Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:34 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file In.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 63 39 11 2243 1117 174 Max 64 40 12 2248 1137 178 Sum 2269 1435 419 80841 40617 6311 bravais-lattice index = 14 lattice parameter (alat) = 9.5298 a.u. unit-cell volume = 849.4795 (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)= 9.529836 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.106764 celldm(5)= -0.106764 celldm(6)= -0.106764 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.106764 0.994284 0.000000 ) a(3) = ( -0.106764 -0.118842 0.987156 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.107378 0.121080 ) b(2) = ( 0.000000 1.005748 0.121080 ) b(3) = ( 0.000000 0.000000 1.013011 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 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 PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 As 5.00 74.92160 As( 1.00) F 7.00 18.99840 F( 1.00) In 13.00 114.81800 In( 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 0.2026021), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4052042), wk = 0.0160000 k( 4) = ( 0.0000000 0.2011497 0.0242161), wk = 0.0160000 k( 5) = ( 0.0000000 0.2011497 0.2268182), wk = 0.0160000 k( 6) = ( 0.0000000 0.2011497 0.4294203), wk = 0.0160000 k( 7) = ( 0.0000000 0.2011497 -0.3809882), wk = 0.0160000 k( 8) = ( 0.0000000 0.2011497 -0.1783860), wk = 0.0160000 k( 9) = ( 0.0000000 0.4022994 0.0484322), wk = 0.0160000 k( 10) = ( 0.0000000 0.4022994 0.2510343), wk = 0.0160000 k( 11) = ( 0.0000000 0.4022994 0.4536364), wk = 0.0160000 k( 12) = ( 0.0000000 0.4022994 -0.3567721), wk = 0.0160000 k( 13) = ( 0.0000000 0.4022994 -0.1541700), wk = 0.0160000 k( 14) = ( 0.2000000 0.0214756 0.0242161), wk = 0.0160000 k( 15) = ( 0.2000000 0.0214756 0.2268182), wk = 0.0160000 k( 16) = ( 0.2000000 0.0214756 0.4294203), wk = 0.0160000 k( 17) = ( 0.2000000 0.0214756 -0.3809882), wk = 0.0160000 k( 18) = ( 0.2000000 0.0214756 -0.1783860), wk = 0.0160000 k( 19) = ( 0.2000000 0.2226253 0.0484322), wk = 0.0160000 k( 20) = ( 0.2000000 0.2226253 0.2510343), wk = 0.0160000 k( 21) = ( 0.2000000 0.2226253 0.4536364), wk = 0.0160000 k( 22) = ( 0.2000000 0.2226253 -0.3567721), wk = 0.0160000 k( 23) = ( 0.2000000 0.2226253 -0.1541700), wk = 0.0160000 k( 24) = ( 0.2000000 0.4237750 0.0726482), wk = 0.0160000 k( 25) = ( 0.2000000 0.4237750 0.2752504), wk = 0.0160000 k( 26) = ( 0.2000000 0.4237750 0.4778525), wk = 0.0160000 k( 27) = ( 0.2000000 0.4237750 -0.3325560), wk = 0.0160000 k( 28) = ( 0.2000000 0.4237750 -0.1299539), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3808238 -0.0242161), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3808238 0.1783860), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3808238 0.3809882), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3808238 -0.4294203), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3808238 -0.2268182), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1796741 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1796741 0.2026021), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1796741 0.4052042), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1796741 -0.4052042), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1796741 -0.2026021), wk = 0.0160000 k( 39) = ( 0.4000000 0.0429512 0.0484322), wk = 0.0160000 k( 40) = ( 0.4000000 0.0429512 0.2510343), wk = 0.0160000 k( 41) = ( 0.4000000 0.0429512 0.4536364), wk = 0.0160000 k( 42) = ( 0.4000000 0.0429512 -0.3567721), wk = 0.0160000 k( 43) = ( 0.4000000 0.0429512 -0.1541700), wk = 0.0160000 k( 44) = ( 0.4000000 0.2441009 0.0726482), wk = 0.0160000 k( 45) = ( 0.4000000 0.2441009 0.2752504), wk = 0.0160000 k( 46) = ( 0.4000000 0.2441009 0.4778525), wk = 0.0160000 k( 47) = ( 0.4000000 0.2441009 -0.3325560), wk = 0.0160000 k( 48) = ( 0.4000000 0.2441009 -0.1299539), wk = 0.0160000 k( 49) = ( 0.4000000 0.4452506 0.0968643), wk = 0.0160000 k( 50) = ( 0.4000000 0.4452506 0.2994664), wk = 0.0160000 k( 51) = ( 0.4000000 0.4452506 0.5020686), wk = 0.0160000 k( 52) = ( 0.4000000 0.4452506 -0.3083399), wk = 0.0160000 k( 53) = ( 0.4000000 0.4452506 -0.1057378), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3593482 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3593482 0.2026021), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3593482 0.4052042), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3593482 -0.4052042), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3593482 -0.2026021), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1581985 0.0242161), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1581985 0.2268182), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1581985 0.4294203), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1581985 -0.3809882), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1581985 -0.1783860), 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: 80841 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40617 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 290, 72) NL pseudopotentials 0.29 Mb ( 145, 132) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2246) G-vector shells 0.01 Mb ( 1780) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 290, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 132, 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 59.99684, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 16.0 secs total energy = -452.59506857 Ry Harris-Foulkes estimate = -453.37678269 Ry estimated scf accuracy < 1.03496304 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.7 secs total energy = -452.87375741 Ry Harris-Foulkes estimate = -453.29060261 Ry estimated scf accuracy < 0.81661904 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -453.04507853 Ry Harris-Foulkes estimate = -453.04589193 Ry estimated scf accuracy < 0.00406661 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 6.7 total cpu time spent up to now is 54.8 secs total energy = -453.04655866 Ry Harris-Foulkes estimate = -453.04673691 Ry estimated scf accuracy < 0.00034703 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 3.6 total cpu time spent up to now is 66.3 secs total energy = -453.04662983 Ry Harris-Foulkes estimate = -453.04662955 Ry estimated scf accuracy < 0.00001493 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.1 secs total energy = -453.04663257 Ry Harris-Foulkes estimate = -453.04663184 Ry estimated scf accuracy < 0.00000076 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.3 secs total energy = -453.04663267 Ry Harris-Foulkes estimate = -453.04663273 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs total energy = -453.04663270 Ry Harris-Foulkes estimate = -453.04663270 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 106.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5051 PWs) bands (ev): -22.7458 -22.7458 -20.9205 -20.9205 -20.8634 -20.8634 -20.8504 -20.8504 -20.0732 -20.0732 -20.0731 -20.0731 -10.4702 -10.4702 -10.4558 -10.4558 -9.6170 -9.6170 -9.6053 -9.6053 -9.5943 -9.5943 -8.3781 -8.3781 -4.6148 -4.6148 -4.5350 -4.5350 -4.5155 -4.5155 -2.5875 -2.5875 -2.5820 -2.5820 -2.3196 -2.3196 -1.7888 -1.7888 -1.7749 -1.7749 -1.0961 -1.0961 -1.0949 -1.0949 -1.0098 -1.0098 -0.8683 -0.8683 -0.5517 -0.5517 -0.5221 -0.5221 -0.1894 -0.1894 -0.1662 -0.1662 0.0474 0.0474 0.9148 0.9148 7.4207 7.4207 7.8223 7.8223 8.4332 8.4332 8.6692 8.6692 12.3771 12.3771 13.0720 13.0720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 5070 PWs) bands (ev): -22.7345 -22.7345 -20.9310 -20.9310 -20.8694 -20.8694 -20.8473 -20.8473 -20.0810 -20.0810 -20.0702 -20.0702 -10.4693 -10.4693 -10.4561 -10.4561 -9.6150 -9.6150 -9.6050 -9.6050 -9.5951 -9.5951 -8.3386 -8.3386 -4.6296 -4.6296 -4.5480 -4.5480 -4.5175 -4.5175 -2.5884 -2.5884 -2.4882 -2.4882 -2.3749 -2.3749 -1.8603 -1.8603 -1.7746 -1.7746 -1.2175 -1.2175 -1.0565 -1.0565 -0.9824 -0.9824 -0.8562 -0.8562 -0.6926 -0.6926 -0.5376 -0.5376 -0.1953 -0.1953 -0.1271 -0.1271 0.0593 0.0593 1.2284 1.2284 6.8666 6.8666 7.9271 7.9271 8.5253 8.5253 8.7829 8.7829 12.3151 12.3151 12.6131 12.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4052 ( 5083 PWs) bands (ev): -22.7158 -22.7158 -20.9554 -20.9554 -20.8777 -20.8777 -20.8358 -20.8358 -20.0941 -20.0941 -20.0656 -20.0656 -10.4680 -10.4680 -10.4564 -10.4564 -9.6124 -9.6124 -9.6039 -9.6039 -9.5961 -9.5961 -8.2725 -8.2725 -4.6754 -4.6754 -4.5736 -4.5736 -4.4922 -4.4922 -2.6302 -2.6302 -2.4687 -2.4687 -2.2644 -2.2644 -1.9031 -1.9031 -1.7586 -1.7586 -1.5650 -1.5650 -1.0305 -1.0305 -0.9474 -0.9474 -0.8320 -0.8320 -0.7361 -0.7361 -0.5366 -0.5366 -0.2211 -0.2211 -0.0648 -0.0648 0.0423 0.0423 1.6762 1.6762 6.2044 6.2044 7.9899 7.9899 8.6243 8.6243 8.9869 8.9869 11.9281 11.9281 12.3115 12.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0242 ( 5070 PWs) bands (ev): -22.7345 -22.7345 -20.9310 -20.9310 -20.8694 -20.8694 -20.8473 -20.8473 -20.0810 -20.0810 -20.0701 -20.0701 -10.4693 -10.4693 -10.4561 -10.4561 -9.6150 -9.6150 -9.6050 -9.6050 -9.5951 -9.5951 -8.3386 -8.3386 -4.6296 -4.6296 -4.5480 -4.5480 -4.5175 -4.5175 -2.5884 -2.5884 -2.4882 -2.4882 -2.3749 -2.3749 -1.8604 -1.8604 -1.7746 -1.7746 -1.2175 -1.2175 -1.0565 -1.0565 -0.9824 -0.9824 -0.8562 -0.8562 -0.6926 -0.6926 -0.5376 -0.5376 -0.1953 -0.1953 -0.1271 -0.1271 0.0593 0.0593 1.2284 1.2284 6.8666 6.8666 7.9271 7.9271 8.5253 8.5253 8.7829 8.7829 12.3151 12.3151 12.6131 12.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2268 ( 5078 PWs) bands (ev): -22.7230 -22.7230 -20.9394 -20.9394 -20.8735 -20.8735 -20.8493 -20.8493 -20.0823 -20.0823 -20.0730 -20.0730 -10.4689 -10.4689 -10.4563 -10.4563 -9.6146 -9.6146 -9.6047 -9.6047 -9.5958 -9.5958 -8.2908 -8.2908 -4.6417 -4.6417 -4.5638 -4.5638 -4.5346 -4.5346 -2.5443 -2.5443 -2.4652 -2.4652 -2.4291 -2.4291 -1.8880 -1.8880 -1.7903 -1.7903 -1.2910 -1.2910 -1.0186 -1.0186 -0.9661 -0.9661 -0.8281 -0.8281 -0.7419 -0.7419 -0.6104 -0.6104 -0.1849 -0.1849 -0.1027 -0.1027 0.0439 0.0439 1.4696 1.4696 6.8030 6.8030 7.8942 7.8942 8.2124 8.2124 8.7285 8.7285 12.1440 12.1440 12.9519 12.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4294 ( 5055 PWs) bands (ev): -22.7051 -22.7051 -20.9579 -20.9579 -20.8820 -20.8820 -20.8392 -20.8392 -20.0969 -20.0969 -20.0703 -20.0703 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5971 -9.5971 -8.2316 -8.2316 -4.6823 -4.6823 -4.5762 -4.5762 -4.5010 -4.5010 -2.5810 -2.5810 -2.5610 -2.5610 -2.2624 -2.2624 -1.9451 -1.9451 -1.7831 -1.7831 -1.4370 -1.4370 -1.0157 -1.0157 -0.9371 -0.9371 -0.8520 -0.8520 -0.7413 -0.7413 -0.6248 -0.6248 -0.1918 -0.1918 -0.0619 -0.0619 0.0183 0.0183 1.7422 1.7422 6.4665 6.4665 7.8901 7.8901 8.2028 8.2028 8.7756 8.7756 12.0385 12.0385 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.3810 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9559 -20.9559 -20.8820 -20.8820 -20.8375 -20.8375 -20.1000 -20.1000 -20.0701 -20.0701 -10.4671 -10.4671 -10.4570 -10.4570 -9.6108 -9.6108 -9.6040 -9.6040 -9.5979 -9.5979 -8.2442 -8.2442 -4.6824 -4.6824 -4.5773 -4.5773 -4.4649 -4.4649 -2.6063 -2.6063 -2.5574 -2.5574 -2.2242 -2.2242 -1.9854 -1.9854 -1.8020 -1.8020 -1.3778 -1.3778 -1.0313 -1.0313 -0.9476 -0.9476 -0.8639 -0.8639 -0.7295 -0.7295 -0.6189 -0.6189 -0.1874 -0.1874 -0.0670 -0.0670 0.0176 0.0176 1.6931 1.6931 6.4149 6.4149 7.8377 7.8377 8.4302 8.4302 8.8372 8.8372 12.2906 12.2906 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2011-0.1784 ( 5088 PWs) bands (ev): -22.7243 -22.7243 -20.9366 -20.9366 -20.8732 -20.8732 -20.8463 -20.8463 -20.0875 -20.0875 -20.0724 -20.0724 -10.4682 -10.4682 -10.4567 -10.4567 -9.6124 -9.6124 -9.6046 -9.6046 -9.5967 -9.5967 -8.3106 -8.3106 -4.6348 -4.6348 -4.5555 -4.5555 -4.4994 -4.4994 -2.5458 -2.5458 -2.4875 -2.4875 -2.3966 -2.3966 -1.9393 -1.9393 -1.8249 -1.8249 -1.1070 -1.1070 -1.0445 -1.0445 -0.9792 -0.9792 -0.8433 -0.8433 -0.7978 -0.7978 -0.6022 -0.6022 -0.1738 -0.1738 -0.1153 -0.1153 0.0466 0.0466 1.3808 1.3808 6.7203 6.7203 7.7946 7.7946 8.5078 8.5078 8.9546 8.9546 12.4693 12.4693 12.8648 12.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4023 0.0484 ( 5083 PWs) bands (ev): -22.7158 -22.7158 -20.9555 -20.9555 -20.8777 -20.8777 -20.8359 -20.8359 -20.0942 -20.0942 -20.0656 -20.0656 -10.4680 -10.4680 -10.4564 -10.4564 -9.6124 -9.6124 -9.6039 -9.6039 -9.5961 -9.5961 -8.2725 -8.2725 -4.6754 -4.6754 -4.5736 -4.5736 -4.4922 -4.4922 -2.6302 -2.6302 -2.4687 -2.4687 -2.2644 -2.2644 -1.9031 -1.9031 -1.7586 -1.7586 -1.5650 -1.5650 -1.0305 -1.0305 -0.9474 -0.9474 -0.8320 -0.8320 -0.7361 -0.7361 -0.5365 -0.5365 -0.2211 -0.2211 -0.0648 -0.0648 0.0423 0.0423 1.6762 1.6762 6.2044 6.2044 7.9899 7.9899 8.6243 8.6243 8.9869 8.9869 11.9281 11.9281 12.3115 12.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4023 0.2510 ( 5055 PWs) bands (ev): -22.7052 -22.7052 -20.9574 -20.9574 -20.8838 -20.8838 -20.8379 -20.8379 -20.0967 -20.0967 -20.0705 -20.0705 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5970 -9.5970 -8.2316 -8.2316 -4.6668 -4.6668 -4.5965 -4.5965 -4.4978 -4.4978 -2.6049 -2.6049 -2.5297 -2.5297 -2.2401 -2.2401 -1.9891 -1.9891 -1.7873 -1.7873 -1.4143 -1.4143 -0.9871 -0.9871 -0.9218 -0.9218 -0.9029 -0.9029 -0.7376 -0.7376 -0.6234 -0.6234 -0.2069 -0.2069 -0.0466 -0.0466 0.0177 0.0177 1.7422 1.7422 6.4552 6.4552 7.8912 7.8912 8.3111 8.3111 8.6637 8.6637 12.2409 12.2409 12.6077 12.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4023 0.4536 ( 5086 PWs) bands (ev): -22.6884 -22.6884 -20.9651 -20.9651 -20.8948 -20.8948 -20.8312 -20.8312 -20.1100 -20.1100 -20.0732 -20.0732 -10.4665 -10.4665 -10.4575 -10.4575 -9.6111 -9.6111 -9.6055 -9.6055 -9.5978 -9.5978 -8.1774 -8.1774 -4.7076 -4.7076 -4.5894 -4.5894 -4.4520 -4.4520 -2.7689 -2.7689 -2.5172 -2.5172 -2.1492 -2.1492 -1.9536 -1.9536 -1.7672 -1.7672 -1.3189 -1.3189 -1.1980 -1.1980 -0.9642 -0.9642 -0.8275 -0.8275 -0.7232 -0.7232 -0.6467 -0.6467 -0.2082 -0.2082 -0.0382 -0.0382 -0.0008 -0.0008 1.8055 1.8055 6.9860 6.9860 7.4872 7.4872 7.9111 7.9111 8.5443 8.5443 12.4856 12.4856 12.9653 12.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4023-0.3568 ( 5086 PWs) bands (ev): -22.6890 -22.6890 -20.9638 -20.9638 -20.8948 -20.8948 -20.8300 -20.8300 -20.1120 -20.1120 -20.0729 -20.0729 -10.4662 -10.4662 -10.4576 -10.4576 -9.6102 -9.6102 -9.6054 -9.6054 -9.5983 -9.5983 -8.1853 -8.1853 -4.7064 -4.7064 -4.5911 -4.5911 -4.4283 -4.4283 -2.7902 -2.7902 -2.5091 -2.5091 -2.1442 -2.1442 -1.9377 -1.9377 -1.7697 -1.7697 -1.2982 -1.2982 -1.2373 -1.2373 -0.9637 -0.9637 -0.8351 -0.8351 -0.7194 -0.7194 -0.6363 -0.6363 -0.2047 -0.2047 -0.0416 -0.0416 -0.0040 -0.0040 1.7826 1.7826 6.8570 6.8570 7.5498 7.5498 8.0692 8.0692 8.5543 8.5543 12.6084 12.6084 12.9562 12.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4023-0.1542 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9557 -20.9557 -20.8837 -20.8837 -20.8359 -20.8359 -20.0996 -20.0996 -20.0705 -20.0705 -10.4671 -10.4671 -10.4570 -10.4570 -9.6109 -9.6109 -9.6040 -9.6040 -9.5979 -9.5979 -8.2441 -8.2441 -4.6590 -4.6590 -4.5919 -4.5919 -4.4784 -4.4784 -2.6208 -2.6208 -2.5336 -2.5336 -2.2320 -2.2320 -1.9602 -1.9602 -1.8124 -1.8124 -1.3826 -1.3826 -0.9952 -0.9952 -0.9438 -0.9438 -0.9173 -0.9173 -0.7226 -0.7226 -0.6254 -0.6254 -0.2009 -0.2009 -0.0526 -0.0526 0.0174 0.0174 1.7009 1.7009 6.4073 6.4073 7.8203 7.8203 8.5147 8.5147 8.7776 8.7776 12.3667 12.3667 12.6814 12.6814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0215 0.0242 ( 5070 PWs) bands (ev): -22.7345 -22.7345 -20.9310 -20.9310 -20.8694 -20.8694 -20.8473 -20.8473 -20.0810 -20.0810 -20.0702 -20.0702 -10.4693 -10.4693 -10.4561 -10.4561 -9.6150 -9.6150 -9.6050 -9.6050 -9.5951 -9.5951 -8.3386 -8.3386 -4.6296 -4.6296 -4.5480 -4.5480 -4.5174 -4.5174 -2.5884 -2.5884 -2.4882 -2.4882 -2.3749 -2.3749 -1.8603 -1.8603 -1.7746 -1.7746 -1.2175 -1.2175 -1.0565 -1.0565 -0.9824 -0.9824 -0.8562 -0.8562 -0.6926 -0.6926 -0.5376 -0.5376 -0.1953 -0.1953 -0.1271 -0.1271 0.0593 0.0593 1.2284 1.2284 6.8666 6.8666 7.9271 7.9271 8.5253 8.5253 8.7829 8.7829 12.3151 12.3151 12.6131 12.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0215 0.2268 ( 5078 PWs) bands (ev): -22.7230 -22.7230 -20.9394 -20.9394 -20.8735 -20.8735 -20.8493 -20.8493 -20.0823 -20.0823 -20.0730 -20.0730 -10.4689 -10.4689 -10.4563 -10.4563 -9.6146 -9.6146 -9.6047 -9.6047 -9.5958 -9.5958 -8.2908 -8.2908 -4.6417 -4.6417 -4.5638 -4.5638 -4.5346 -4.5346 -2.5443 -2.5443 -2.4652 -2.4652 -2.4291 -2.4291 -1.8880 -1.8880 -1.7903 -1.7903 -1.2910 -1.2910 -1.0186 -1.0186 -0.9661 -0.9661 -0.8281 -0.8281 -0.7418 -0.7418 -0.6105 -0.6105 -0.1849 -0.1849 -0.1027 -0.1027 0.0439 0.0439 1.4696 1.4696 6.8030 6.8030 7.8942 7.8942 8.2124 8.2124 8.7285 8.7285 12.1440 12.1440 12.9519 12.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0215 0.4294 ( 5055 PWs) bands (ev): -22.7052 -22.7052 -20.9574 -20.9574 -20.8838 -20.8838 -20.8379 -20.8379 -20.0966 -20.0966 -20.0706 -20.0706 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5970 -9.5970 -8.2316 -8.2316 -4.6668 -4.6668 -4.5965 -4.5965 -4.4978 -4.4978 -2.6049 -2.6049 -2.5297 -2.5297 -2.2401 -2.2401 -1.9891 -1.9891 -1.7873 -1.7873 -1.4143 -1.4143 -0.9871 -0.9871 -0.9218 -0.9218 -0.9029 -0.9029 -0.7376 -0.7376 -0.6235 -0.6235 -0.2069 -0.2069 -0.0466 -0.0466 0.0177 0.0177 1.7422 1.7422 6.4552 6.4552 7.8912 7.8912 8.3111 8.3111 8.6637 8.6637 12.2410 12.2410 12.6077 12.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0215-0.3810 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9557 -20.9557 -20.8837 -20.8837 -20.8359 -20.8359 -20.0996 -20.0996 -20.0706 -20.0706 -10.4671 -10.4671 -10.4570 -10.4570 -9.6109 -9.6109 -9.6040 -9.6040 -9.5979 -9.5979 -8.2441 -8.2441 -4.6590 -4.6590 -4.5919 -4.5919 -4.4783 -4.4783 -2.6208 -2.6208 -2.5336 -2.5336 -2.2320 -2.2320 -1.9602 -1.9602 -1.8125 -1.8125 -1.3826 -1.3826 -0.9952 -0.9952 -0.9438 -0.9438 -0.9173 -0.9173 -0.7226 -0.7226 -0.6254 -0.6254 -0.2009 -0.2009 -0.0526 -0.0526 0.0174 0.0174 1.7009 1.7009 6.4073 6.4073 7.8203 7.8203 8.5147 8.5147 8.7776 8.7776 12.3667 12.3667 12.6815 12.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0215-0.1784 ( 5088 PWs) bands (ev): -22.7243 -22.7243 -20.9366 -20.9366 -20.8732 -20.8732 -20.8463 -20.8463 -20.0875 -20.0875 -20.0724 -20.0724 -10.4682 -10.4682 -10.4567 -10.4567 -9.6124 -9.6124 -9.6046 -9.6046 -9.5967 -9.5967 -8.3106 -8.3106 -4.6349 -4.6349 -4.5555 -4.5555 -4.4993 -4.4993 -2.5458 -2.5458 -2.4875 -2.4875 -2.3966 -2.3966 -1.9392 -1.9392 -1.8249 -1.8249 -1.1070 -1.1070 -1.0445 -1.0445 -0.9792 -0.9792 -0.8433 -0.8433 -0.7978 -0.7978 -0.6022 -0.6022 -0.1738 -0.1738 -0.1153 -0.1153 0.0466 0.0466 1.3808 1.3808 6.7203 6.7203 7.7946 7.7946 8.5078 8.5078 8.9546 8.9546 12.4693 12.4693 12.8648 12.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2226 0.0484 ( 5078 PWs) bands (ev): -22.7230 -22.7230 -20.9394 -20.9394 -20.8735 -20.8735 -20.8493 -20.8493 -20.0823 -20.0823 -20.0730 -20.0730 -10.4689 -10.4689 -10.4563 -10.4563 -9.6146 -9.6146 -9.6047 -9.6047 -9.5958 -9.5958 -8.2908 -8.2908 -4.6417 -4.6417 -4.5638 -4.5638 -4.5346 -4.5346 -2.5443 -2.5443 -2.4652 -2.4652 -2.4291 -2.4291 -1.8880 -1.8880 -1.7903 -1.7903 -1.2910 -1.2910 -1.0186 -1.0186 -0.9661 -0.9661 -0.8281 -0.8281 -0.7419 -0.7419 -0.6104 -0.6104 -0.1850 -0.1850 -0.1027 -0.1027 0.0439 0.0439 1.4696 1.4696 6.8030 6.8030 7.8942 7.8942 8.2124 8.2124 8.7285 8.7285 12.1440 12.1440 12.9519 12.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2226 0.2510 ( 5027 PWs) bands (ev): -22.7111 -22.7111 -20.9470 -20.9470 -20.8720 -20.8720 -20.8585 -20.8585 -20.0793 -20.0793 -20.0792 -20.0792 -10.4687 -10.4687 -10.4554 -10.4554 -9.6155 -9.6155 -9.6035 -9.6035 -9.5945 -9.5945 -8.2421 -8.2421 -4.6661 -4.6661 -4.5829 -4.5829 -4.5590 -4.5590 -2.5618 -2.5618 -2.4680 -2.4680 -2.4531 -2.4531 -1.8019 -1.8019 -1.8007 -1.8007 -1.2986 -1.2986 -0.9618 -0.9618 -0.9539 -0.9539 -0.8172 -0.8172 -0.7606 -0.7606 -0.7345 -0.7345 -0.1257 -0.1257 -0.1009 -0.1009 0.0159 0.0159 1.5482 1.5482 7.0202 7.0202 7.8077 7.8077 8.1567 8.1567 8.2005 8.2005 12.7590 12.7590 12.9896 12.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2226 0.4536 ( 5065 PWs) bands (ev): -22.6943 -22.6943 -20.9612 -20.9612 -20.8816 -20.8816 -20.8476 -20.8476 -20.0972 -20.0972 -20.0765 -20.0765 -10.4675 -10.4675 -10.4558 -10.4558 -9.6130 -9.6130 -9.6027 -9.6027 -9.5959 -9.5959 -8.1956 -8.1956 -4.6988 -4.6988 -4.6036 -4.6036 -4.5030 -4.5030 -2.6733 -2.6733 -2.4993 -2.4993 -2.2524 -2.2524 -1.8999 -1.8999 -1.7895 -1.7895 -1.3311 -1.3311 -0.9902 -0.9902 -0.9485 -0.9485 -0.8743 -0.8743 -0.7453 -0.7453 -0.7317 -0.7317 -0.1322 -0.1322 -0.0603 -0.0603 -0.0053 -0.0053 1.6780 1.6780 6.7989 6.7989 7.7851 7.7851 8.1496 8.1496 8.3126 8.3126 12.6337 12.6337 12.8343 12.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2226-0.3568 ( 5071 PWs) bands (ev): -22.6959 -22.6959 -20.9581 -20.9581 -20.8809 -20.8809 -20.8441 -20.8441 -20.1019 -20.1019 -20.0775 -20.0775 -10.4665 -10.4665 -10.4566 -10.4566 -9.6102 -9.6102 -9.6032 -9.6032 -9.5976 -9.5976 -8.2169 -8.2169 -4.6793 -4.6793 -4.5971 -4.5971 -4.4559 -4.4559 -2.6623 -2.6623 -2.4820 -2.4820 -2.2477 -2.2477 -1.9679 -1.9679 -1.8413 -1.8413 -1.2498 -1.2498 -1.0693 -1.0693 -0.9515 -0.9515 -0.8888 -0.8888 -0.7342 -0.7342 -0.6977 -0.6977 -0.1333 -0.1333 -0.0758 -0.0758 -0.0080 -0.0080 1.6934 1.6934 6.5994 6.5994 7.7357 7.7357 8.3059 8.3059 8.6589 8.6589 12.5985 12.5985 12.7854 12.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2226-0.1542 ( 5085 PWs) bands (ev): -22.7138 -22.7138 -20.9429 -20.9429 -20.8685 -20.8685 -20.8544 -20.8544 -20.0866 -20.0866 -20.0810 -20.0810 -10.4674 -10.4674 -10.4570 -10.4570 -9.6110 -9.6110 -9.6047 -9.6047 -9.5975 -9.5975 -8.2755 -8.2755 -4.6375 -4.6375 -4.5617 -4.5617 -4.4981 -4.4981 -2.5195 -2.5195 -2.4483 -2.4483 -2.4185 -2.4185 -1.9510 -1.9510 -1.9200 -1.9200 -1.1732 -1.1732 -0.9853 -0.9853 -0.9665 -0.9665 -0.8181 -0.8181 -0.7654 -0.7654 -0.7301 -0.7301 -0.1523 -0.1523 -0.1088 -0.1088 0.0254 0.0254 1.5556 1.5556 6.6827 6.6827 7.8122 7.8122 8.2737 8.2737 8.8493 8.8493 12.4978 12.4978 12.8489 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4238 0.0726 ( 5055 PWs) bands (ev): -22.7051 -22.7051 -20.9579 -20.9579 -20.8819 -20.8819 -20.8393 -20.8393 -20.0969 -20.0969 -20.0703 -20.0703 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5971 -9.5971 -8.2316 -8.2316 -4.6823 -4.6823 -4.5762 -4.5762 -4.5010 -4.5010 -2.5810 -2.5810 -2.5610 -2.5610 -2.2624 -2.2624 -1.9451 -1.9451 -1.7831 -1.7831 -1.4370 -1.4370 -1.0157 -1.0157 -0.9371 -0.9371 -0.8520 -0.8520 -0.7413 -0.7413 -0.6248 -0.6248 -0.1918 -0.1918 -0.0619 -0.0619 0.0183 0.0183 1.7422 1.7422 6.4665 6.4665 7.8901 7.8901 8.2028 8.2028 8.7756 8.7756 12.0385 12.0385 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4238 0.2753 ( 5065 PWs) bands (ev): -22.6943 -22.6943 -20.9612 -20.9612 -20.8816 -20.8816 -20.8477 -20.8477 -20.0972 -20.0972 -20.0764 -20.0764 -10.4675 -10.4675 -10.4558 -10.4558 -9.6130 -9.6130 -9.6027 -9.6027 -9.5959 -9.5959 -8.1956 -8.1956 -4.6988 -4.6988 -4.6036 -4.6036 -4.5030 -4.5030 -2.6733 -2.6733 -2.4993 -2.4993 -2.2524 -2.2524 -1.8999 -1.8999 -1.7894 -1.7894 -1.3310 -1.3310 -0.9902 -0.9902 -0.9485 -0.9485 -0.8743 -0.8743 -0.7453 -0.7453 -0.7317 -0.7317 -0.1322 -0.1322 -0.0602 -0.0602 -0.0053 -0.0053 1.6780 1.6780 6.7989 6.7989 7.7851 7.7851 8.1496 8.1496 8.3126 8.3126 12.6337 12.6337 12.8343 12.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4238 0.4779 ( 5051 PWs) bands (ev): -22.6782 -22.6782 -20.9687 -20.9687 -20.8856 -20.8856 -20.8447 -20.8447 -20.1082 -20.1082 -20.0840 -20.0840 -10.4661 -10.4661 -10.4557 -10.4557 -9.6111 -9.6111 -9.6022 -9.6022 -9.5960 -9.5960 -8.1591 -8.1591 -4.7369 -4.7369 -4.5752 -4.5752 -4.4551 -4.4551 -2.7654 -2.7654 -2.4422 -2.4422 -2.1915 -2.1915 -1.9365 -1.9365 -1.7895 -1.7895 -1.2673 -1.2673 -1.1901 -1.1901 -0.9133 -0.9133 -0.8581 -0.8581 -0.8123 -0.8123 -0.6725 -0.6725 -0.1329 -0.1329 -0.0558 -0.0558 -0.0113 -0.0113 1.7065 1.7065 7.3058 7.3058 7.4790 7.4790 7.7561 7.7561 8.3026 8.3026 12.7252 12.7252 12.8584 12.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4238-0.3326 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9667 -20.9667 -20.8842 -20.8842 -20.8423 -20.8423 -20.1108 -20.1108 -20.0861 -20.0861 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6034 -9.6034 -9.5978 -9.5978 -8.1734 -8.1734 -4.7151 -4.7151 -4.5550 -4.5550 -4.4297 -4.4297 -2.7389 -2.7389 -2.4505 -2.4505 -2.2098 -2.2098 -1.9587 -1.9587 -1.8500 -1.8500 -1.2726 -1.2726 -1.2069 -1.2069 -0.9136 -0.9136 -0.8727 -0.8727 -0.8052 -0.8052 -0.6371 -0.6371 -0.1456 -0.1456 -0.0652 -0.0652 -0.0240 -0.0240 1.7929 1.7929 6.9356 6.9356 7.5880 7.5880 7.9873 7.9873 8.3912 8.3912 12.4366 12.4366 12.9129 12.9129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4238-0.1300 ( 5067 PWs) bands (ev): -22.6962 -22.6962 -20.9586 -20.9586 -20.8773 -20.8773 -20.8453 -20.8453 -20.0993 -20.0993 -20.0817 -20.0817 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6046 -9.6046 -9.5985 -9.5985 -8.2179 -8.2179 -4.6630 -4.6630 -4.5514 -4.5514 -4.4901 -4.4901 -2.5803 -2.5803 -2.4881 -2.4881 -2.2788 -2.2788 -2.0080 -2.0080 -1.9252 -1.9252 -1.3515 -1.3515 -0.9517 -0.9517 -0.9328 -0.9328 -0.8790 -0.8790 -0.7681 -0.7681 -0.6926 -0.6926 -0.1781 -0.1781 -0.0562 -0.0562 -0.0108 -0.0108 1.8101 1.8101 6.5537 6.5537 7.8314 7.8314 8.1818 8.1818 8.5762 8.5762 12.3964 12.3964 12.8186 12.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3808-0.0242 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9559 -20.9559 -20.8819 -20.8819 -20.8375 -20.8375 -20.1000 -20.1000 -20.0701 -20.0701 -10.4671 -10.4671 -10.4570 -10.4570 -9.6108 -9.6108 -9.6040 -9.6040 -9.5979 -9.5979 -8.2442 -8.2442 -4.6824 -4.6824 -4.5773 -4.5773 -4.4649 -4.4649 -2.6063 -2.6063 -2.5574 -2.5574 -2.2242 -2.2242 -1.9854 -1.9854 -1.8020 -1.8020 -1.3778 -1.3778 -1.0313 -1.0313 -0.9476 -0.9476 -0.8639 -0.8639 -0.7295 -0.7295 -0.6189 -0.6189 -0.1874 -0.1874 -0.0670 -0.0670 0.0176 0.0176 1.6931 1.6931 6.4149 6.4149 7.8377 7.8377 8.4302 8.4302 8.8372 8.8372 12.2906 12.2906 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3808 0.1784 ( 5071 PWs) bands (ev): -22.6959 -22.6959 -20.9581 -20.9581 -20.8809 -20.8809 -20.8441 -20.8441 -20.1019 -20.1019 -20.0775 -20.0775 -10.4665 -10.4665 -10.4566 -10.4566 -9.6102 -9.6102 -9.6032 -9.6032 -9.5976 -9.5976 -8.2169 -8.2169 -4.6793 -4.6793 -4.5971 -4.5971 -4.4559 -4.4559 -2.6623 -2.6623 -2.4820 -2.4820 -2.2478 -2.2478 -1.9679 -1.9679 -1.8413 -1.8413 -1.2498 -1.2498 -1.0693 -1.0693 -0.9515 -0.9515 -0.8888 -0.8888 -0.7342 -0.7342 -0.6977 -0.6977 -0.1333 -0.1333 -0.0758 -0.0758 -0.0080 -0.0080 1.6934 1.6934 6.5994 6.5994 7.7357 7.7357 8.3059 8.3059 8.6589 8.6589 12.5985 12.5985 12.7853 12.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3808 0.3810 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9666 -20.9666 -20.8837 -20.8837 -20.8429 -20.8429 -20.1110 -20.1110 -20.0858 -20.0858 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6035 -9.6035 -9.5977 -9.5977 -8.1735 -8.1735 -4.7187 -4.7187 -4.5612 -4.5612 -4.4184 -4.4184 -2.7350 -2.7350 -2.4314 -2.4314 -2.2081 -2.2081 -2.0127 -2.0127 -1.8422 -1.8422 -1.2817 -1.2817 -1.1849 -1.1849 -0.9055 -0.9055 -0.8703 -0.8703 -0.8059 -0.8059 -0.6367 -0.6367 -0.1502 -0.1502 -0.0646 -0.0646 -0.0206 -0.0206 1.7913 1.7913 6.9202 6.9202 7.5598 7.5598 8.0762 8.0762 8.3482 8.3482 12.6331 12.6331 12.8582 12.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3808-0.4294 ( 5065 PWs) bands (ev): -22.6797 -22.6797 -20.9667 -20.9667 -20.8823 -20.8823 -20.8431 -20.8431 -20.1095 -20.1095 -20.0884 -20.0884 -10.4649 -10.4649 -10.4572 -10.4572 -9.6079 -9.6079 -9.6047 -9.6047 -9.5980 -9.5980 -8.1743 -8.1743 -4.7073 -4.7073 -4.5307 -4.5307 -4.4426 -4.4426 -2.6767 -2.6767 -2.4811 -2.4811 -2.2101 -2.2101 -1.9998 -1.9998 -1.9265 -1.9265 -1.2811 -1.2811 -1.1642 -1.1642 -0.9066 -0.9066 -0.8699 -0.8699 -0.8029 -0.8029 -0.6331 -0.6331 -0.1653 -0.1653 -0.0677 -0.0677 -0.0198 -0.0198 1.8616 1.8616 6.8884 6.8884 7.5920 7.5920 8.0685 8.0685 8.2672 8.2672 12.5132 12.5132 12.7750 12.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3808-0.2268 ( 5067 PWs) bands (ev): -22.6963 -22.6963 -20.9585 -20.9585 -20.8769 -20.8769 -20.8459 -20.8459 -20.0995 -20.0995 -20.0814 -20.0814 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6047 -9.6047 -9.5984 -9.5984 -8.2179 -8.2179 -4.6694 -4.6694 -4.5631 -4.5631 -4.4694 -4.4694 -2.5727 -2.5727 -2.4979 -2.4979 -2.2304 -2.2304 -2.0888 -2.0888 -1.9180 -1.9180 -1.3306 -1.3306 -0.9486 -0.9486 -0.9280 -0.9280 -0.8894 -0.8894 -0.7550 -0.7550 -0.6939 -0.6939 -0.1806 -0.1806 -0.0556 -0.0556 -0.0101 -0.0101 1.8054 1.8054 6.5407 6.5407 7.8732 7.8732 8.2293 8.2293 8.4912 8.4912 12.5345 12.5345 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1797 0.0000 ( 5088 PWs) bands (ev): -22.7243 -22.7243 -20.9366 -20.9366 -20.8732 -20.8732 -20.8463 -20.8463 -20.0875 -20.0875 -20.0724 -20.0724 -10.4682 -10.4682 -10.4567 -10.4567 -9.6124 -9.6124 -9.6046 -9.6046 -9.5967 -9.5967 -8.3106 -8.3106 -4.6349 -4.6349 -4.5555 -4.5555 -4.4993 -4.4993 -2.5458 -2.5458 -2.4875 -2.4875 -2.3966 -2.3966 -1.9392 -1.9392 -1.8249 -1.8249 -1.1070 -1.1070 -1.0444 -1.0444 -0.9792 -0.9792 -0.8433 -0.8433 -0.7978 -0.7978 -0.6022 -0.6022 -0.1738 -0.1738 -0.1152 -0.1152 0.0466 0.0466 1.3808 1.3808 6.7203 6.7203 7.7946 7.7946 8.5078 8.5078 8.9546 8.9546 12.4693 12.4693 12.8648 12.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1797 0.2026 ( 5085 PWs) bands (ev): -22.7138 -22.7138 -20.9429 -20.9429 -20.8685 -20.8685 -20.8544 -20.8544 -20.0866 -20.0866 -20.0810 -20.0810 -10.4674 -10.4674 -10.4570 -10.4570 -9.6110 -9.6110 -9.6047 -9.6047 -9.5975 -9.5975 -8.2755 -8.2755 -4.6375 -4.6375 -4.5617 -4.5617 -4.4981 -4.4981 -2.5195 -2.5195 -2.4483 -2.4483 -2.4185 -2.4185 -1.9510 -1.9510 -1.9200 -1.9200 -1.1732 -1.1732 -0.9853 -0.9853 -0.9664 -0.9664 -0.8181 -0.8181 -0.7654 -0.7654 -0.7301 -0.7301 -0.1523 -0.1523 -0.1088 -0.1088 0.0254 0.0254 1.5556 1.5556 6.6827 6.6827 7.8122 7.8122 8.2737 8.2737 8.8493 8.8493 12.4978 12.4978 12.8489 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1797 0.4052 ( 5067 PWs) bands (ev): -22.6963 -22.6963 -20.9584 -20.9584 -20.8769 -20.8769 -20.8459 -20.8459 -20.0995 -20.0995 -20.0814 -20.0814 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6047 -9.6047 -9.5984 -9.5984 -8.2179 -8.2179 -4.6694 -4.6694 -4.5631 -4.5631 -4.4694 -4.4694 -2.5727 -2.5727 -2.4979 -2.4979 -2.2304 -2.2304 -2.0888 -2.0888 -1.9180 -1.9180 -1.3306 -1.3306 -0.9486 -0.9486 -0.9280 -0.9280 -0.8894 -0.8894 -0.7551 -0.7551 -0.6939 -0.6939 -0.1806 -0.1806 -0.0556 -0.0556 -0.0101 -0.0101 1.8054 1.8054 6.5407 6.5407 7.8732 7.8732 8.2293 8.2293 8.4912 8.4912 12.5345 12.5345 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1797-0.4052 ( 5067 PWs) bands (ev): -22.6962 -22.6962 -20.9586 -20.9586 -20.8773 -20.8773 -20.8453 -20.8453 -20.0992 -20.0992 -20.0818 -20.0818 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6046 -9.6046 -9.5985 -9.5985 -8.2179 -8.2179 -4.6630 -4.6630 -4.5514 -4.5514 -4.4901 -4.4901 -2.5803 -2.5803 -2.4881 -2.4881 -2.2788 -2.2788 -2.0080 -2.0080 -1.9252 -1.9252 -1.3515 -1.3515 -0.9516 -0.9516 -0.9328 -0.9328 -0.8790 -0.8790 -0.7681 -0.7681 -0.6926 -0.6926 -0.1781 -0.1781 -0.0563 -0.0563 -0.0108 -0.0108 1.8101 1.8101 6.5537 6.5537 7.8314 7.8314 8.1818 8.1818 8.5762 8.5762 12.3964 12.3964 12.8186 12.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1797-0.2026 ( 5085 PWs) bands (ev): -22.7138 -22.7138 -20.9429 -20.9429 -20.8685 -20.8685 -20.8544 -20.8544 -20.0866 -20.0866 -20.0810 -20.0810 -10.4674 -10.4674 -10.4570 -10.4570 -9.6110 -9.6110 -9.6047 -9.6047 -9.5975 -9.5975 -8.2755 -8.2755 -4.6375 -4.6375 -4.5617 -4.5617 -4.4981 -4.4981 -2.5195 -2.5195 -2.4483 -2.4483 -2.4185 -2.4185 -1.9510 -1.9510 -1.9200 -1.9200 -1.1732 -1.1732 -0.9853 -0.9853 -0.9664 -0.9664 -0.8181 -0.8181 -0.7654 -0.7654 -0.7301 -0.7301 -0.1523 -0.1523 -0.1088 -0.1088 0.0254 0.0254 1.5556 1.5556 6.6827 6.6827 7.8122 7.8122 8.2737 8.2737 8.8493 8.8493 12.4978 12.4978 12.8489 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0430 0.0484 ( 5083 PWs) bands (ev): -22.7158 -22.7158 -20.9554 -20.9554 -20.8777 -20.8777 -20.8359 -20.8359 -20.0941 -20.0941 -20.0656 -20.0656 -10.4680 -10.4680 -10.4564 -10.4564 -9.6124 -9.6124 -9.6039 -9.6039 -9.5961 -9.5961 -8.2725 -8.2725 -4.6754 -4.6754 -4.5736 -4.5736 -4.4922 -4.4922 -2.6302 -2.6302 -2.4687 -2.4687 -2.2644 -2.2644 -1.9031 -1.9031 -1.7586 -1.7586 -1.5650 -1.5650 -1.0305 -1.0305 -0.9473 -0.9473 -0.8320 -0.8320 -0.7361 -0.7361 -0.5366 -0.5366 -0.2211 -0.2211 -0.0647 -0.0647 0.0423 0.0423 1.6762 1.6762 6.2044 6.2044 7.9899 7.9899 8.6243 8.6243 8.9869 8.9869 11.9281 11.9281 12.3115 12.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0430 0.2510 ( 5055 PWs) bands (ev): -22.7051 -22.7051 -20.9579 -20.9579 -20.8820 -20.8820 -20.8392 -20.8392 -20.0969 -20.0969 -20.0703 -20.0703 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5971 -9.5971 -8.2316 -8.2316 -4.6823 -4.6823 -4.5762 -4.5762 -4.5010 -4.5010 -2.5810 -2.5810 -2.5611 -2.5611 -2.2624 -2.2624 -1.9451 -1.9451 -1.7831 -1.7831 -1.4370 -1.4370 -1.0157 -1.0157 -0.9371 -0.9371 -0.8520 -0.8520 -0.7413 -0.7413 -0.6248 -0.6248 -0.1918 -0.1918 -0.0619 -0.0619 0.0183 0.0183 1.7422 1.7422 6.4665 6.4665 7.8901 7.8901 8.2028 8.2028 8.7756 8.7756 12.0385 12.0385 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0430 0.4536 ( 5086 PWs) bands (ev): -22.6884 -22.6884 -20.9651 -20.9651 -20.8948 -20.8948 -20.8312 -20.8312 -20.1099 -20.1099 -20.0732 -20.0732 -10.4665 -10.4665 -10.4575 -10.4575 -9.6111 -9.6111 -9.6055 -9.6055 -9.5978 -9.5978 -8.1774 -8.1774 -4.7077 -4.7077 -4.5894 -4.5894 -4.4520 -4.4520 -2.7689 -2.7689 -2.5172 -2.5172 -2.1492 -2.1492 -1.9536 -1.9536 -1.7672 -1.7672 -1.3189 -1.3189 -1.1980 -1.1980 -0.9642 -0.9642 -0.8275 -0.8275 -0.7232 -0.7232 -0.6468 -0.6468 -0.2082 -0.2082 -0.0382 -0.0382 -0.0009 -0.0009 1.8055 1.8055 6.9860 6.9860 7.4872 7.4872 7.9111 7.9111 8.5443 8.5443 12.4856 12.4856 12.9653 12.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0430-0.3568 ( 5086 PWs) bands (ev): -22.6890 -22.6890 -20.9638 -20.9638 -20.8948 -20.8948 -20.8300 -20.8300 -20.1120 -20.1120 -20.0730 -20.0730 -10.4662 -10.4662 -10.4576 -10.4576 -9.6102 -9.6102 -9.6054 -9.6054 -9.5983 -9.5983 -8.1853 -8.1853 -4.7064 -4.7064 -4.5911 -4.5911 -4.4282 -4.4282 -2.7902 -2.7902 -2.5091 -2.5091 -2.1442 -2.1442 -1.9377 -1.9377 -1.7698 -1.7698 -1.2981 -1.2981 -1.2373 -1.2373 -0.9637 -0.9637 -0.8351 -0.8351 -0.7194 -0.7194 -0.6363 -0.6363 -0.2047 -0.2047 -0.0416 -0.0416 -0.0040 -0.0040 1.7826 1.7826 6.8570 6.8570 7.5498 7.5498 8.0692 8.0692 8.5543 8.5543 12.6084 12.6084 12.9562 12.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0430-0.1542 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9559 -20.9559 -20.8820 -20.8820 -20.8375 -20.8375 -20.1000 -20.1000 -20.0702 -20.0702 -10.4671 -10.4671 -10.4570 -10.4570 -9.6108 -9.6108 -9.6040 -9.6040 -9.5979 -9.5979 -8.2442 -8.2442 -4.6824 -4.6824 -4.5773 -4.5773 -4.4649 -4.4649 -2.6063 -2.6063 -2.5574 -2.5574 -2.2242 -2.2242 -1.9854 -1.9854 -1.8021 -1.8021 -1.3778 -1.3778 -1.0313 -1.0313 -0.9476 -0.9476 -0.8639 -0.8639 -0.7295 -0.7295 -0.6189 -0.6189 -0.1874 -0.1874 -0.0670 -0.0670 0.0176 0.0176 1.6931 1.6931 6.4149 6.4149 7.8377 7.8377 8.4302 8.4302 8.8372 8.8372 12.2906 12.2906 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2441 0.0726 ( 5055 PWs) bands (ev): -22.7052 -22.7052 -20.9574 -20.9574 -20.8838 -20.8838 -20.8379 -20.8379 -20.0967 -20.0967 -20.0706 -20.0706 -10.4674 -10.4674 -10.4566 -10.4566 -9.6119 -9.6119 -9.6042 -9.6042 -9.5970 -9.5970 -8.2316 -8.2316 -4.6668 -4.6668 -4.5965 -4.5965 -4.4978 -4.4978 -2.6049 -2.6049 -2.5297 -2.5297 -2.2401 -2.2401 -1.9891 -1.9891 -1.7873 -1.7873 -1.4143 -1.4143 -0.9871 -0.9871 -0.9218 -0.9218 -0.9029 -0.9029 -0.7376 -0.7376 -0.6235 -0.6235 -0.2069 -0.2069 -0.0466 -0.0466 0.0177 0.0177 1.7422 1.7422 6.4552 6.4552 7.8912 7.8912 8.3111 8.3111 8.6637 8.6637 12.2409 12.2409 12.6077 12.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2441 0.2753 ( 5065 PWs) bands (ev): -22.6943 -22.6943 -20.9612 -20.9612 -20.8816 -20.8816 -20.8476 -20.8476 -20.0972 -20.0972 -20.0765 -20.0765 -10.4675 -10.4675 -10.4558 -10.4558 -9.6130 -9.6130 -9.6027 -9.6027 -9.5959 -9.5959 -8.1956 -8.1956 -4.6988 -4.6988 -4.6036 -4.6036 -4.5030 -4.5030 -2.6733 -2.6733 -2.4993 -2.4993 -2.2524 -2.2524 -1.8999 -1.8999 -1.7895 -1.7895 -1.3311 -1.3311 -0.9902 -0.9902 -0.9485 -0.9485 -0.8743 -0.8743 -0.7453 -0.7453 -0.7317 -0.7317 -0.1322 -0.1322 -0.0602 -0.0602 -0.0053 -0.0053 1.6780 1.6780 6.7989 6.7989 7.7851 7.7851 8.1496 8.1496 8.3126 8.3126 12.6337 12.6337 12.8343 12.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2441 0.4779 ( 5051 PWs) bands (ev): -22.6782 -22.6782 -20.9687 -20.9687 -20.8856 -20.8856 -20.8447 -20.8447 -20.1081 -20.1081 -20.0840 -20.0840 -10.4661 -10.4661 -10.4557 -10.4557 -9.6111 -9.6111 -9.6022 -9.6022 -9.5960 -9.5960 -8.1591 -8.1591 -4.7369 -4.7369 -4.5752 -4.5752 -4.4551 -4.4551 -2.7654 -2.7654 -2.4422 -2.4422 -2.1914 -2.1914 -1.9365 -1.9365 -1.7895 -1.7895 -1.2673 -1.2673 -1.1901 -1.1901 -0.9133 -0.9133 -0.8581 -0.8581 -0.8123 -0.8123 -0.6725 -0.6725 -0.1329 -0.1329 -0.0558 -0.0558 -0.0113 -0.0113 1.7065 1.7065 7.3058 7.3058 7.4790 7.4790 7.7561 7.7561 8.3026 8.3026 12.7252 12.7252 12.8584 12.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2441-0.3326 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9666 -20.9666 -20.8837 -20.8837 -20.8429 -20.8429 -20.1110 -20.1110 -20.0858 -20.0858 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6035 -9.6035 -9.5977 -9.5977 -8.1735 -8.1735 -4.7187 -4.7187 -4.5612 -4.5612 -4.4184 -4.4184 -2.7350 -2.7350 -2.4315 -2.4315 -2.2081 -2.2081 -2.0127 -2.0127 -1.8422 -1.8422 -1.2817 -1.2817 -1.1849 -1.1849 -0.9055 -0.9055 -0.8703 -0.8703 -0.8059 -0.8059 -0.6367 -0.6367 -0.1502 -0.1502 -0.0646 -0.0646 -0.0206 -0.0206 1.7913 1.7913 6.9202 6.9202 7.5598 7.5598 8.0762 8.0762 8.3482 8.3482 12.6331 12.6331 12.8582 12.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2441-0.1300 ( 5067 PWs) bands (ev): -22.6963 -22.6963 -20.9584 -20.9584 -20.8769 -20.8769 -20.8459 -20.8459 -20.0995 -20.0995 -20.0814 -20.0814 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6047 -9.6047 -9.5984 -9.5984 -8.2179 -8.2179 -4.6694 -4.6694 -4.5631 -4.5631 -4.4694 -4.4694 -2.5727 -2.5727 -2.4979 -2.4979 -2.2304 -2.2304 -2.0888 -2.0888 -1.9180 -1.9180 -1.3306 -1.3306 -0.9486 -0.9486 -0.9280 -0.9280 -0.8893 -0.8893 -0.7551 -0.7551 -0.6939 -0.6939 -0.1806 -0.1806 -0.0556 -0.0556 -0.0101 -0.0101 1.8054 1.8054 6.5407 6.5407 7.8732 7.8732 8.2293 8.2293 8.4912 8.4912 12.5345 12.5345 12.7490 12.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4453 0.0969 ( 5086 PWs) bands (ev): -22.6884 -22.6884 -20.9651 -20.9651 -20.8948 -20.8948 -20.8313 -20.8313 -20.1100 -20.1100 -20.0732 -20.0732 -10.4665 -10.4665 -10.4575 -10.4575 -9.6111 -9.6111 -9.6055 -9.6055 -9.5978 -9.5978 -8.1774 -8.1774 -4.7077 -4.7077 -4.5894 -4.5894 -4.4520 -4.4520 -2.7689 -2.7689 -2.5172 -2.5172 -2.1492 -2.1492 -1.9536 -1.9536 -1.7672 -1.7672 -1.3189 -1.3189 -1.1980 -1.1980 -0.9642 -0.9642 -0.8275 -0.8275 -0.7232 -0.7232 -0.6468 -0.6468 -0.2082 -0.2082 -0.0382 -0.0382 -0.0008 -0.0008 1.8055 1.8055 6.9860 6.9860 7.4872 7.4872 7.9111 7.9111 8.5443 8.5443 12.4856 12.4856 12.9653 12.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4453 0.2995 ( 5051 PWs) bands (ev): -22.6782 -22.6782 -20.9687 -20.9687 -20.8856 -20.8856 -20.8447 -20.8447 -20.1082 -20.1082 -20.0840 -20.0840 -10.4661 -10.4661 -10.4557 -10.4557 -9.6111 -9.6111 -9.6022 -9.6022 -9.5960 -9.5960 -8.1591 -8.1591 -4.7369 -4.7369 -4.5752 -4.5752 -4.4551 -4.4551 -2.7654 -2.7654 -2.4422 -2.4422 -2.1915 -2.1915 -1.9366 -1.9366 -1.7895 -1.7895 -1.2673 -1.2673 -1.1901 -1.1901 -0.9133 -0.9133 -0.8581 -0.8581 -0.8122 -0.8122 -0.6725 -0.6725 -0.1329 -0.1329 -0.0558 -0.0558 -0.0112 -0.0112 1.7065 1.7065 7.3058 7.3058 7.4790 7.4790 7.7561 7.7561 8.3026 8.3026 12.7252 12.7252 12.8584 12.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4453 0.5021 ( 5054 PWs) bands (ev): -22.6629 -22.6629 -20.9752 -20.9752 -20.8715 -20.8715 -20.8575 -20.8575 -20.1068 -20.1068 -20.1067 -20.1067 -10.4646 -10.4646 -10.4546 -10.4546 -9.6082 -9.6082 -9.6004 -9.6004 -9.5942 -9.5942 -8.1448 -8.1448 -4.7793 -4.7793 -4.4835 -4.4835 -4.4310 -4.4310 -2.7542 -2.7542 -2.3253 -2.3253 -2.2968 -2.2968 -1.8836 -1.8836 -1.8667 -1.8667 -1.2729 -1.2729 -1.1732 -1.1732 -1.1494 -1.1494 -0.8165 -0.8165 -0.8013 -0.8013 -0.6168 -0.6168 -0.1207 -0.1207 -0.0447 -0.0447 -0.0228 -0.0228 1.6948 1.6948 7.2673 7.2673 7.5605 7.5605 7.8639 7.8639 8.1048 8.1048 12.5185 12.5185 12.6288 12.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4453-0.3083 ( 5090 PWs) bands (ev): -22.6639 -22.6639 -20.9737 -20.9737 -20.8701 -20.8701 -20.8560 -20.8560 -20.1096 -20.1096 -20.1076 -20.1076 -10.4640 -10.4640 -10.4557 -10.4557 -9.6064 -9.6064 -9.6014 -9.6014 -9.5963 -9.5963 -8.1544 -8.1544 -4.7617 -4.7617 -4.4674 -4.4674 -4.4071 -4.4071 -2.7158 -2.7158 -2.3594 -2.3594 -2.3140 -2.3140 -1.9416 -1.9416 -1.8802 -1.8802 -1.2817 -1.2817 -1.1947 -1.1947 -1.1433 -1.1433 -0.8155 -0.8155 -0.7991 -0.7991 -0.5813 -0.5813 -0.1310 -0.1310 -0.0650 -0.0650 -0.0339 -0.0339 1.7955 1.7955 7.0456 7.0456 7.5765 7.5765 7.8829 7.8829 8.2877 8.2877 12.4011 12.4011 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4453-0.1057 ( 5065 PWs) bands (ev): -22.6797 -22.6797 -20.9667 -20.9667 -20.8823 -20.8823 -20.8431 -20.8431 -20.1095 -20.1095 -20.0884 -20.0884 -10.4649 -10.4649 -10.4572 -10.4572 -9.6079 -9.6079 -9.6047 -9.6047 -9.5980 -9.5980 -8.1743 -8.1743 -4.7074 -4.7074 -4.5307 -4.5307 -4.4426 -4.4426 -2.6767 -2.6767 -2.4812 -2.4812 -2.2101 -2.2101 -1.9998 -1.9998 -1.9265 -1.9265 -1.2811 -1.2811 -1.1642 -1.1642 -0.9066 -0.9066 -0.8699 -0.8699 -0.8029 -0.8029 -0.6331 -0.6331 -0.1653 -0.1653 -0.0677 -0.0677 -0.0198 -0.0198 1.8616 1.8616 6.8884 6.8884 7.5920 7.5920 8.0685 8.0685 8.2672 8.2672 12.5132 12.5132 12.7751 12.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3593 0.0000 ( 5086 PWs) bands (ev): -22.6890 -22.6890 -20.9638 -20.9638 -20.8948 -20.8948 -20.8301 -20.8301 -20.1120 -20.1120 -20.0729 -20.0729 -10.4662 -10.4662 -10.4576 -10.4576 -9.6102 -9.6102 -9.6054 -9.6054 -9.5983 -9.5983 -8.1853 -8.1853 -4.7064 -4.7064 -4.5911 -4.5911 -4.4283 -4.4283 -2.7902 -2.7902 -2.5091 -2.5091 -2.1442 -2.1442 -1.9377 -1.9377 -1.7697 -1.7697 -1.2982 -1.2982 -1.2373 -1.2373 -0.9637 -0.9637 -0.8351 -0.8351 -0.7194 -0.7194 -0.6363 -0.6363 -0.2047 -0.2047 -0.0416 -0.0416 -0.0040 -0.0040 1.7826 1.7826 6.8570 6.8570 7.5498 7.5498 8.0692 8.0692 8.5543 8.5543 12.6084 12.6084 12.9562 12.9562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3593 0.2026 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9667 -20.9667 -20.8842 -20.8842 -20.8423 -20.8423 -20.1108 -20.1108 -20.0860 -20.0860 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6034 -9.6034 -9.5978 -9.5978 -8.1734 -8.1734 -4.7151 -4.7151 -4.5549 -4.5549 -4.4297 -4.4297 -2.7389 -2.7389 -2.4505 -2.4505 -2.2098 -2.2098 -1.9587 -1.9587 -1.8500 -1.8500 -1.2726 -1.2726 -1.2069 -1.2069 -0.9136 -0.9136 -0.8727 -0.8727 -0.8052 -0.8052 -0.6371 -0.6371 -0.1456 -0.1456 -0.0652 -0.0652 -0.0240 -0.0240 1.7930 1.7930 6.9356 6.9356 7.5880 7.5880 7.9873 7.9873 8.3912 8.3912 12.4366 12.4366 12.9129 12.9129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3593 0.4052 ( 5090 PWs) bands (ev): -22.6639 -22.6639 -20.9737 -20.9737 -20.8701 -20.8701 -20.8560 -20.8560 -20.1096 -20.1096 -20.1075 -20.1075 -10.4640 -10.4640 -10.4557 -10.4557 -9.6064 -9.6064 -9.6014 -9.6014 -9.5963 -9.5963 -8.1544 -8.1544 -4.7617 -4.7617 -4.4674 -4.4674 -4.4072 -4.4072 -2.7158 -2.7158 -2.3594 -2.3594 -2.3140 -2.3140 -1.9416 -1.9416 -1.8802 -1.8802 -1.2817 -1.2817 -1.1947 -1.1947 -1.1433 -1.1433 -0.8155 -0.8155 -0.7991 -0.7991 -0.5813 -0.5813 -0.1310 -0.1310 -0.0650 -0.0650 -0.0339 -0.0339 1.7955 1.7955 7.0456 7.0456 7.5765 7.5765 7.8829 7.8829 8.2877 8.2877 12.4011 12.4011 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3593-0.4052 ( 5090 PWs) bands (ev): -22.6639 -22.6639 -20.9737 -20.9737 -20.8701 -20.8701 -20.8560 -20.8560 -20.1096 -20.1096 -20.1076 -20.1076 -10.4640 -10.4640 -10.4557 -10.4557 -9.6064 -9.6064 -9.6014 -9.6014 -9.5963 -9.5963 -8.1544 -8.1544 -4.7617 -4.7617 -4.4674 -4.4674 -4.4071 -4.4071 -2.7158 -2.7158 -2.3594 -2.3594 -2.3140 -2.3140 -1.9416 -1.9416 -1.8802 -1.8802 -1.2817 -1.2817 -1.1947 -1.1947 -1.1433 -1.1433 -0.8155 -0.8155 -0.7991 -0.7991 -0.5813 -0.5813 -0.1310 -0.1310 -0.0650 -0.0650 -0.0339 -0.0339 1.7955 1.7955 7.0456 7.0456 7.5765 7.5765 7.8829 7.8829 8.2877 8.2877 12.4011 12.4011 12.5317 12.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3593-0.2026 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9666 -20.9666 -20.8836 -20.8836 -20.8429 -20.8429 -20.1110 -20.1110 -20.0858 -20.0858 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6035 -9.6035 -9.5977 -9.5977 -8.1735 -8.1735 -4.7187 -4.7187 -4.5612 -4.5612 -4.4184 -4.4184 -2.7350 -2.7350 -2.4315 -2.4315 -2.2081 -2.2081 -2.0127 -2.0127 -1.8422 -1.8422 -1.2817 -1.2817 -1.1849 -1.1849 -0.9055 -0.9055 -0.8703 -0.8703 -0.8059 -0.8059 -0.6367 -0.6367 -0.1502 -0.1502 -0.0646 -0.0646 -0.0206 -0.0206 1.7913 1.7913 6.9202 6.9202 7.5598 7.5598 8.0762 8.0762 8.3482 8.3482 12.6331 12.6331 12.8582 12.8582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1582 0.0242 ( 5086 PWs) bands (ev): -22.7060 -22.7060 -20.9557 -20.9557 -20.8837 -20.8837 -20.8359 -20.8359 -20.0996 -20.0996 -20.0706 -20.0706 -10.4671 -10.4671 -10.4570 -10.4570 -9.6109 -9.6109 -9.6040 -9.6040 -9.5979 -9.5979 -8.2441 -8.2441 -4.6590 -4.6590 -4.5919 -4.5919 -4.4783 -4.4783 -2.6208 -2.6208 -2.5336 -2.5336 -2.2320 -2.2320 -1.9602 -1.9602 -1.8125 -1.8125 -1.3826 -1.3826 -0.9952 -0.9952 -0.9438 -0.9438 -0.9172 -0.9172 -0.7226 -0.7226 -0.6254 -0.6254 -0.2009 -0.2009 -0.0526 -0.0526 0.0174 0.0174 1.7009 1.7009 6.4073 6.4073 7.8203 7.8203 8.5147 8.5147 8.7776 8.7776 12.3667 12.3667 12.6815 12.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1582 0.2268 ( 5067 PWs) bands (ev): -22.6962 -22.6962 -20.9586 -20.9586 -20.8773 -20.8773 -20.8453 -20.8453 -20.0992 -20.0992 -20.0818 -20.0818 -10.4660 -10.4660 -10.4573 -10.4573 -9.6091 -9.6091 -9.6046 -9.6046 -9.5985 -9.5985 -8.2179 -8.2179 -4.6630 -4.6630 -4.5514 -4.5514 -4.4901 -4.4901 -2.5803 -2.5803 -2.4881 -2.4881 -2.2787 -2.2787 -2.0080 -2.0080 -1.9252 -1.9252 -1.3515 -1.3515 -0.9517 -0.9517 -0.9328 -0.9328 -0.8789 -0.8789 -0.7681 -0.7681 -0.6926 -0.6926 -0.1781 -0.1781 -0.0562 -0.0562 -0.0108 -0.0108 1.8101 1.8101 6.5537 6.5537 7.8314 7.8314 8.1818 8.1818 8.5762 8.5762 12.3964 12.3964 12.8186 12.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1582 0.4294 ( 5065 PWs) bands (ev): -22.6797 -22.6797 -20.9667 -20.9667 -20.8823 -20.8823 -20.8431 -20.8431 -20.1094 -20.1094 -20.0884 -20.0884 -10.4649 -10.4649 -10.4572 -10.4572 -9.6079 -9.6079 -9.6047 -9.6047 -9.5980 -9.5980 -8.1743 -8.1743 -4.7074 -4.7074 -4.5307 -4.5307 -4.4426 -4.4426 -2.6767 -2.6767 -2.4811 -2.4811 -2.2101 -2.2101 -1.9998 -1.9998 -1.9266 -1.9266 -1.2811 -1.2811 -1.1642 -1.1642 -0.9066 -0.9066 -0.8699 -0.8699 -0.8029 -0.8029 -0.6331 -0.6331 -0.1653 -0.1653 -0.0677 -0.0677 -0.0198 -0.0198 1.8616 1.8616 6.8884 6.8884 7.5920 7.5920 8.0685 8.0685 8.2672 8.2672 12.5132 12.5132 12.7751 12.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1582-0.3810 ( 5072 PWs) bands (ev): -22.6795 -22.6795 -20.9667 -20.9667 -20.8843 -20.8843 -20.8422 -20.8422 -20.1108 -20.1108 -20.0861 -20.0861 -10.4653 -10.4653 -10.4568 -10.4568 -9.6087 -9.6087 -9.6034 -9.6034 -9.5978 -9.5978 -8.1734 -8.1734 -4.7151 -4.7151 -4.5550 -4.5550 -4.4297 -4.4297 -2.7389 -2.7389 -2.4505 -2.4505 -2.2098 -2.2098 -1.9587 -1.9587 -1.8500 -1.8500 -1.2726 -1.2726 -1.2069 -1.2069 -0.9136 -0.9136 -0.8727 -0.8727 -0.8052 -0.8052 -0.6371 -0.6371 -0.1456 -0.1456 -0.0652 -0.0652 -0.0240 -0.0240 1.7929 1.7929 6.9356 6.9356 7.5880 7.5880 7.9873 7.9873 8.3912 8.3912 12.4366 12.4366 12.9129 12.9129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1582-0.1784 ( 5071 PWs) bands (ev): -22.6959 -22.6959 -20.9581 -20.9581 -20.8809 -20.8809 -20.8441 -20.8441 -20.1019 -20.1019 -20.0775 -20.0775 -10.4665 -10.4665 -10.4566 -10.4566 -9.6102 -9.6102 -9.6032 -9.6032 -9.5976 -9.5976 -8.2169 -8.2169 -4.6793 -4.6793 -4.5971 -4.5971 -4.4559 -4.4559 -2.6623 -2.6623 -2.4820 -2.4820 -2.2477 -2.2477 -1.9679 -1.9679 -1.8413 -1.8413 -1.2498 -1.2498 -1.0693 -1.0693 -0.9515 -0.9515 -0.8887 -0.8887 -0.7342 -0.7342 -0.6977 -0.6977 -0.1333 -0.1333 -0.0757 -0.0757 -0.0080 -0.0080 1.6934 1.6934 6.5994 6.5994 7.7357 7.7357 8.3059 8.3059 8.6589 8.6589 12.5985 12.5985 12.7854 12.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.1311 ev ! total energy = -453.04663270 Ry Harris-Foulkes estimate = -453.04663270 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -230.25807580 Ry hartree contribution = 150.70472564 Ry xc contribution = -115.45245286 Ry ewald contribution = -258.04082969 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InAsF6.save init_run : 3.10s CPU 3.23s WALL ( 1 calls) electrons : 99.98s CPU 101.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.85s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 87.28s CPU 88.64s WALL ( 9 calls) sum_band : 12.13s CPU 12.30s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.48s CPU 0.51s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 1197 calls) cegterg : 85.27s CPU 86.31s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.03s WALL ( 567 calls) addusdens : 0.41s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 55.76s CPU 56.66s WALL ( 2350 calls) s_psi : 2.26s CPU 2.25s WALL ( 2350 calls) g_psi : 0.16s CPU 0.13s WALL ( 1720 calls) cdiaghg : 20.63s CPU 20.86s WALL ( 2287 calls) cegterg:over : 3.08s CPU 3.17s WALL ( 1720 calls) cegterg:upda : 2.43s CPU 2.36s WALL ( 1720 calls) cegterg:last : 0.77s CPU 0.87s WALL ( 567 calls) cdiaghg:chol : 1.27s CPU 1.21s WALL ( 2287 calls) cdiaghg:inve : 0.83s CPU 0.82s WALL ( 2287 calls) cdiaghg:para : 1.46s CPU 1.42s WALL ( 4574 calls) Called by h_psi: h_psi:vloc : 49.86s CPU 50.61s WALL ( 2350 calls) h_psi:vnl : 5.68s CPU 5.81s WALL ( 2350 calls) add_vuspsi : 2.66s CPU 2.66s WALL ( 2350 calls) General routines calbec : 4.02s CPU 4.17s WALL ( 2917 calls) fft : 0.12s CPU 0.10s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 54.98s CPU 55.87s WALL ( 537348 calls) interpolate : 0.06s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 18.16s CPU 18.34s WALL ( 537718 calls) PWSCF : 1m48.68s CPU 1m52.58s WALL This run was terminated on: 13: 0:27 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=