Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:12:15 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 50 14 1941 1306 206 Max 66 51 16 1944 1319 209 Sum 2375 1827 531 69975 47189 7455 bravais-lattice index = 14 lattice parameter (alat) = 12.8780 a.u. unit-cell volume = 1048.3383 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 12.877978 celldm(2)= 1.000000 celldm(3)= 0.683372 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.695742 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.695742 0.718292 0.000000 ) a(3) = ( 0.000000 0.000000 0.683372 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.968606 -0.000000 ) b(2) = ( 0.000000 1.392192 -0.000000 ) b(3) = ( 0.000000 0.000000 1.463331 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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 0.2926662), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5853325), wk = 0.0160000 k( 4) = ( 0.0000000 0.2784383 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2784383 0.2926662), wk = 0.0160000 k( 6) = ( 0.0000000 0.2784383 0.5853325), wk = 0.0160000 k( 7) = ( 0.0000000 0.5568766 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5568766 0.2926662), wk = 0.0160000 k( 9) = ( 0.0000000 0.5568766 0.5853325), wk = 0.0160000 k( 10) = ( 0.2000000 0.1937212 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1937212 0.2926662), wk = 0.0160000 k( 12) = ( 0.2000000 0.1937212 0.5853325), wk = 0.0160000 k( 13) = ( 0.2000000 0.4721595 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4721595 0.2926662), wk = 0.0160000 k( 15) = ( 0.2000000 0.4721595 0.5853325), wk = 0.0160000 k( 16) = ( 0.2000000 0.7505978 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7505978 0.2926662), wk = 0.0160000 k( 18) = ( 0.2000000 0.7505978 0.5853325), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3631555 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3631555 0.2926662), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3631555 0.5853325), wk = 0.0160000 k( 22) = ( 0.2000000 -0.0847171 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0847171 0.2926662), wk = 0.0160000 k( 24) = ( 0.2000000 -0.0847171 0.5853325), wk = 0.0160000 k( 25) = ( 0.4000000 0.3874424 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3874424 0.2926662), wk = 0.0160000 k( 27) = ( 0.4000000 0.3874424 0.5853325), wk = 0.0160000 k( 28) = ( 0.4000000 0.6658807 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6658807 0.2926662), wk = 0.0160000 k( 30) = ( 0.4000000 0.6658807 0.5853325), wk = 0.0160000 k( 31) = ( 0.4000000 0.9443190 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9443190 0.2926662), wk = 0.0160000 k( 33) = ( 0.4000000 0.9443190 0.5853325), wk = 0.0160000 k( 34) = ( 0.4000000 -0.1694343 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1694343 0.2926662), wk = 0.0160000 k( 36) = ( 0.4000000 -0.1694343 0.5853325), wk = 0.0160000 k( 37) = ( 0.4000000 0.1090041 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1090041 0.2926662), wk = 0.0160000 k( 39) = ( 0.4000000 0.1090041 0.5853325), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2784383 0.2926662), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2784383 0.5853325), wk = 0.0160000 k( 42) = ( 0.0000000 -0.5568766 0.2926662), wk = 0.0160000 k( 43) = ( 0.0000000 -0.5568766 0.5853325), wk = 0.0160000 k( 44) = ( -0.2000000 -0.1937212 0.2926662), wk = 0.0160000 k( 45) = ( -0.2000000 -0.1937212 0.5853325), wk = 0.0160000 k( 46) = ( -0.2000000 -0.4721595 0.2926662), wk = 0.0160000 k( 47) = ( -0.2000000 -0.4721595 0.5853325), wk = 0.0160000 k( 48) = ( -0.2000000 -0.7505978 0.2926662), wk = 0.0160000 k( 49) = ( -0.2000000 -0.7505978 0.5853325), wk = 0.0160000 k( 50) = ( -0.2000000 0.3631555 0.2926662), wk = 0.0160000 k( 51) = ( -0.2000000 0.3631555 0.5853325), wk = 0.0160000 k( 52) = ( -0.2000000 0.0847171 0.2926662), wk = 0.0160000 k( 53) = ( -0.2000000 0.0847171 0.5853325), wk = 0.0160000 k( 54) = ( -0.4000000 -0.3874424 0.2926662), wk = 0.0160000 k( 55) = ( -0.4000000 -0.3874424 0.5853325), wk = 0.0160000 k( 56) = ( -0.4000000 -0.6658807 0.2926662), wk = 0.0160000 k( 57) = ( -0.4000000 -0.6658807 0.5853325), wk = 0.0160000 k( 58) = ( -0.4000000 -0.9443190 0.2926662), wk = 0.0160000 k( 59) = ( -0.4000000 -0.9443190 0.5853325), wk = 0.0160000 k( 60) = ( -0.4000000 0.1694343 0.2926662), wk = 0.0160000 k( 61) = ( -0.4000000 0.1694343 0.5853325), wk = 0.0160000 k( 62) = ( -0.4000000 -0.1090041 0.2926662), wk = 0.0160000 k( 63) = ( -0.4000000 -0.1090041 0.5853325), 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 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 55) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 69975 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 47189 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 344, 58) NL pseudopotentials 0.36 Mb ( 172, 138) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1944) G-vector shells 0.01 Mb ( 993) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 344, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 138, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.96373, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 5.4 total cpu time spent up to now is 33.3 secs total energy = -451.61371855 Ry Harris-Foulkes estimate = -451.63987434 Ry estimated scf accuracy < 0.06632749 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.4 total cpu time spent up to now is 46.0 secs total energy = -451.61578116 Ry Harris-Foulkes estimate = -451.63656068 Ry estimated scf accuracy < 0.03732230 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-05, avg # of iterations = 2.6 total cpu time spent up to now is 58.1 secs total energy = -451.62684764 Ry Harris-Foulkes estimate = -451.62971240 Ry estimated scf accuracy < 0.00789400 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.2 total cpu time spent up to now is 68.9 secs total energy = -451.62813937 Ry Harris-Foulkes estimate = -451.62815013 Ry estimated scf accuracy < 0.00013777 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 5.7 total cpu time spent up to now is 84.0 secs total energy = -451.62818934 Ry Harris-Foulkes estimate = -451.62819053 Ry estimated scf accuracy < 0.00001357 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.9 total cpu time spent up to now is 96.1 secs total energy = -451.62819192 Ry Harris-Foulkes estimate = -451.62819248 Ry estimated scf accuracy < 0.00000218 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.8 secs total energy = -451.62819228 Ry Harris-Foulkes estimate = -451.62819247 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.8 secs total energy = -451.62819237 Ry Harris-Foulkes estimate = -451.62819238 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.3 total cpu time spent up to now is 129.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5899 PWs) bands (ev): -19.6655 -19.6655 -19.6077 -19.6077 -12.9400 -12.9400 -12.8693 -12.8693 -12.8356 -12.8356 -12.8300 -12.8300 -11.9320 -11.9320 -11.8817 -11.8817 -11.8215 -11.8215 -11.7742 -11.7742 -11.7598 -11.7598 -11.7492 -11.7492 -6.3864 -6.3864 -6.1995 -6.1995 -4.5009 -4.5009 -4.3080 -4.3080 -4.2095 -4.2095 -4.0752 -4.0752 -0.0713 -0.0713 3.3885 3.3885 7.1264 7.1264 7.1372 7.1372 7.4836 7.4836 8.3198 8.3198 9.5293 9.5293 9.8222 9.8222 10.5195 10.5195 10.5476 10.5476 11.4905 11.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2927 ( 5867 PWs) bands (ev): -19.6570 -19.6570 -19.6102 -19.6102 -12.9343 -12.9343 -12.8787 -12.8787 -12.8307 -12.8307 -12.8289 -12.8289 -11.9280 -11.9280 -11.8845 -11.8845 -11.8211 -11.8211 -11.7813 -11.7813 -11.7569 -11.7569 -11.7489 -11.7489 -6.3791 -6.3791 -6.2288 -6.2288 -4.4750 -4.4750 -4.3309 -4.3309 -4.2311 -4.2311 -4.1516 -4.1516 0.2400 0.2400 3.2283 3.2283 6.2516 6.2516 7.0983 7.0983 7.4079 7.4079 8.6465 8.6465 9.2760 9.2760 9.3616 9.3616 10.2390 10.2390 10.4199 10.4199 11.7024 11.7026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 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 0.5853 ( 5886 PWs) bands (ev): -19.6377 -19.6377 -19.6198 -19.6198 -12.9186 -12.9186 -12.8978 -12.8978 -12.8265 -12.8265 -12.8260 -12.8260 -11.9165 -11.9165 -11.8983 -11.8983 -11.8114 -11.8114 -11.7903 -11.7903 -11.7582 -11.7582 -11.7499 -11.7499 -6.3518 -6.3518 -6.2950 -6.2950 -4.4240 -4.4240 -4.3458 -4.3458 -4.3057 -4.3057 -4.2512 -4.2512 1.0973 1.0973 2.2996 2.2996 6.1586 6.1586 7.0745 7.0745 7.2303 7.2303 7.6621 7.6621 8.5623 8.5623 9.0990 9.0990 10.8980 10.8980 11.1948 11.1948 12.1710 12.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2784-0.0000 ( 5878 PWs) bands (ev): -19.6611 -19.6611 -19.6108 -19.6108 -12.9399 -12.9399 -12.8697 -12.8697 -12.8353 -12.8353 -12.8302 -12.8302 -11.9319 -11.9319 -11.8825 -11.8825 -11.8214 -11.8214 -11.7744 -11.7744 -11.7592 -11.7592 -11.7491 -11.7491 -6.3771 -6.3771 -6.2251 -6.2251 -4.4858 -4.4858 -4.3262 -4.3262 -4.2506 -4.2506 -4.0849 -4.0849 0.1029 0.1029 3.5172 3.5172 6.2607 6.2607 7.2616 7.2616 7.9318 7.9318 8.2263 8.2263 9.0225 9.0225 9.9944 9.9944 10.2550 10.2550 10.6209 10.6209 10.9486 10.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2784 0.2927 ( 5887 PWs) bands (ev): -19.6534 -19.6534 -19.6127 -19.6127 -12.9342 -12.9342 -12.8790 -12.8790 -12.8303 -12.8303 -12.8288 -12.8288 -11.9280 -11.9280 -11.8848 -11.8848 -11.8210 -11.8210 -11.7805 -11.7805 -11.7570 -11.7570 -11.7487 -11.7487 -6.3726 -6.3726 -6.2499 -6.2499 -4.4694 -4.4694 -4.3357 -4.3357 -4.2822 -4.2822 -4.1433 -4.1433 0.3694 0.3694 3.2453 3.2453 6.2666 6.2666 6.6357 6.6357 7.6935 7.6935 8.2413 8.2413 9.2634 9.2634 9.7868 9.7868 10.5021 10.5021 10.5998 10.5998 11.3084 11.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2784 0.5853 ( 5874 PWs) bands (ev): -19.6361 -19.6361 -19.6205 -19.6205 -12.9185 -12.9185 -12.8979 -12.8979 -12.8262 -12.8262 -12.8254 -12.8254 -11.9164 -11.9164 -11.8981 -11.8981 -11.8109 -11.8109 -11.7901 -11.7901 -11.7576 -11.7576 -11.7495 -11.7495 -6.3533 -6.3533 -6.3060 -6.3060 -4.4414 -4.4414 -4.3728 -4.3728 -4.3028 -4.3028 -4.2341 -4.2341 1.1264 1.1264 2.2430 2.2430 6.2814 6.2814 6.9976 6.9976 7.2310 7.2310 7.7806 7.7806 8.7561 8.7561 9.1472 9.1472 11.0551 11.0551 11.2605 11.2605 11.8023 11.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5569-0.0000 ( 5907 PWs) bands (ev): -19.6525 -19.6525 -19.6173 -19.6173 -12.9398 -12.9398 -12.8703 -12.8703 -12.8347 -12.8347 -12.8304 -12.8304 -11.9316 -11.9316 -11.8836 -11.8836 -11.8211 -11.8211 -11.7748 -11.7748 -11.7584 -11.7584 -11.7489 -11.7489 -6.3567 -6.3567 -6.2728 -6.2728 -4.4654 -4.4654 -4.3983 -4.3983 -4.2521 -4.2521 -4.1062 -4.1062 0.3686 0.3686 3.7518 3.7518 5.9943 5.9943 6.9575 6.9575 7.3855 7.3855 7.8769 7.8769 9.4506 9.4506 9.7764 9.7764 10.1627 10.1627 10.9953 10.9953 11.0741 11.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5569 0.2927 ( 5894 PWs) bands (ev): -19.6464 -19.6464 -19.6179 -19.6179 -12.9342 -12.9342 -12.8794 -12.8794 -12.8297 -12.8297 -12.8286 -12.8286 -11.9281 -11.9281 -11.8852 -11.8852 -11.8208 -11.8208 -11.7793 -11.7793 -11.7571 -11.7571 -11.7485 -11.7485 -6.3578 -6.3578 -6.2891 -6.2891 -4.4772 -4.4772 -4.3689 -4.3689 -4.2977 -4.2977 -4.1476 -4.1476 0.5699 0.5699 3.2561 3.2561 6.2468 6.2468 6.6808 6.6808 7.3889 7.3889 7.8709 7.8709 9.1800 9.1800 9.8245 9.8245 10.5814 10.5814 11.1214 11.1214 11.4422 11.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5569 0.5853 ( 5899 PWs) bands (ev): -19.6330 -19.6330 -19.6221 -19.6221 -12.9185 -12.9185 -12.8980 -12.8980 -12.8255 -12.8255 -12.8244 -12.8244 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3532 -6.3532 -6.3261 -6.3261 -4.4712 -4.4712 -4.4073 -4.4073 -4.2913 -4.2913 -4.2214 -4.2214 1.1777 1.1777 2.1610 2.1610 6.4665 6.4665 6.8619 6.8619 7.2653 7.2653 7.9426 7.9426 8.9094 8.9094 9.2727 9.2727 11.2413 11.2413 11.5761 11.5761 11.8603 11.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937-0.0000 ( 5878 PWs) bands (ev): -19.6611 -19.6611 -19.6108 -19.6108 -12.9399 -12.9399 -12.8697 -12.8697 -12.8353 -12.8353 -12.8302 -12.8302 -11.9319 -11.9319 -11.8825 -11.8825 -11.8214 -11.8214 -11.7744 -11.7744 -11.7592 -11.7592 -11.7491 -11.7491 -6.3771 -6.3771 -6.2251 -6.2251 -4.4858 -4.4858 -4.3262 -4.3262 -4.2506 -4.2506 -4.0849 -4.0849 0.1029 0.1029 3.5172 3.5172 6.2607 6.2607 7.2616 7.2616 7.9318 7.9318 8.2263 8.2263 9.0225 9.0225 9.9944 9.9944 10.2550 10.2550 10.6209 10.6209 10.9486 10.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937 0.2927 ( 5887 PWs) bands (ev): -19.6534 -19.6534 -19.6127 -19.6127 -12.9342 -12.9342 -12.8790 -12.8790 -12.8303 -12.8303 -12.8288 -12.8288 -11.9280 -11.9280 -11.8848 -11.8848 -11.8210 -11.8210 -11.7805 -11.7805 -11.7570 -11.7570 -11.7487 -11.7487 -6.3726 -6.3726 -6.2499 -6.2499 -4.4694 -4.4694 -4.3357 -4.3357 -4.2822 -4.2822 -4.1433 -4.1433 0.3694 0.3694 3.2453 3.2453 6.2666 6.2666 6.6357 6.6357 7.6935 7.6935 8.2413 8.2413 9.2634 9.2634 9.7868 9.7868 10.5021 10.5021 10.5998 10.5998 11.3084 11.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937 0.5853 ( 5874 PWs) bands (ev): -19.6361 -19.6361 -19.6205 -19.6205 -12.9185 -12.9185 -12.8979 -12.8979 -12.8262 -12.8262 -12.8254 -12.8254 -11.9164 -11.9164 -11.8981 -11.8981 -11.8109 -11.8109 -11.7901 -11.7901 -11.7576 -11.7576 -11.7495 -11.7495 -6.3533 -6.3533 -6.3060 -6.3060 -4.4414 -4.4414 -4.3728 -4.3728 -4.3028 -4.3028 -4.2341 -4.2341 1.1264 1.1264 2.2430 2.2430 6.2814 6.2814 6.9976 6.9976 7.2310 7.2310 7.7806 7.7806 8.7561 8.7561 9.1472 9.1472 11.0551 11.0551 11.2605 11.2605 11.8023 11.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4722-0.0000 ( 5893 PWs) bands (ev): -19.6548 -19.6548 -19.6150 -19.6150 -12.9399 -12.9399 -12.8702 -12.8702 -12.8348 -12.8348 -12.8304 -12.8304 -11.9317 -11.9317 -11.8835 -11.8835 -11.8212 -11.8212 -11.7747 -11.7747 -11.7585 -11.7585 -11.7489 -11.7489 -6.3636 -6.3636 -6.2644 -6.2644 -4.4710 -4.4710 -4.3841 -4.3841 -4.2705 -4.2705 -4.0933 -4.0933 0.3496 0.3496 3.7921 3.7921 5.7653 5.7653 6.9864 6.9864 7.5189 7.5189 7.9955 7.9955 9.4974 9.4974 9.8896 9.8896 10.5350 10.5350 10.7008 10.7008 10.7338 10.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4722 0.2927 ( 5890 PWs) bands (ev): -19.6482 -19.6482 -19.6160 -19.6160 -12.9342 -12.9342 -12.8794 -12.8794 -12.8298 -12.8298 -12.8285 -12.8285 -11.9281 -11.9281 -11.8851 -11.8851 -11.8208 -11.8208 -11.7794 -11.7794 -11.7570 -11.7570 -11.7485 -11.7485 -6.3628 -6.3628 -6.2822 -6.2822 -4.4715 -4.4715 -4.3701 -4.3701 -4.3020 -4.3020 -4.1461 -4.1461 0.5493 0.5493 3.2657 3.2657 6.1423 6.1423 6.6175 6.6175 7.6470 7.6470 7.8418 7.8418 9.3802 9.3802 9.6622 9.6622 10.6568 10.6568 11.2091 11.2091 11.2508 11.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4722 0.5853 ( 5883 PWs) bands (ev): -19.6337 -19.6337 -19.6214 -19.6214 -12.9185 -12.9185 -12.8980 -12.8980 -12.8257 -12.8257 -12.8243 -12.8243 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7898 -11.7898 -11.7566 -11.7566 -11.7489 -11.7489 -6.3541 -6.3541 -6.3224 -6.3224 -4.4706 -4.4706 -4.3649 -4.3649 -4.3315 -4.3315 -4.2249 -4.2249 1.1564 1.1564 2.1466 2.1466 6.5576 6.5576 6.8263 6.8263 7.3013 7.3013 7.9308 7.9308 9.0649 9.0649 9.2438 9.2438 10.8133 10.8133 11.4567 11.4568 11.8741 11.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7506-0.0000 ( 5892 PWs) bands (ev): -19.6480 -19.6480 -19.6219 -19.6219 -12.9398 -12.9398 -12.8705 -12.8705 -12.8346 -12.8346 -12.8305 -12.8305 -11.9316 -11.9316 -11.8838 -11.8838 -11.8210 -11.8210 -11.7749 -11.7749 -11.7581 -11.7581 -11.7490 -11.7490 -6.3432 -6.3432 -6.2888 -6.2888 -4.4711 -4.4711 -4.3885 -4.3885 -4.2439 -4.2439 -4.1236 -4.1236 0.3962 0.3962 3.7483 3.7483 6.1066 6.1066 6.9198 6.9198 7.4529 7.4529 7.7940 7.7940 9.3097 9.3097 9.8274 9.8274 9.9055 9.9055 10.8230 10.8230 11.1027 11.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7506 0.2927 ( 5884 PWs) bands (ev): -19.6427 -19.6427 -19.6215 -19.6215 -12.9341 -12.9341 -12.8795 -12.8795 -12.8297 -12.8297 -12.8286 -12.8286 -11.9280 -11.9280 -11.8853 -11.8853 -11.8208 -11.8208 -11.7792 -11.7792 -11.7571 -11.7571 -11.7485 -11.7485 -6.3474 -6.3474 -6.3027 -6.3027 -4.4872 -4.4872 -4.3712 -4.3712 -4.2794 -4.2794 -4.1561 -4.1561 0.6003 0.6003 3.2688 3.2688 6.3217 6.3217 6.5259 6.5259 7.4638 7.4638 7.9091 7.9091 9.1750 9.1750 9.8068 9.8068 10.3189 10.3189 10.7611 10.7612 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7506 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6235 -19.6235 -12.9185 -12.9185 -12.8981 -12.8981 -12.8256 -12.8256 -12.8243 -12.8243 -11.9163 -11.9163 -11.8980 -11.8980 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3507 -6.3507 -6.3331 -6.3331 -4.4943 -4.4943 -4.4050 -4.4050 -4.2919 -4.2919 -4.1986 -4.1986 1.2112 1.2112 2.1907 2.1907 6.3457 6.3457 6.5887 6.5887 7.5178 7.5178 7.9911 7.9911 9.0630 9.0630 9.3440 9.3440 10.8303 10.8303 11.3789 11.3789 11.7251 11.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.0000 ( 5898 PWs) bands (ev): -19.6522 -19.6522 -19.6197 -19.6197 -12.9398 -12.9398 -12.8701 -12.8701 -12.8350 -12.8350 -12.8303 -12.8303 -11.9317 -11.9317 -11.8829 -11.8829 -11.8211 -11.8211 -11.7748 -11.7748 -11.7586 -11.7586 -11.7492 -11.7492 -6.3517 -6.3517 -6.2564 -6.2564 -4.4607 -4.4607 -4.3425 -4.3425 -4.2347 -4.2347 -4.1298 -4.1298 0.2015 0.2015 3.4547 3.4547 6.6579 6.6579 7.1689 7.1689 7.6636 7.6636 8.3375 8.3375 8.9201 8.9201 9.4674 9.4674 10.3037 10.3037 10.5598 10.5598 11.0187 11.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.2927 ( 5891 PWs) bands (ev): -19.6462 -19.6462 -19.6199 -19.6199 -12.9342 -12.9342 -12.8793 -12.8793 -12.8301 -12.8301 -12.8289 -12.8289 -11.9279 -11.9279 -11.8851 -11.8851 -11.8210 -11.8210 -11.7802 -11.7802 -11.7571 -11.7571 -11.7487 -11.7487 -6.3541 -6.3541 -6.2767 -6.2767 -4.4748 -4.4748 -4.3358 -4.3358 -4.2806 -4.2806 -4.1491 -4.1491 0.4606 0.4606 3.2531 3.2531 6.0681 6.0681 6.9293 6.9293 7.5233 7.5233 8.3294 8.3294 9.0803 9.0803 10.0265 10.0265 10.1908 10.1908 10.6834 10.6834 11.1363 11.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.5853 ( 5882 PWs) bands (ev): -19.6333 -19.6333 -19.6232 -19.6232 -12.9186 -12.9186 -12.8981 -12.8981 -12.8261 -12.8261 -12.8253 -12.8253 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7899 -11.7899 -11.7577 -11.7577 -11.7496 -11.7496 -6.3509 -6.3509 -6.3207 -6.3207 -4.4822 -4.4822 -4.4167 -4.4167 -4.2584 -4.2584 -4.1876 -4.1876 1.2042 1.2042 2.3080 2.3080 6.0042 6.0042 6.6964 6.6964 7.4962 7.4962 7.8946 7.8946 8.8941 8.8941 9.3517 9.3517 10.6815 10.6815 11.1372 11.1373 11.5874 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847-0.0000 ( 5894 PWs) bands (ev): -19.6600 -19.6600 -19.6131 -19.6131 -12.9399 -12.9399 -12.8696 -12.8696 -12.8354 -12.8354 -12.8301 -12.8301 -11.9319 -11.9319 -11.8821 -11.8821 -11.8213 -11.8213 -11.7745 -11.7745 -11.7593 -11.7593 -11.7492 -11.7492 -6.3706 -6.3706 -6.2195 -6.2195 -4.4780 -4.4780 -4.3118 -4.3118 -4.2130 -4.2130 -4.1101 -4.1101 0.0132 0.0132 3.3407 3.3407 7.1968 7.1968 7.2363 7.2363 7.4610 7.4610 8.3903 8.3903 9.4364 9.4364 9.6685 9.6685 10.1788 10.1788 10.6424 10.6424 11.1735 11.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847 0.2927 ( 5866 PWs) bands (ev): -19.6526 -19.6526 -19.6146 -19.6146 -12.9342 -12.9342 -12.8789 -12.8789 -12.8306 -12.8306 -12.8289 -12.8289 -11.9279 -11.9279 -11.8847 -11.8847 -11.8211 -11.8211 -11.7810 -11.7810 -11.7571 -11.7571 -11.7489 -11.7489 -6.3679 -6.3679 -6.2462 -6.2462 -4.4732 -4.4732 -4.3115 -4.3115 -4.2693 -4.2693 -4.1437 -4.1437 0.3128 0.3128 3.2340 3.2340 6.0531 6.0531 7.1788 7.1788 7.5885 7.5885 8.7482 8.7482 8.9766 8.9766 9.7145 9.7145 9.9617 9.9617 10.6301 10.6301 10.8659 10.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0721 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847 0.5853 ( 5880 PWs) bands (ev): -19.6360 -19.6360 -19.6214 -19.6214 -12.9186 -12.9186 -12.8980 -12.8980 -12.8265 -12.8265 -12.8259 -12.8259 -11.9165 -11.9165 -11.8984 -11.8984 -11.8114 -11.8114 -11.7902 -11.7902 -11.7583 -11.7583 -11.7499 -11.7499 -6.3514 -6.3514 -6.3053 -6.3053 -4.4607 -4.4607 -4.3889 -4.3889 -4.2693 -4.2693 -4.2016 -4.2016 1.1506 1.1506 2.3440 2.3440 5.9681 5.9681 6.9696 6.9696 7.2973 7.2973 7.7574 7.7574 8.6875 8.6875 9.1850 9.1850 11.0338 11.0338 11.1588 11.1588 11.3048 11.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8706 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874-0.0000 ( 5907 PWs) bands (ev): -19.6525 -19.6525 -19.6173 -19.6173 -12.9398 -12.9398 -12.8703 -12.8703 -12.8347 -12.8347 -12.8304 -12.8304 -11.9316 -11.9316 -11.8836 -11.8836 -11.8211 -11.8211 -11.7748 -11.7748 -11.7584 -11.7584 -11.7489 -11.7489 -6.3567 -6.3567 -6.2728 -6.2728 -4.4654 -4.4654 -4.3983 -4.3983 -4.2521 -4.2521 -4.1062 -4.1062 0.3686 0.3686 3.7518 3.7518 5.9943 5.9943 6.9575 6.9575 7.3855 7.3855 7.8769 7.8769 9.4506 9.4506 9.7764 9.7764 10.1627 10.1627 10.9953 10.9953 11.0741 11.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874 0.2927 ( 5894 PWs) bands (ev): -19.6464 -19.6464 -19.6179 -19.6179 -12.9342 -12.9342 -12.8794 -12.8794 -12.8297 -12.8297 -12.8286 -12.8286 -11.9281 -11.9281 -11.8852 -11.8852 -11.8208 -11.8208 -11.7793 -11.7793 -11.7571 -11.7571 -11.7485 -11.7485 -6.3578 -6.3578 -6.2891 -6.2891 -4.4772 -4.4772 -4.3689 -4.3689 -4.2977 -4.2977 -4.1476 -4.1476 0.5699 0.5699 3.2561 3.2561 6.2468 6.2468 6.6808 6.6808 7.3889 7.3889 7.8709 7.8709 9.1800 9.1800 9.8245 9.8245 10.5814 10.5814 11.1214 11.1214 11.4422 11.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874 0.5853 ( 5899 PWs) bands (ev): -19.6330 -19.6330 -19.6221 -19.6221 -12.9185 -12.9185 -12.8980 -12.8980 -12.8255 -12.8255 -12.8244 -12.8244 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3532 -6.3532 -6.3261 -6.3261 -4.4712 -4.4712 -4.4073 -4.4073 -4.2913 -4.2913 -4.2214 -4.2214 1.1777 1.1777 2.1610 2.1610 6.4665 6.4665 6.8619 6.8619 7.2653 7.2653 7.9426 7.9426 8.9094 8.9094 9.2727 9.2727 11.2413 11.2413 11.5761 11.5761 11.8603 11.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6659-0.0000 ( 5892 PWs) bands (ev): -19.6480 -19.6480 -19.6219 -19.6219 -12.9398 -12.9398 -12.8705 -12.8705 -12.8346 -12.8346 -12.8305 -12.8305 -11.9316 -11.9316 -11.8838 -11.8838 -11.8210 -11.8210 -11.7749 -11.7749 -11.7581 -11.7581 -11.7490 -11.7490 -6.3432 -6.3432 -6.2888 -6.2888 -4.4711 -4.4711 -4.3885 -4.3885 -4.2439 -4.2439 -4.1236 -4.1236 0.3962 0.3962 3.7483 3.7483 6.1066 6.1066 6.9198 6.9198 7.4529 7.4529 7.7940 7.7940 9.3097 9.3097 9.8274 9.8274 9.9055 9.9055 10.8230 10.8230 11.1027 11.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6659 0.2927 ( 5884 PWs) bands (ev): -19.6427 -19.6427 -19.6215 -19.6215 -12.9341 -12.9341 -12.8795 -12.8795 -12.8297 -12.8297 -12.8286 -12.8286 -11.9280 -11.9280 -11.8853 -11.8853 -11.8208 -11.8208 -11.7792 -11.7792 -11.7571 -11.7571 -11.7485 -11.7485 -6.3474 -6.3474 -6.3027 -6.3027 -4.4872 -4.4872 -4.3712 -4.3712 -4.2794 -4.2794 -4.1561 -4.1561 0.6003 0.6003 3.2688 3.2688 6.3217 6.3217 6.5259 6.5259 7.4638 7.4638 7.9091 7.9091 9.1750 9.1750 9.8068 9.8068 10.3189 10.3189 10.7612 10.7612 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6659 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6235 -19.6235 -12.9185 -12.9185 -12.8981 -12.8981 -12.8256 -12.8256 -12.8243 -12.8243 -11.9163 -11.9163 -11.8980 -11.8980 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3507 -6.3507 -6.3331 -6.3331 -4.4943 -4.4943 -4.4050 -4.4050 -4.2919 -4.2919 -4.1986 -4.1986 1.2112 1.2112 2.1907 2.1907 6.3457 6.3457 6.5887 6.5887 7.5178 7.5178 7.9911 7.9911 9.0630 9.0630 9.3440 9.3440 10.8303 10.8303 11.3789 11.3789 11.7251 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9443-0.0000 ( 5883 PWs) bands (ev): -19.6420 -19.6420 -19.6299 -19.6299 -12.9397 -12.9397 -12.8703 -12.8703 -12.8348 -12.8348 -12.8304 -12.8304 -11.9316 -11.9316 -11.8832 -11.8832 -11.8209 -11.8209 -11.7750 -11.7750 -11.7583 -11.7583 -11.7492 -11.7492 -6.3177 -6.3177 -6.2939 -6.2939 -4.4425 -4.4425 -4.3497 -4.3497 -4.2246 -4.2246 -4.1628 -4.1628 0.2618 0.2618 3.4339 3.4339 6.8549 6.8549 7.1059 7.1059 7.6299 7.6299 8.5480 8.5480 8.6719 8.6719 8.9884 8.9884 10.4634 10.4634 10.6178 10.6178 11.1754 11.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9549 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9443 0.2927 ( 5871 PWs) bands (ev): -19.6379 -19.6379 -19.6281 -19.6281 -12.9341 -12.9341 -12.8795 -12.8795 -12.8299 -12.8299 -12.8290 -12.8290 -11.9278 -11.9278 -11.8853 -11.8853 -11.8211 -11.8211 -11.7800 -11.7800 -11.7572 -11.7572 -11.7487 -11.7487 -6.3282 -6.3282 -6.3076 -6.3076 -4.4762 -4.4762 -4.3529 -4.3529 -4.2565 -4.2565 -4.1606 -4.1606 0.5172 0.5172 3.2664 3.2664 5.9885 5.9885 6.9244 6.9244 7.5451 7.5451 8.4568 8.4568 8.9537 8.9537 10.1411 10.1411 10.1979 10.1979 10.6770 10.6770 10.9584 10.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9443 0.5853 ( 5888 PWs) bands (ev): -19.6300 -19.6300 -19.6263 -19.6263 -12.9186 -12.9186 -12.8982 -12.8982 -12.8262 -12.8262 -12.8252 -12.8252 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7898 -11.7898 -11.7577 -11.7577 -11.7497 -11.7497 -6.3447 -6.3447 -6.3345 -6.3345 -4.5023 -4.5023 -4.4345 -4.4345 -4.2372 -4.2372 -4.1671 -4.1671 1.2543 1.2543 2.3527 2.3527 5.8429 5.8429 6.4964 6.4964 7.6618 7.6618 7.9820 7.9820 9.3087 9.3087 9.7884 9.7884 9.8789 9.8789 10.3993 10.3993 11.6473 11.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1694-0.0000 ( 5912 PWs) bands (ev): -19.6462 -19.6462 -19.6270 -19.6270 -12.9397 -12.9397 -12.8701 -12.8701 -12.8350 -12.8350 -12.8303 -12.8303 -11.9317 -11.9317 -11.8827 -11.8827 -11.8210 -11.8210 -11.7749 -11.7749 -11.7586 -11.7586 -11.7493 -11.7493 -6.3276 -6.3276 -6.2694 -6.2694 -4.4188 -4.4188 -4.3406 -4.3406 -4.2116 -4.2116 -4.1718 -4.1718 0.1514 0.1514 3.2753 3.2753 7.2651 7.2651 7.3204 7.3204 7.6294 7.6294 8.2501 8.2501 8.8343 8.8343 10.0575 10.0575 10.2170 10.2170 10.6726 10.6726 10.9635 10.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1694 0.2927 ( 5875 PWs) bands (ev): -19.6413 -19.6413 -19.6258 -19.6258 -12.9341 -12.9341 -12.8793 -12.8793 -12.8303 -12.8303 -12.8291 -12.8291 -11.9277 -11.9277 -11.8851 -11.8851 -11.8212 -11.8212 -11.7806 -11.7806 -11.7572 -11.7572 -11.7488 -11.7488 -6.3360 -6.3360 -6.2884 -6.2884 -4.4632 -4.4632 -4.3365 -4.3365 -4.2606 -4.2606 -4.1515 -4.1515 0.4336 0.4336 3.2477 3.2477 5.8273 5.8273 7.3364 7.3364 7.5764 7.5764 8.8580 8.8580 8.9425 8.9425 9.8353 9.8353 10.1944 10.1944 10.2511 10.2511 11.0919 11.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1694 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6256 -19.6256 -12.9186 -12.9186 -12.8982 -12.8982 -12.8265 -12.8265 -12.8258 -12.8258 -11.9164 -11.9164 -11.8985 -11.8985 -11.8114 -11.8114 -11.7900 -11.7900 -11.7584 -11.7584 -11.7501 -11.7501 -6.3455 -6.3455 -6.3270 -6.3270 -4.4932 -4.4932 -4.4416 -4.4416 -4.2106 -4.2106 -4.1653 -4.1653 1.2415 1.2415 2.4228 2.4228 5.6751 5.6751 6.6947 6.6947 7.4914 7.4914 7.9413 7.9413 9.1042 9.1042 9.5695 9.5695 10.3917 10.3917 10.7425 10.7425 11.0995 11.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1090-0.0000 ( 5898 PWs) bands (ev): -19.6522 -19.6522 -19.6197 -19.6197 -12.9398 -12.9398 -12.8701 -12.8701 -12.8350 -12.8350 -12.8303 -12.8303 -11.9317 -11.9317 -11.8829 -11.8829 -11.8211 -11.8211 -11.7748 -11.7748 -11.7586 -11.7586 -11.7492 -11.7492 -6.3517 -6.3517 -6.2564 -6.2564 -4.4607 -4.4607 -4.3425 -4.3425 -4.2347 -4.2347 -4.1298 -4.1298 0.2015 0.2015 3.4547 3.4547 6.6579 6.6579 7.1689 7.1689 7.6636 7.6636 8.3375 8.3375 8.9201 8.9201 9.4674 9.4674 10.3037 10.3037 10.5598 10.5598 11.0187 11.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1090 0.2927 ( 5891 PWs) bands (ev): -19.6462 -19.6462 -19.6199 -19.6199 -12.9342 -12.9342 -12.8793 -12.8793 -12.8301 -12.8301 -12.8289 -12.8289 -11.9279 -11.9279 -11.8851 -11.8851 -11.8210 -11.8210 -11.7802 -11.7802 -11.7571 -11.7571 -11.7487 -11.7487 -6.3541 -6.3541 -6.2767 -6.2767 -4.4748 -4.4748 -4.3358 -4.3358 -4.2806 -4.2806 -4.1491 -4.1491 0.4606 0.4606 3.2531 3.2531 6.0681 6.0681 6.9293 6.9293 7.5233 7.5233 8.3294 8.3294 9.0803 9.0803 10.0265 10.0265 10.1908 10.1908 10.6834 10.6834 11.1363 11.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1090 0.5853 ( 5882 PWs) bands (ev): -19.6333 -19.6333 -19.6232 -19.6232 -12.9186 -12.9186 -12.8981 -12.8981 -12.8261 -12.8261 -12.8253 -12.8253 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7899 -11.7899 -11.7577 -11.7577 -11.7496 -11.7496 -6.3509 -6.3509 -6.3207 -6.3207 -4.4822 -4.4822 -4.4167 -4.4167 -4.2584 -4.2584 -4.1876 -4.1876 1.2042 1.2042 2.3080 2.3080 6.0042 6.0042 6.6964 6.6964 7.4962 7.4962 7.8946 7.8946 8.8941 8.8941 9.3517 9.3517 10.6815 10.6815 11.1372 11.1372 11.5873 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2784 0.2927 ( 5887 PWs) bands (ev): -19.6534 -19.6534 -19.6127 -19.6127 -12.9342 -12.9342 -12.8790 -12.8790 -12.8303 -12.8303 -12.8288 -12.8288 -11.9280 -11.9280 -11.8848 -11.8848 -11.8210 -11.8210 -11.7805 -11.7805 -11.7570 -11.7570 -11.7487 -11.7487 -6.3726 -6.3726 -6.2499 -6.2499 -4.4694 -4.4694 -4.3357 -4.3357 -4.2822 -4.2822 -4.1433 -4.1433 0.3694 0.3694 3.2453 3.2453 6.2666 6.2666 6.6357 6.6357 7.6935 7.6935 8.2413 8.2413 9.2634 9.2634 9.7868 9.7868 10.5021 10.5021 10.5998 10.5998 11.3084 11.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2784 0.5853 ( 5874 PWs) bands (ev): -19.6361 -19.6361 -19.6205 -19.6205 -12.9185 -12.9185 -12.8979 -12.8979 -12.8262 -12.8262 -12.8254 -12.8254 -11.9164 -11.9164 -11.8981 -11.8981 -11.8109 -11.8109 -11.7901 -11.7901 -11.7576 -11.7576 -11.7495 -11.7495 -6.3533 -6.3533 -6.3060 -6.3060 -4.4414 -4.4414 -4.3728 -4.3728 -4.3028 -4.3028 -4.2341 -4.2341 1.1264 1.1264 2.2430 2.2430 6.2814 6.2814 6.9976 6.9976 7.2310 7.2310 7.7806 7.7806 8.7561 8.7561 9.1472 9.1472 11.0551 11.0551 11.2605 11.2605 11.8023 11.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5569 0.2927 ( 5894 PWs) bands (ev): -19.6464 -19.6464 -19.6179 -19.6179 -12.9342 -12.9342 -12.8794 -12.8794 -12.8297 -12.8297 -12.8286 -12.8286 -11.9281 -11.9281 -11.8852 -11.8852 -11.8208 -11.8208 -11.7793 -11.7793 -11.7571 -11.7571 -11.7485 -11.7485 -6.3578 -6.3578 -6.2891 -6.2891 -4.4772 -4.4772 -4.3689 -4.3689 -4.2977 -4.2977 -4.1476 -4.1476 0.5699 0.5699 3.2561 3.2561 6.2468 6.2468 6.6808 6.6808 7.3889 7.3889 7.8709 7.8709 9.1800 9.1800 9.8245 9.8245 10.5814 10.5814 11.1214 11.1214 11.4422 11.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5569 0.5853 ( 5899 PWs) bands (ev): -19.6330 -19.6330 -19.6221 -19.6221 -12.9185 -12.9185 -12.8980 -12.8980 -12.8255 -12.8255 -12.8244 -12.8244 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3532 -6.3532 -6.3261 -6.3261 -4.4712 -4.4712 -4.4073 -4.4073 -4.2913 -4.2913 -4.2214 -4.2214 1.1777 1.1777 2.1610 2.1610 6.4665 6.4665 6.8619 6.8619 7.2653 7.2653 7.9426 7.9426 8.9094 8.9094 9.2727 9.2727 11.2413 11.2413 11.5761 11.5761 11.8602 11.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1937 0.2927 ( 5887 PWs) bands (ev): -19.6534 -19.6534 -19.6127 -19.6127 -12.9342 -12.9342 -12.8790 -12.8790 -12.8303 -12.8303 -12.8288 -12.8288 -11.9280 -11.9280 -11.8848 -11.8848 -11.8210 -11.8210 -11.7805 -11.7805 -11.7570 -11.7570 -11.7487 -11.7487 -6.3726 -6.3726 -6.2499 -6.2499 -4.4694 -4.4694 -4.3357 -4.3357 -4.2822 -4.2822 -4.1433 -4.1433 0.3694 0.3694 3.2453 3.2453 6.2666 6.2666 6.6357 6.6357 7.6935 7.6935 8.2413 8.2413 9.2634 9.2634 9.7868 9.7868 10.5021 10.5021 10.5998 10.5998 11.3084 11.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1937 0.5853 ( 5874 PWs) bands (ev): -19.6361 -19.6361 -19.6205 -19.6205 -12.9185 -12.9185 -12.8979 -12.8979 -12.8262 -12.8262 -12.8254 -12.8254 -11.9164 -11.9164 -11.8981 -11.8981 -11.8109 -11.8109 -11.7901 -11.7901 -11.7576 -11.7576 -11.7495 -11.7495 -6.3533 -6.3533 -6.3060 -6.3060 -4.4414 -4.4414 -4.3728 -4.3728 -4.3028 -4.3028 -4.2341 -4.2341 1.1264 1.1264 2.2430 2.2430 6.2814 6.2814 6.9976 6.9976 7.2310 7.2310 7.7806 7.7806 8.7561 8.7561 9.1472 9.1472 11.0551 11.0551 11.2605 11.2605 11.8023 11.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4722 0.2927 ( 5890 PWs) bands (ev): -19.6482 -19.6482 -19.6160 -19.6160 -12.9342 -12.9342 -12.8794 -12.8794 -12.8298 -12.8298 -12.8285 -12.8285 -11.9281 -11.9281 -11.8851 -11.8851 -11.8208 -11.8208 -11.7794 -11.7794 -11.7570 -11.7570 -11.7485 -11.7485 -6.3628 -6.3628 -6.2822 -6.2822 -4.4715 -4.4715 -4.3701 -4.3701 -4.3020 -4.3020 -4.1461 -4.1461 0.5493 0.5493 3.2657 3.2657 6.1423 6.1423 6.6175 6.6175 7.6470 7.6470 7.8418 7.8418 9.3802 9.3802 9.6622 9.6622 10.6568 10.6568 11.2091 11.2091 11.2508 11.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4722 0.5853 ( 5883 PWs) bands (ev): -19.6337 -19.6337 -19.6214 -19.6214 -12.9185 -12.9185 -12.8980 -12.8980 -12.8257 -12.8257 -12.8243 -12.8243 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7898 -11.7898 -11.7566 -11.7566 -11.7489 -11.7489 -6.3541 -6.3541 -6.3224 -6.3224 -4.4706 -4.4706 -4.3649 -4.3649 -4.3315 -4.3315 -4.2249 -4.2249 1.1564 1.1564 2.1466 2.1466 6.5576 6.5576 6.8263 6.8263 7.3013 7.3013 7.9308 7.9308 9.0649 9.0649 9.2438 9.2438 10.8133 10.8133 11.4567 11.4567 11.8741 11.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7506 0.2927 ( 5884 PWs) bands (ev): -19.6427 -19.6427 -19.6215 -19.6215 -12.9341 -12.9341 -12.8795 -12.8795 -12.8297 -12.8297 -12.8286 -12.8286 -11.9280 -11.9280 -11.8853 -11.8853 -11.8208 -11.8208 -11.7792 -11.7792 -11.7571 -11.7571 -11.7485 -11.7485 -6.3474 -6.3474 -6.3027 -6.3027 -4.4872 -4.4872 -4.3712 -4.3712 -4.2794 -4.2794 -4.1561 -4.1561 0.6003 0.6003 3.2688 3.2688 6.3217 6.3217 6.5259 6.5259 7.4638 7.4638 7.9091 7.9091 9.1750 9.1750 9.8068 9.8068 10.3189 10.3189 10.7611 10.7611 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7506 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6235 -19.6235 -12.9185 -12.9185 -12.8981 -12.8981 -12.8256 -12.8256 -12.8243 -12.8243 -11.9163 -11.9163 -11.8980 -11.8980 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3507 -6.3507 -6.3331 -6.3331 -4.4943 -4.4943 -4.4050 -4.4050 -4.2919 -4.2919 -4.1986 -4.1986 1.2112 1.2112 2.1907 2.1907 6.3457 6.3457 6.5887 6.5887 7.5178 7.5178 7.9911 7.9911 9.0630 9.0630 9.3440 9.3440 10.8303 10.8303 11.3789 11.3789 11.7251 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3632 0.2927 ( 5891 PWs) bands (ev): -19.6462 -19.6462 -19.6199 -19.6199 -12.9342 -12.9342 -12.8793 -12.8793 -12.8301 -12.8301 -12.8289 -12.8289 -11.9279 -11.9279 -11.8851 -11.8851 -11.8210 -11.8210 -11.7802 -11.7802 -11.7571 -11.7571 -11.7487 -11.7487 -6.3541 -6.3541 -6.2767 -6.2767 -4.4748 -4.4748 -4.3358 -4.3358 -4.2806 -4.2806 -4.1491 -4.1491 0.4606 0.4606 3.2531 3.2531 6.0681 6.0681 6.9293 6.9293 7.5233 7.5233 8.3294 8.3294 9.0803 9.0803 10.0265 10.0265 10.1908 10.1908 10.6834 10.6834 11.1363 11.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3632 0.5853 ( 5882 PWs) bands (ev): -19.6333 -19.6333 -19.6232 -19.6232 -12.9186 -12.9186 -12.8981 -12.8981 -12.8261 -12.8261 -12.8253 -12.8253 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7899 -11.7899 -11.7577 -11.7577 -11.7496 -11.7496 -6.3509 -6.3509 -6.3207 -6.3207 -4.4822 -4.4822 -4.4167 -4.4167 -4.2584 -4.2584 -4.1876 -4.1876 1.2042 1.2042 2.3080 2.3080 6.0042 6.0042 6.6964 6.6964 7.4962 7.4962 7.8946 7.8946 8.8941 8.8941 9.3517 9.3517 10.6815 10.6815 11.1372 11.1372 11.5874 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0847 0.2927 ( 5866 PWs) bands (ev): -19.6526 -19.6526 -19.6146 -19.6146 -12.9342 -12.9342 -12.8789 -12.8789 -12.8306 -12.8306 -12.8289 -12.8289 -11.9279 -11.9279 -11.8847 -11.8847 -11.8211 -11.8211 -11.7810 -11.7810 -11.7571 -11.7571 -11.7489 -11.7489 -6.3679 -6.3679 -6.2462 -6.2462 -4.4732 -4.4732 -4.3115 -4.3115 -4.2693 -4.2693 -4.1437 -4.1437 0.3128 0.3128 3.2340 3.2340 6.0531 6.0531 7.1788 7.1788 7.5885 7.5885 8.7482 8.7482 8.9766 8.9766 9.7145 9.7145 9.9617 9.9617 10.6301 10.6301 10.8659 10.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0721 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0847 0.5853 ( 5880 PWs) bands (ev): -19.6360 -19.6360 -19.6214 -19.6214 -12.9186 -12.9186 -12.8980 -12.8980 -12.8265 -12.8265 -12.8259 -12.8259 -11.9165 -11.9165 -11.8984 -11.8984 -11.8114 -11.8114 -11.7902 -11.7902 -11.7583 -11.7583 -11.7499 -11.7499 -6.3514 -6.3514 -6.3053 -6.3053 -4.4607 -4.4607 -4.3889 -4.3889 -4.2693 -4.2693 -4.2016 -4.2016 1.1506 1.1506 2.3440 2.3440 5.9681 5.9681 6.9696 6.9696 7.2973 7.2973 7.7574 7.7574 8.6875 8.6875 9.1850 9.1850 11.0338 11.0338 11.1588 11.1588 11.3048 11.3048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8706 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3874 0.2927 ( 5894 PWs) bands (ev): -19.6464 -19.6464 -19.6179 -19.6179 -12.9342 -12.9342 -12.8794 -12.8794 -12.8297 -12.8297 -12.8286 -12.8286 -11.9281 -11.9281 -11.8852 -11.8852 -11.8208 -11.8208 -11.7793 -11.7793 -11.7571 -11.7571 -11.7485 -11.7485 -6.3578 -6.3578 -6.2891 -6.2891 -4.4772 -4.4772 -4.3689 -4.3689 -4.2977 -4.2977 -4.1476 -4.1476 0.5699 0.5699 3.2561 3.2561 6.2468 6.2468 6.6808 6.6808 7.3889 7.3889 7.8709 7.8709 9.1800 9.1800 9.8245 9.8245 10.5814 10.5814 11.1214 11.1214 11.4422 11.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3874 0.5853 ( 5899 PWs) bands (ev): -19.6330 -19.6330 -19.6221 -19.6221 -12.9185 -12.9185 -12.8980 -12.8980 -12.8255 -12.8255 -12.8244 -12.8244 -11.9163 -11.9163 -11.8979 -11.8979 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3532 -6.3532 -6.3261 -6.3261 -4.4712 -4.4712 -4.4073 -4.4073 -4.2913 -4.2913 -4.2214 -4.2214 1.1777 1.1777 2.1610 2.1610 6.4665 6.4665 6.8619 6.8619 7.2653 7.2653 7.9426 7.9426 8.9094 8.9094 9.2727 9.2727 11.2413 11.2413 11.5761 11.5761 11.8603 11.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6659 0.2927 ( 5884 PWs) bands (ev): -19.6427 -19.6427 -19.6215 -19.6215 -12.9341 -12.9341 -12.8795 -12.8795 -12.8297 -12.8297 -12.8286 -12.8286 -11.9280 -11.9280 -11.8853 -11.8853 -11.8208 -11.8208 -11.7792 -11.7792 -11.7571 -11.7571 -11.7485 -11.7485 -6.3474 -6.3474 -6.3027 -6.3027 -4.4872 -4.4872 -4.3712 -4.3712 -4.2794 -4.2794 -4.1561 -4.1561 0.6003 0.6003 3.2688 3.2688 6.3217 6.3217 6.5259 6.5259 7.4638 7.4638 7.9091 7.9091 9.1750 9.1750 9.8068 9.8068 10.3189 10.3189 10.7612 10.7612 11.2870 11.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6659 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6235 -19.6235 -12.9185 -12.9185 -12.8981 -12.8981 -12.8256 -12.8256 -12.8243 -12.8243 -11.9163 -11.9163 -11.8980 -11.8980 -11.8102 -11.8102 -11.7897 -11.7897 -11.7566 -11.7566 -11.7490 -11.7490 -6.3507 -6.3507 -6.3331 -6.3331 -4.4943 -4.4943 -4.4050 -4.4050 -4.2919 -4.2919 -4.1986 -4.1986 1.2112 1.2112 2.1907 2.1907 6.3457 6.3457 6.5887 6.5887 7.5178 7.5178 7.9911 7.9911 9.0630 9.0630 9.3440 9.3440 10.8303 10.8303 11.3789 11.3789 11.7251 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9443 0.2927 ( 5871 PWs) bands (ev): -19.6379 -19.6379 -19.6281 -19.6281 -12.9341 -12.9341 -12.8795 -12.8795 -12.8299 -12.8299 -12.8290 -12.8290 -11.9278 -11.9278 -11.8853 -11.8853 -11.8211 -11.8211 -11.7800 -11.7800 -11.7572 -11.7572 -11.7487 -11.7487 -6.3282 -6.3282 -6.3076 -6.3076 -4.4762 -4.4762 -4.3529 -4.3529 -4.2565 -4.2565 -4.1606 -4.1606 0.5172 0.5172 3.2664 3.2664 5.9885 5.9885 6.9244 6.9244 7.5451 7.5451 8.4568 8.4568 8.9537 8.9537 10.1411 10.1411 10.1979 10.1979 10.6770 10.6770 10.9584 10.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9443 0.5853 ( 5888 PWs) bands (ev): -19.6300 -19.6300 -19.6263 -19.6263 -12.9186 -12.9186 -12.8982 -12.8982 -12.8262 -12.8262 -12.8252 -12.8252 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7898 -11.7898 -11.7577 -11.7577 -11.7497 -11.7497 -6.3447 -6.3447 -6.3345 -6.3345 -4.5023 -4.5023 -4.4345 -4.4345 -4.2372 -4.2372 -4.1671 -4.1671 1.2543 1.2543 2.3527 2.3527 5.8429 5.8429 6.4964 6.4964 7.6618 7.6618 7.9820 7.9820 9.3087 9.3087 9.7884 9.7884 9.8789 9.8789 10.3993 10.3993 11.6473 11.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1694 0.2927 ( 5875 PWs) bands (ev): -19.6413 -19.6413 -19.6258 -19.6258 -12.9341 -12.9341 -12.8793 -12.8793 -12.8303 -12.8303 -12.8291 -12.8291 -11.9277 -11.9277 -11.8851 -11.8851 -11.8212 -11.8212 -11.7806 -11.7806 -11.7572 -11.7572 -11.7488 -11.7488 -6.3360 -6.3360 -6.2884 -6.2884 -4.4632 -4.4632 -4.3365 -4.3365 -4.2606 -4.2606 -4.1515 -4.1515 0.4336 0.4336 3.2476 3.2476 5.8273 5.8273 7.3364 7.3364 7.5764 7.5764 8.8580 8.8580 8.9425 8.9425 9.8353 9.8353 10.1944 10.1944 10.2511 10.2511 11.0918 11.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 0.5853 ( 5883 PWs) bands (ev): -19.6316 -19.6316 -19.6256 -19.6256 -12.9186 -12.9186 -12.8982 -12.8982 -12.8265 -12.8265 -12.8258 -12.8258 -11.9164 -11.9164 -11.8985 -11.8985 -11.8114 -11.8114 -11.7900 -11.7900 -11.7584 -11.7584 -11.7501 -11.7501 -6.3455 -6.3455 -6.3270 -6.3270 -4.4932 -4.4932 -4.4416 -4.4416 -4.2106 -4.2106 -4.1653 -4.1653 1.2415 1.2415 2.4228 2.4228 5.6751 5.6751 6.6947 6.6947 7.4914 7.4914 7.9413 7.9413 9.1042 9.1042 9.5695 9.5695 10.3917 10.3917 10.7425 10.7425 11.0995 11.0995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1090 0.2927 ( 5891 PWs) bands (ev): -19.6462 -19.6462 -19.6199 -19.6199 -12.9342 -12.9342 -12.8793 -12.8793 -12.8301 -12.8301 -12.8289 -12.8289 -11.9279 -11.9279 -11.8851 -11.8851 -11.8210 -11.8210 -11.7802 -11.7802 -11.7571 -11.7571 -11.7487 -11.7487 -6.3541 -6.3541 -6.2767 -6.2767 -4.4748 -4.4748 -4.3358 -4.3358 -4.2806 -4.2806 -4.1491 -4.1491 0.4606 0.4606 3.2531 3.2531 6.0681 6.0681 6.9293 6.9293 7.5233 7.5233 8.3294 8.3294 9.0803 9.0803 10.0265 10.0265 10.1908 10.1908 10.6834 10.6834 11.1363 11.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1090 0.5853 ( 5882 PWs) bands (ev): -19.6333 -19.6333 -19.6232 -19.6232 -12.9186 -12.9186 -12.8981 -12.8981 -12.8261 -12.8261 -12.8253 -12.8253 -11.9164 -11.9164 -11.8983 -11.8983 -11.8110 -11.8110 -11.7899 -11.7899 -11.7577 -11.7577 -11.7496 -11.7496 -6.3509 -6.3509 -6.3207 -6.3207 -4.4822 -4.4822 -4.4167 -4.4167 -4.2584 -4.2584 -4.1876 -4.1876 1.2042 1.2042 2.3080 2.3080 6.0042 6.0042 6.6964 6.6964 7.4962 7.4962 7.8946 7.8946 8.8941 8.8941 9.3517 9.3517 10.6815 10.6815 11.1372 11.1372 11.5873 11.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7135 ev ! total energy = -451.62819237 Ry Harris-Foulkes estimate = -451.62819237 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.59240141 Ry hartree contribution = 116.10639029 Ry xc contribution = -136.82766034 Ry ewald contribution = -250.31445019 Ry smearing contrib. (-TS) = -0.00007073 Ry convergence has been achieved in 9 iterations Writing output data file BaSn.save init_run : 3.49s CPU 3.61s WALL ( 1 calls) electrons : 122.26s CPU 123.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.19s CPU 3.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.20s CPU 104.48s WALL ( 10 calls) sum_band : 18.14s CPU 18.30s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.85s CPU 0.87s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.25s WALL ( 1323 calls) cegterg : 98.94s CPU 99.97s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.78s WALL ( 630 calls) addusdens : 0.56s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 72.45s CPU 73.27s WALL ( 2979 calls) s_psi : 2.98s CPU 3.00s WALL ( 2979 calls) g_psi : 0.10s CPU 0.12s WALL ( 2286 calls) cdiaghg : 17.96s CPU 18.18s WALL ( 2853 calls) cegterg:over : 2.52s CPU 2.56s WALL ( 2286 calls) cegterg:upda : 2.49s CPU 2.44s WALL ( 2286 calls) cegterg:last : 0.73s CPU 0.74s WALL ( 630 calls) cdiaghg:chol : 1.08s CPU 1.07s WALL ( 2853 calls) cdiaghg:inve : 0.67s CPU 0.66s WALL ( 2853 calls) cdiaghg:para : 1.05s CPU 1.06s WALL ( 5706 calls) Called by h_psi: h_psi:vloc : 65.89s CPU 66.66s WALL ( 2979 calls) h_psi:vnl : 6.30s CPU 6.40s WALL ( 2979 calls) add_vuspsi : 3.24s CPU 3.29s WALL ( 2979 calls) General routines calbec : 4.00s CPU 4.11s WALL ( 3609 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 73.87s CPU 74.59s WALL ( 457592 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 22.87s CPU 22.99s WALL ( 457976 calls) PWSCF : 2m11.33s CPU 2m15.38s WALL This run was terminated on: 14:14:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=