 -0.9522 -0.8392 -0.8392 -0.5773 -0.5773 -0.5667 -0.5667 -0.4283 -0.4283 -0.3599 -0.3599 -0.2815 -0.2815 0.0008 0.0008 0.0679 0.0679 0.1807 0.1807 1.4947 1.4947 4.1974 4.1974 7.5346 7.5346 8.6552 8.6552 9.6456 9.6456 9.8180 9.8180 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2221-0.1552 ( 5408 PWs) bands (ev): -20.3600 -20.3600 -19.7507 -19.7507 -19.7268 -19.7268 -19.7110 -19.7110 -19.3655 -19.3655 -19.3392 -19.3392 -7.4544 -7.4544 -7.4047 -7.4047 -6.6309 -6.6309 -5.2865 -5.2865 -5.2422 -5.2422 -5.2153 -5.2153 -3.1940 -3.1940 -2.9745 -2.9745 -2.8727 -2.8727 -1.6377 -1.6377 -1.4706 -1.4706 -1.2681 -1.2681 -1.1778 -1.1778 -1.0936 -1.0936 -0.7291 -0.7291 -0.6219 -0.6219 -0.5241 -0.5241 -0.4261 -0.4261 -0.3196 -0.3196 -0.3084 -0.3084 -0.0854 -0.0854 0.0745 0.0745 0.2603 0.2603 1.2233 1.2233 4.2712 4.2712 7.6283 7.6283 9.0548 9.0548 9.2018 9.2018 9.9294 9.9294 10.3866 10.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4232 0.0709 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7243 -19.7243 -19.6832 -19.6832 -19.3875 -19.3875 -19.3171 -19.3171 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4152 -1.4152 -1.2408 -1.2408 -1.1243 -1.1243 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0693 0.0693 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5921 8.5921 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4232 0.2734 ( 5413 PWs) bands (ev): -20.3108 -20.3108 -19.7981 -19.7981 -19.7302 -19.7302 -19.7030 -19.7030 -19.3893 -19.3893 -19.3291 -19.3291 -7.4466 -7.4466 -7.3976 -7.3976 -6.5470 -6.5470 -5.2929 -5.2929 -5.2432 -5.2432 -5.2161 -5.2161 -3.3019 -3.3019 -3.1055 -3.1055 -2.9244 -2.9244 -1.6453 -1.6453 -1.4657 -1.4657 -1.2076 -1.2076 -1.1360 -1.1360 -1.0189 -1.0189 -0.8048 -0.8048 -0.6073 -0.6073 -0.4925 -0.4925 -0.4639 -0.4639 -0.4265 -0.4265 -0.2413 -0.2413 -0.0002 -0.0002 0.0460 0.0460 0.2998 0.2998 1.3068 1.3068 4.4123 4.4123 7.5217 7.5217 8.4077 8.4077 9.1553 9.1553 10.2167 10.2167 10.4631 10.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4232 0.4759 ( 5416 PWs) bands (ev): -20.2750 -20.2750 -19.7823 -19.7823 -19.7641 -19.7641 -19.6785 -19.6785 -19.4201 -19.4201 -19.3480 -19.3480 -7.4387 -7.4387 -7.4023 -7.4023 -6.5147 -6.5147 -5.2798 -5.2798 -5.2300 -5.2300 -5.2042 -5.2042 -3.4341 -3.4341 -3.0911 -3.0911 -2.8616 -2.8616 -1.8791 -1.8791 -1.3630 -1.3630 -1.2018 -1.2018 -1.1126 -1.1126 -1.0056 -1.0056 -0.7939 -0.7939 -0.5705 -0.5705 -0.4937 -0.4937 -0.4512 -0.4512 -0.3544 -0.3544 -0.3407 -0.3407 -0.0426 -0.0426 0.0890 0.0890 0.2416 0.2416 1.4492 1.4492 4.4812 4.4812 7.4688 7.4688 8.2246 8.2246 9.2193 9.2193 10.0419 10.0419 10.6701 10.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4232-0.3341 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4314 -19.4314 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0824 -3.0824 -2.7871 -2.7871 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4509 -0.4509 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4232-0.1316 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7209 -19.7209 -19.6979 -19.6979 -19.3925 -19.3925 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4860 -0.4860 -0.4561 -0.4561 -0.2925 -0.2925 -0.2144 -0.2144 -0.1187 -0.1187 0.0980 0.0980 0.1263 0.1263 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3812-0.0236 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8068 -19.8068 -19.7208 -19.7208 -19.6765 -19.6765 -19.4007 -19.4007 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8447 -2.8447 -1.8538 -1.8538 -1.4431 -1.4431 -1.2009 -1.2009 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3812 0.1788 ( 5425 PWs) bands (ev): -20.3168 -20.3168 -19.7920 -19.7920 -19.7296 -19.7296 -19.6861 -19.6861 -19.4084 -19.4084 -19.3278 -19.3278 -7.4416 -7.4416 -7.4049 -7.4049 -6.5633 -6.5633 -5.2874 -5.2874 -5.2425 -5.2425 -5.2226 -5.2226 -3.3133 -3.3133 -3.0774 -3.0774 -2.8135 -2.8135 -1.6956 -1.6956 -1.5319 -1.5319 -1.3416 -1.3416 -1.0409 -1.0409 -0.9522 -0.9522 -0.8392 -0.8392 -0.5772 -0.5772 -0.5667 -0.5667 -0.4283 -0.4283 -0.3599 -0.3599 -0.2815 -0.2815 0.0008 0.0008 0.0678 0.0678 0.1807 0.1807 1.4948 1.4948 4.1974 4.1974 7.5346 7.5346 8.6552 8.6552 9.6456 9.6456 9.8180 9.8180 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3812 0.3813 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4314 -19.4314 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0823 -3.0823 -2.7872 -2.7872 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4509 -0.4509 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3812-0.4286 ( 5419 PWs) bands (ev): -20.2809 -20.2809 -19.7762 -19.7762 -19.7528 -19.7528 -19.6773 -19.6773 -19.4191 -19.4191 -19.3621 -19.3621 -7.4357 -7.4357 -7.4184 -7.4184 -6.5382 -6.5382 -5.2699 -5.2699 -5.2302 -5.2302 -5.1664 -5.1664 -3.3778 -3.3778 -3.0052 -3.0052 -2.8756 -2.8756 -2.0109 -2.0109 -1.3855 -1.3855 -1.3138 -1.3138 -1.1151 -1.1151 -1.0966 -1.0966 -0.6957 -0.6957 -0.5847 -0.5847 -0.4713 -0.4713 -0.4331 -0.4331 -0.3203 -0.3203 -0.1356 -0.1356 -0.1127 -0.1127 -0.0244 -0.0244 0.1480 0.1480 1.6899 1.6899 4.3524 4.3524 7.6000 7.6000 8.4554 8.4554 9.0391 9.0391 9.8242 9.8242 10.4822 10.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3812-0.2261 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7210 -19.7210 -19.6980 -19.6980 -19.3926 -19.3926 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4859 -0.4859 -0.4561 -0.4561 -0.2925 -0.2925 -0.2144 -0.2144 -0.1188 -0.1188 0.0980 0.0980 0.1262 0.1262 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1801 0.0000 ( 5382 PWs) bands (ev): -20.3830 -20.3830 -19.7638 -19.7638 -19.7235 -19.7235 -19.6876 -19.6876 -19.3692 -19.3692 -19.3215 -19.3215 -7.4618 -7.4618 -7.3987 -7.3987 -6.6665 -6.6665 -5.2770 -5.2770 -5.2532 -5.2532 -5.2297 -5.2297 -3.1758 -3.1758 -2.9494 -2.9494 -2.8234 -2.8234 -1.6405 -1.6405 -1.3723 -1.3723 -1.3492 -1.3492 -1.0483 -1.0483 -1.0384 -1.0384 -0.7907 -0.7907 -0.6238 -0.6238 -0.5462 -0.5462 -0.4924 -0.4924 -0.3899 -0.3899 -0.2093 -0.2093 -0.0937 -0.0937 0.0566 0.0566 0.3186 0.3186 0.9787 0.9787 4.2997 4.2997 7.5625 7.5625 9.2420 9.2420 9.4278 9.4278 9.9713 9.9713 10.3703 10.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1801 0.2025 ( 5408 PWs) bands (ev): -20.3600 -20.3600 -19.7507 -19.7507 -19.7268 -19.7268 -19.7110 -19.7110 -19.3656 -19.3656 -19.3392 -19.3392 -7.4544 -7.4544 -7.4047 -7.4047 -6.6309 -6.6309 -5.2865 -5.2865 -5.2422 -5.2422 -5.2153 -5.2153 -3.1940 -3.1940 -2.9745 -2.9745 -2.8727 -2.8727 -1.6377 -1.6377 -1.4706 -1.4706 -1.2681 -1.2681 -1.1779 -1.1779 -1.0936 -1.0936 -0.7291 -0.7291 -0.6219 -0.6219 -0.5240 -0.5240 -0.4261 -0.4261 -0.3196 -0.3196 -0.3084 -0.3084 -0.0854 -0.0854 0.0745 0.0745 0.2603 0.2603 1.2233 1.2233 4.2712 4.2712 7.6283 7.6283 9.0548 9.0548 9.2018 9.2018 9.9294 9.9294 10.3866 10.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1801 0.4050 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7210 -19.7210 -19.6979 -19.6979 -19.3925 -19.3925 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4859 -0.4859 -0.4561 -0.4561 -0.2925 -0.2925 -0.2144 -0.2144 -0.1187 -0.1187 0.0980 0.0980 0.1262 0.1262 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1801-0.4050 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7210 -19.7210 -19.6979 -19.6979 -19.3925 -19.3925 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4859 -0.4859 -0.4561 -0.4561 -0.2925 -0.2925 -0.2144 -0.2144 -0.1187 -0.1187 0.0980 0.0980 0.1262 0.1262 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1801-0.2025 ( 5408 PWs) bands (ev): -20.3600 -20.3600 -19.7507 -19.7507 -19.7269 -19.7269 -19.7110 -19.7110 -19.3656 -19.3656 -19.3392 -19.3392 -7.4544 -7.4544 -7.4047 -7.4047 -6.6309 -6.6309 -5.2865 -5.2865 -5.2422 -5.2422 -5.2153 -5.2153 -3.1940 -3.1940 -2.9745 -2.9745 -2.8727 -2.8727 -1.6377 -1.6377 -1.4706 -1.4706 -1.2681 -1.2681 -1.1779 -1.1779 -1.0936 -1.0936 -0.7291 -0.7291 -0.6219 -0.6219 -0.5240 -0.5240 -0.4261 -0.4261 -0.3196 -0.3196 -0.3084 -0.3084 -0.0854 -0.0854 0.0745 0.0745 0.2603 0.2603 1.2233 1.2233 4.2712 4.2712 7.6283 7.6283 9.0548 9.0548 9.2018 9.2018 9.9294 9.9294 10.3866 10.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0420 0.0473 ( 5393 PWs) bands (ev): -20.3574 -20.3574 -19.8232 -19.8232 -19.6978 -19.6978 -19.6824 -19.6824 -19.3854 -19.3854 -19.3052 -19.3052 -7.4518 -7.4518 -7.3966 -7.3966 -6.6146 -6.6146 -5.3085 -5.3085 -5.2531 -5.2531 -5.2424 -5.2424 -3.2746 -3.2746 -2.9592 -2.9592 -2.8010 -2.8010 -1.5293 -1.5293 -1.3825 -1.3825 -1.3124 -1.3124 -1.2129 -1.2129 -1.1154 -1.1154 -0.8267 -0.8267 -0.6719 -0.6719 -0.5120 -0.5120 -0.4606 -0.4606 -0.4189 -0.4189 -0.1743 -0.1743 0.0055 0.0055 0.0342 0.0342 0.2719 0.2719 1.3065 1.3065 4.0805 4.0805 7.7317 7.7317 9.2057 9.2057 9.5398 9.5398 9.8498 9.8498 10.1408 10.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0420 0.2498 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7242 -19.7242 -19.6832 -19.6832 -19.3875 -19.3875 -19.3171 -19.3171 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4151 -1.4151 -1.2408 -1.2408 -1.1243 -1.1243 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0694 0.0694 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5920 8.5920 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0420 0.4522 ( 5399 PWs) bands (ev): -20.2956 -20.2956 -19.7935 -19.7935 -19.7695 -19.7695 -19.6578 -19.6578 -19.4241 -19.4241 -19.3229 -19.3229 -7.4404 -7.4404 -7.4185 -7.4185 -6.5368 -6.5368 -5.2844 -5.2844 -5.2299 -5.2299 -5.1610 -5.1610 -3.2503 -3.2503 -3.1027 -3.1027 -2.9023 -2.9023 -2.1993 -2.1993 -1.3369 -1.3369 -1.1595 -1.1595 -1.0287 -1.0287 -1.0032 -1.0032 -0.8339 -0.8339 -0.5895 -0.5895 -0.4811 -0.4811 -0.4689 -0.4689 -0.2571 -0.2571 -0.2181 -0.2181 -0.1843 -0.1843 0.0773 0.0773 0.1902 0.1902 1.6092 1.6092 4.4194 4.4194 7.4039 7.4039 8.1286 8.1286 9.3757 9.3757 9.9209 9.9209 10.7631 10.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0420-0.3577 ( 5392 PWs) bands (ev): -20.2978 -20.2978 -19.7934 -19.7934 -19.7666 -19.7666 -19.6496 -19.6496 -19.4361 -19.4361 -19.3199 -19.3199 -7.4386 -7.4386 -7.4189 -7.4189 -6.5408 -6.5408 -5.2787 -5.2787 -5.2347 -5.2347 -5.1712 -5.1712 -3.2597 -3.2597 -3.1199 -3.1199 -2.8144 -2.8144 -2.2478 -2.2478 -1.3666 -1.3666 -1.0740 -1.0740 -1.0572 -1.0572 -0.9172 -0.9172 -0.9028 -0.9028 -0.6418 -0.6418 -0.4940 -0.4940 -0.4698 -0.4698 -0.2402 -0.2402 -0.2192 -0.2192 -0.1072 -0.1072 0.0150 0.0150 0.1679 0.1679 1.6490 1.6490 4.3328 4.3328 7.3943 7.3943 8.2179 8.2179 9.4878 9.4878 9.9504 9.9504 10.7567 10.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0420-0.1552 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8068 -19.8068 -19.7208 -19.7208 -19.6765 -19.6765 -19.4007 -19.4007 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8448 -2.8448 -1.8538 -1.8538 -1.4431 -1.4431 -1.2009 -1.2009 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2431 0.0709 ( 5403 PWs) bands (ev): -20.3345 -20.3345 -19.8094 -19.8094 -19.7243 -19.7243 -19.6832 -19.6832 -19.3876 -19.3876 -19.3170 -19.3170 -7.4486 -7.4486 -7.4051 -7.4051 -6.5820 -6.5820 -5.3025 -5.3025 -5.2395 -5.2395 -5.2100 -5.2100 -3.2400 -3.2400 -3.0147 -3.0147 -2.9073 -2.9073 -1.7956 -1.7956 -1.4151 -1.4151 -1.2408 -1.2408 -1.1243 -1.1243 -1.0388 -1.0388 -0.8253 -0.8253 -0.6084 -0.6084 -0.5034 -0.5034 -0.4379 -0.4379 -0.4098 -0.4098 -0.1602 -0.1602 -0.0988 -0.0988 0.0693 0.0693 0.2582 0.2582 1.3952 1.3952 4.2504 4.2504 7.6497 7.6497 8.5921 8.5921 9.4026 9.4026 9.8101 9.8101 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2431 0.2734 ( 5413 PWs) bands (ev): -20.3108 -20.3108 -19.7981 -19.7981 -19.7302 -19.7302 -19.7030 -19.7030 -19.3893 -19.3893 -19.3291 -19.3291 -7.4466 -7.4466 -7.3976 -7.3976 -6.5470 -6.5470 -5.2929 -5.2929 -5.2432 -5.2432 -5.2161 -5.2161 -3.3019 -3.3019 -3.1055 -3.1055 -2.9244 -2.9244 -1.6453 -1.6453 -1.4657 -1.4657 -1.2076 -1.2076 -1.1360 -1.1360 -1.0189 -1.0189 -0.8048 -0.8048 -0.6073 -0.6073 -0.4925 -0.4925 -0.4639 -0.4639 -0.4265 -0.4265 -0.2413 -0.2413 -0.0002 -0.0002 0.0460 0.0460 0.2998 0.2998 1.3068 1.3068 4.4123 4.4123 7.5217 7.5217 8.4077 8.4077 9.1553 9.1553 10.2167 10.2167 10.4631 10.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2431 0.4759 ( 5416 PWs) bands (ev): -20.2750 -20.2750 -19.7823 -19.7823 -19.7641 -19.7641 -19.6785 -19.6785 -19.4201 -19.4201 -19.3479 -19.3479 -7.4387 -7.4387 -7.4023 -7.4023 -6.5147 -6.5147 -5.2798 -5.2798 -5.2300 -5.2300 -5.2042 -5.2042 -3.4341 -3.4341 -3.0911 -3.0911 -2.8616 -2.8616 -1.8791 -1.8791 -1.3630 -1.3630 -1.2018 -1.2018 -1.1126 -1.1126 -1.0056 -1.0056 -0.7939 -0.7939 -0.5705 -0.5705 -0.4937 -0.4937 -0.4512 -0.4512 -0.3544 -0.3544 -0.3407 -0.3407 -0.0426 -0.0426 0.0890 0.0890 0.2416 0.2416 1.4492 1.4492 4.4812 4.4812 7.4688 7.4688 8.2246 8.2246 9.2193 9.2193 10.0419 10.0419 10.6701 10.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2431-0.3341 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4314 -19.4314 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0824 -3.0824 -2.7872 -2.7872 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4509 -0.4509 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2431-0.1316 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7209 -19.7209 -19.6980 -19.6980 -19.3926 -19.3926 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4860 -0.4860 -0.4561 -0.4561 -0.2924 -0.2924 -0.2145 -0.2145 -0.1188 -0.1188 0.0980 0.0980 0.1263 0.1263 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4442 0.0945 ( 5399 PWs) bands (ev): -20.2956 -20.2956 -19.7934 -19.7934 -19.7695 -19.7695 -19.6578 -19.6578 -19.4241 -19.4241 -19.3228 -19.3228 -7.4404 -7.4404 -7.4185 -7.4185 -6.5368 -6.5368 -5.2844 -5.2844 -5.2299 -5.2299 -5.1610 -5.1610 -3.2503 -3.2503 -3.1027 -3.1027 -2.9023 -2.9023 -2.1993 -2.1993 -1.3369 -1.3369 -1.1595 -1.1595 -1.0287 -1.0287 -1.0031 -1.0031 -0.8339 -0.8339 -0.5895 -0.5895 -0.4812 -0.4812 -0.4689 -0.4689 -0.2571 -0.2571 -0.2181 -0.2181 -0.1844 -0.1844 0.0773 0.0773 0.1902 0.1902 1.6092 1.6092 4.4194 4.4194 7.4039 7.4039 8.1286 8.1286 9.3757 9.3757 9.9208 9.9208 10.7631 10.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4442 0.2970 ( 5416 PWs) bands (ev): -20.2750 -20.2750 -19.7823 -19.7823 -19.7641 -19.7641 -19.6785 -19.6785 -19.4201 -19.4201 -19.3479 -19.3479 -7.4387 -7.4387 -7.4023 -7.4023 -6.5147 -6.5147 -5.2798 -5.2798 -5.2300 -5.2300 -5.2042 -5.2042 -3.4341 -3.4341 -3.0911 -3.0911 -2.8617 -2.8617 -1.8791 -1.8791 -1.3630 -1.3630 -1.2018 -1.2018 -1.1126 -1.1126 -1.0056 -1.0056 -0.7939 -0.7939 -0.5705 -0.5705 -0.4937 -0.4937 -0.4513 -0.4513 -0.3544 -0.3544 -0.3407 -0.3407 -0.0426 -0.0426 0.0890 0.0890 0.2416 0.2416 1.4492 1.4492 4.4812 4.4812 7.4688 7.4688 8.2246 8.2246 9.2193 9.2193 10.0419 10.0419 10.6701 10.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4442 0.4995 ( 5409 PWs) bands (ev): -20.2441 -20.2441 -19.7915 -19.7915 -19.7125 -19.7125 -19.6995 -19.6995 -19.4143 -19.4143 -19.4136 -19.4136 -7.4330 -7.4330 -7.3923 -7.3923 -6.5007 -6.5007 -5.2640 -5.2640 -5.2376 -5.2376 -5.2278 -5.2278 -3.6379 -3.6379 -2.9040 -2.9040 -2.7998 -2.7998 -1.5738 -1.5738 -1.5017 -1.5017 -1.4895 -1.4895 -1.0161 -1.0161 -1.0104 -1.0104 -0.7908 -0.7908 -0.5817 -0.5817 -0.5739 -0.5739 -0.4209 -0.4209 -0.3595 -0.3595 -0.3366 -0.3366 0.0413 0.0413 0.0684 0.0684 0.2216 0.2216 1.4182 1.4182 4.4489 4.4489 7.6992 7.6992 8.5910 8.5910 9.0876 9.0876 9.9513 9.9513 10.1986 10.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4442-0.3104 ( 5427 PWs) bands (ev): -20.2483 -20.2483 -19.7876 -19.7876 -19.7085 -19.7085 -19.6917 -19.6917 -19.4263 -19.4263 -19.4135 -19.4135 -7.4311 -7.4311 -7.4021 -7.4021 -6.5166 -6.5166 -5.2611 -5.2611 -5.2302 -5.2302 -5.2080 -5.2080 -3.6141 -3.6141 -2.8894 -2.8894 -2.7423 -2.7423 -1.6868 -1.6868 -1.5879 -1.5879 -1.4876 -1.4876 -1.0817 -1.0817 -0.9570 -0.9570 -0.7454 -0.7454 -0.6224 -0.6224 -0.5746 -0.5746 -0.3989 -0.3989 -0.3279 -0.3279 -0.2206 -0.2206 -0.0117 -0.0117 0.0197 0.0197 0.1612 0.1612 1.5819 1.5819 4.3710 4.3710 7.7423 7.7423 8.7383 8.7383 9.2810 9.2810 9.5897 9.5897 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4442-0.1079 ( 5419 PWs) bands (ev): -20.2809 -20.2809 -19.7762 -19.7762 -19.7528 -19.7528 -19.6773 -19.6773 -19.4191 -19.4191 -19.3620 -19.3620 -7.4357 -7.4357 -7.4184 -7.4184 -6.5382 -6.5382 -5.2699 -5.2699 -5.2302 -5.2302 -5.1664 -5.1664 -3.3777 -3.3777 -3.0052 -3.0052 -2.8756 -2.8756 -2.0109 -2.0109 -1.3855 -1.3855 -1.3138 -1.3138 -1.1151 -1.1151 -1.0966 -1.0966 -0.6957 -0.6957 -0.5847 -0.5847 -0.4713 -0.4713 -0.4331 -0.4331 -0.3203 -0.3203 -0.1356 -0.1356 -0.1127 -0.1127 -0.0244 -0.0244 0.1480 0.1480 1.6899 1.6899 4.3524 4.3524 7.6000 7.6000 8.4554 8.4554 9.0391 9.0391 9.8242 9.8242 10.4822 10.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3602-0.0000 ( 5392 PWs) bands (ev): -20.2978 -20.2978 -19.7934 -19.7934 -19.7666 -19.7666 -19.6496 -19.6496 -19.4361 -19.4361 -19.3199 -19.3199 -7.4386 -7.4386 -7.4189 -7.4189 -6.5408 -6.5408 -5.2787 -5.2787 -5.2347 -5.2347 -5.1712 -5.1712 -3.2597 -3.2597 -3.1199 -3.1199 -2.8144 -2.8144 -2.2478 -2.2478 -1.3666 -1.3666 -1.0740 -1.0740 -1.0572 -1.0572 -0.9172 -0.9172 -0.9028 -0.9028 -0.6418 -0.6418 -0.4940 -0.4940 -0.4698 -0.4698 -0.2402 -0.2402 -0.2192 -0.2192 -0.1072 -0.1072 0.0150 0.0150 0.1679 0.1679 1.6490 1.6490 4.3328 4.3328 7.3943 7.3943 8.2179 8.2179 9.4878 9.4878 9.9503 9.9503 10.7567 10.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3602 0.2025 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4315 -19.4315 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0823 -3.0823 -2.7872 -2.7872 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4508 -0.4508 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3602 0.4050 ( 5427 PWs) bands (ev): -20.2483 -20.2483 -19.7876 -19.7876 -19.7085 -19.7085 -19.6917 -19.6917 -19.4263 -19.4263 -19.4135 -19.4135 -7.4311 -7.4311 -7.4021 -7.4021 -6.5166 -6.5166 -5.2611 -5.2611 -5.2302 -5.2302 -5.2080 -5.2080 -3.6141 -3.6141 -2.8894 -2.8894 -2.7423 -2.7423 -1.6868 -1.6868 -1.5879 -1.5879 -1.4876 -1.4876 -1.0817 -1.0817 -0.9570 -0.9570 -0.7454 -0.7454 -0.6224 -0.6224 -0.5746 -0.5746 -0.3989 -0.3989 -0.3279 -0.3279 -0.2206 -0.2206 -0.0117 -0.0117 0.0197 0.0197 0.1612 0.1612 1.5819 1.5819 4.3710 4.3710 7.7423 7.7423 8.7383 8.7383 9.2810 9.2810 9.5897 9.5897 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3602-0.4050 ( 5427 PWs) bands (ev): -20.2483 -20.2483 -19.7876 -19.7876 -19.7084 -19.7084 -19.6917 -19.6917 -19.4263 -19.4263 -19.4135 -19.4135 -7.4311 -7.4311 -7.4021 -7.4021 -6.5166 -6.5166 -5.2611 -5.2611 -5.2302 -5.2302 -5.2080 -5.2080 -3.6141 -3.6141 -2.8894 -2.8894 -2.7423 -2.7423 -1.6868 -1.6868 -1.5879 -1.5879 -1.4876 -1.4876 -1.0817 -1.0817 -0.9570 -0.9570 -0.7454 -0.7454 -0.6224 -0.6224 -0.5746 -0.5746 -0.3989 -0.3989 -0.3278 -0.3278 -0.2206 -0.2206 -0.0117 -0.0117 0.0197 0.0197 0.1612 0.1612 1.5819 1.5819 4.3710 4.3710 7.7423 7.7423 8.7383 8.7383 9.2810 9.2810 9.5897 9.5897 10.0168 10.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3602-0.2025 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4315 -19.4315 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0823 -3.0823 -2.7872 -2.7872 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4508 -0.4508 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1591 0.0236 ( 5407 PWs) bands (ev): -20.3376 -20.3376 -19.8068 -19.8068 -19.7208 -19.7208 -19.6765 -19.6765 -19.4007 -19.4007 -19.3137 -19.3137 -7.4459 -7.4459 -7.4055 -7.4055 -6.5888 -6.5888 -5.2952 -5.2952 -5.2453 -5.2453 -5.2251 -5.2251 -3.2598 -3.2598 -2.9930 -2.9930 -2.8448 -2.8448 -1.8538 -1.8538 -1.4431 -1.4431 -1.2009 -1.2009 -1.0991 -1.0991 -0.9416 -0.9416 -0.9165 -0.9165 -0.6000 -0.6000 -0.5197 -0.5197 -0.4786 -0.4786 -0.3483 -0.3483 -0.2163 -0.2163 -0.0563 -0.0563 0.0949 0.0949 0.1842 0.1842 1.4527 1.4527 4.1291 4.1291 7.6081 7.6081 8.8154 8.8154 9.5437 9.5437 9.9189 9.9189 10.3620 10.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1591 0.2261 ( 5420 PWs) bands (ev): -20.3178 -20.3178 -19.7885 -19.7885 -19.7209 -19.7209 -19.6980 -19.6980 -19.3926 -19.3926 -19.3430 -19.3430 -7.4422 -7.4422 -7.4143 -7.4143 -6.5727 -6.5727 -5.2846 -5.2846 -5.2383 -5.2383 -5.1915 -5.1915 -3.2126 -3.2126 -3.0647 -3.0647 -2.9058 -2.9058 -1.8482 -1.8482 -1.3664 -1.3664 -1.2968 -1.2968 -1.2727 -1.2727 -1.0196 -1.0196 -0.7669 -0.7669 -0.5503 -0.5503 -0.4860 -0.4860 -0.4561 -0.4561 -0.2925 -0.2925 -0.2144 -0.2144 -0.1188 -0.1188 0.0980 0.0980 0.1262 0.1262 1.5802 1.5802 4.2185 4.2185 7.6991 7.6991 8.6930 8.6930 9.1385 9.1385 9.7733 9.7733 10.3490 10.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1591 0.4286 ( 5419 PWs) bands (ev): -20.2809 -20.2809 -19.7762 -19.7762 -19.7528 -19.7528 -19.6773 -19.6773 -19.4191 -19.4191 -19.3620 -19.3620 -7.4357 -7.4357 -7.4184 -7.4184 -6.5382 -6.5382 -5.2699 -5.2699 -5.2302 -5.2302 -5.1664 -5.1664 -3.3778 -3.3778 -3.0052 -3.0052 -2.8756 -2.8756 -2.0109 -2.0109 -1.3855 -1.3855 -1.3138 -1.3138 -1.1151 -1.1151 -1.0966 -1.0966 -0.6957 -0.6957 -0.5847 -0.5847 -0.4713 -0.4713 -0.4331 -0.4331 -0.3203 -0.3203 -0.1356 -0.1356 -0.1127 -0.1127 -0.0244 -0.0244 0.1480 0.1480 1.6899 1.6899 4.3524 4.3524 7.6000 7.6000 8.4554 8.4554 9.0391 9.0391 9.8242 9.8242 10.4822 10.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1591-0.3813 ( 5415 PWs) bands (ev): -20.2801 -20.2801 -19.7773 -19.7773 -19.7592 -19.7592 -19.6688 -19.6688 -19.4314 -19.4314 -19.3513 -19.3513 -7.4356 -7.4356 -7.4126 -7.4126 -6.5319 -6.5319 -5.2717 -5.2717 -5.2337 -5.2337 -5.1848 -5.1848 -3.4017 -3.4017 -3.0823 -3.0823 -2.7872 -2.7872 -1.9847 -1.9847 -1.3862 -1.3862 -1.2385 -1.2385 -1.2028 -1.2028 -0.9367 -0.9367 -0.7815 -0.7815 -0.6142 -0.6142 -0.4732 -0.4732 -0.4508 -0.4508 -0.3352 -0.3352 -0.2015 -0.2015 -0.0677 -0.0677 0.0196 0.0196 0.1621 0.1621 1.6310 1.6310 4.3471 4.3471 7.5142 7.5142 8.3965 8.3965 9.3705 9.3705 9.8256 9.8256 10.4034 10.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1591-0.1788 ( 5425 PWs) bands (ev): -20.3168 -20.3168 -19.7920 -19.7920 -19.7296 -19.7296 -19.6861 -19.6861 -19.4084 -19.4084 -19.3278 -19.3278 -7.4416 -7.4416 -7.4049 -7.4049 -6.5633 -6.5633 -5.2874 -5.2874 -5.2425 -5.2425 -5.2226 -5.2226 -3.3133 -3.3133 -3.0774 -3.0774 -2.8135 -2.8135 -1.6956 -1.6956 -1.5319 -1.5319 -1.3416 -1.3416 -1.0410 -1.0410 -0.9522 -0.9522 -0.8392 -0.8392 -0.5772 -0.5772 -0.5667 -0.5667 -0.4283 -0.4283 -0.3599 -0.3599 -0.2815 -0.2815 0.0008 0.0008 0.0678 0.0678 0.1807 0.1807 1.4948 1.4948 4.1974 4.1974 7.5346 7.5346 8.6552 8.6552 9.6456 9.6456 9.8180 9.8180 10.4091 10.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.1846 ev ! total energy = -428.96020838 Ry Harris-Foulkes estimate = -428.96020823 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.09635605 Ry hartree contribution = 129.24766041 Ry xc contribution = -101.71712874 Ry ewald contribution = -270.39438400 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TlSbF6.save init_run : 3.41s CPU 3.61s WALL ( 1 calls) electrons : 110.24s CPU 112.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 3.06s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 94.36s CPU 96.29s WALL ( 10 calls) sum_band : 14.90s CPU 15.05s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.94s CPU 0.96s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.34s WALL ( 1323 calls) cegterg : 91.08s CPU 92.26s WALL ( 630 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.81s WALL ( 630 calls) addusdens : 0.81s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 62.13s CPU 62.97s WALL ( 2237 calls) s_psi : 3.42s CPU 3.51s WALL ( 2237 calls) g_psi : 0.12s CPU 0.14s WALL ( 1544 calls) cdiaghg : 18.18s CPU 18.25s WALL ( 2174 calls) cegterg:over : 3.50s CPU 3.53s WALL ( 1544 calls) cegterg:upda : 2.41s CPU 2.49s WALL ( 1544 calls) cegterg:last : 1.01s CPU 1.01s WALL ( 630 calls) cdiaghg:chol : 1.12s CPU 1.08s WALL ( 2174 calls) cdiaghg:inve : 0.66s CPU 0.69s WALL ( 2174 calls) cdiaghg:para : 1.20s CPU 1.22s WALL ( 4348 calls) Called by h_psi: h_psi:vloc : 54.07s CPU 55.08s WALL ( 2237 calls) h_psi:vnl : 7.82s CPU 7.64s WALL ( 2237 calls) add_vuspsi : 3.80s CPU 3.70s WALL ( 2237 calls) General routines calbec : 5.35s CPU 5.28s WALL ( 2867 calls) fft : 0.12s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 59.93s CPU 61.08s WALL ( 586996 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 20.21s CPU 20.42s WALL ( 587405 calls) PWSCF : 2m 0.20s CPU 2m 6.38s WALL This run was terminated on: 18: 5:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=