Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 33 33 9 1131 1131 175 Max 34 34 10 1137 1137 181 Sum 1221 1221 355 40855 40855 6435 bravais-lattice index = 14 lattice parameter (alat) = 5.3725 a.u. unit-cell volume = 421.9545 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.372491 celldm(2)= 1.648962 celldm(3)= 1.664791 celldm(4)= 0.132256 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.648962 0.000000 ) a(3) = ( 0.000000 0.220179 1.650166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.606442 -0.080917 ) b(3) = ( 0.000000 0.000000 0.605999 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1211999), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2423998), wk = 0.0100000 k( 4) = ( 0.0000000 0.1212884 -0.0161833), wk = 0.0100000 k( 5) = ( 0.0000000 0.1212884 0.1050166), wk = 0.0100000 k( 6) = ( 0.0000000 0.1212884 0.2262165), wk = 0.0100000 k( 7) = ( 0.0000000 0.1212884 -0.2585831), wk = 0.0100000 k( 8) = ( 0.0000000 0.1212884 -0.1373832), wk = 0.0100000 k( 9) = ( 0.0000000 0.2425768 -0.0323667), wk = 0.0100000 k( 10) = ( 0.0000000 0.2425768 0.0888332), wk = 0.0100000 k( 11) = ( 0.0000000 0.2425768 0.2100331), wk = 0.0100000 k( 12) = ( 0.0000000 0.2425768 -0.2747664), wk = 0.0100000 k( 13) = ( 0.0000000 0.2425768 -0.1535666), wk = 0.0100000 k( 14) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 15) = ( 0.1250000 -0.0000000 0.1211999), wk = 0.0200000 k( 16) = ( 0.1250000 -0.0000000 0.2423998), wk = 0.0200000 k( 17) = ( 0.1250000 0.1212884 -0.0161833), wk = 0.0200000 k( 18) = ( 0.1250000 0.1212884 0.1050166), wk = 0.0200000 k( 19) = ( 0.1250000 0.1212884 0.2262165), wk = 0.0200000 k( 20) = ( 0.1250000 0.1212884 -0.2585831), wk = 0.0200000 k( 21) = ( 0.1250000 0.1212884 -0.1373832), wk = 0.0200000 k( 22) = ( 0.1250000 0.2425768 -0.0323667), wk = 0.0200000 k( 23) = ( 0.1250000 0.2425768 0.0888332), wk = 0.0200000 k( 24) = ( 0.1250000 0.2425768 0.2100331), wk = 0.0200000 k( 25) = ( 0.1250000 0.2425768 -0.2747664), wk = 0.0200000 k( 26) = ( 0.1250000 0.2425768 -0.1535666), wk = 0.0200000 k( 27) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 28) = ( 0.2500000 -0.0000000 0.1211999), wk = 0.0200000 k( 29) = ( 0.2500000 -0.0000000 0.2423998), wk = 0.0200000 k( 30) = ( 0.2500000 0.1212884 -0.0161833), wk = 0.0200000 k( 31) = ( 0.2500000 0.1212884 0.1050166), wk = 0.0200000 k( 32) = ( 0.2500000 0.1212884 0.2262165), wk = 0.0200000 k( 33) = ( 0.2500000 0.1212884 -0.2585831), wk = 0.0200000 k( 34) = ( 0.2500000 0.1212884 -0.1373832), wk = 0.0200000 k( 35) = ( 0.2500000 0.2425768 -0.0323667), wk = 0.0200000 k( 36) = ( 0.2500000 0.2425768 0.0888332), wk = 0.0200000 k( 37) = ( 0.2500000 0.2425768 0.2100331), wk = 0.0200000 k( 38) = ( 0.2500000 0.2425768 -0.2747664), wk = 0.0200000 k( 39) = ( 0.2500000 0.2425768 -0.1535666), wk = 0.0200000 k( 40) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 41) = ( 0.3750000 -0.0000000 0.1211999), wk = 0.0200000 k( 42) = ( 0.3750000 -0.0000000 0.2423998), wk = 0.0200000 k( 43) = ( 0.3750000 0.1212884 -0.0161833), wk = 0.0200000 k( 44) = ( 0.3750000 0.1212884 0.1050166), wk = 0.0200000 k( 45) = ( 0.3750000 0.1212884 0.2262165), wk = 0.0200000 k( 46) = ( 0.3750000 0.1212884 -0.2585831), wk = 0.0200000 k( 47) = ( 0.3750000 0.1212884 -0.1373832), wk = 0.0200000 k( 48) = ( 0.3750000 0.2425768 -0.0323667), wk = 0.0200000 k( 49) = ( 0.3750000 0.2425768 0.0888332), wk = 0.0200000 k( 50) = ( 0.3750000 0.2425768 0.2100331), wk = 0.0200000 k( 51) = ( 0.3750000 0.2425768 -0.2747664), wk = 0.0200000 k( 52) = ( 0.3750000 0.2425768 -0.1535666), wk = 0.0200000 k( 53) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 54) = ( -0.5000000 0.0000000 0.1211999), wk = 0.0100000 k( 55) = ( -0.5000000 0.0000000 0.2423998), wk = 0.0100000 k( 56) = ( -0.5000000 0.1212884 -0.0161833), wk = 0.0100000 k( 57) = ( -0.5000000 0.1212884 0.1050166), wk = 0.0100000 k( 58) = ( -0.5000000 0.1212884 0.2262165), wk = 0.0100000 k( 59) = ( -0.5000000 0.1212884 -0.2585831), wk = 0.0100000 k( 60) = ( -0.5000000 0.1212884 -0.1373832), wk = 0.0100000 k( 61) = ( -0.5000000 0.2425768 -0.0323667), wk = 0.0100000 k( 62) = ( -0.5000000 0.2425768 0.0888332), wk = 0.0100000 k( 63) = ( -0.5000000 0.2425768 0.2100331), wk = 0.0100000 k( 64) = ( -0.5000000 0.2425768 -0.2747664), wk = 0.0100000 k( 65) = ( -0.5000000 0.2425768 -0.1535666), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0100000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0100000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0100000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0100000 k( 14) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0100000 k( 15) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0200000 k( 18) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0200000 k( 19) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0200000 k( 20) = ( 0.1250000 0.2000000 -0.4000000), wk = 0.0200000 k( 21) = ( 0.1250000 0.2000000 -0.2000000), wk = 0.0200000 k( 22) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0200000 k( 24) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0200000 k( 25) = ( 0.1250000 0.4000000 -0.4000000), wk = 0.0200000 k( 26) = ( 0.1250000 0.4000000 -0.2000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0100000 k( 28) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 30) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 32) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 34) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 35) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 36) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 37) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 39) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 40) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 41) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0200000 k( 42) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0200000 k( 43) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0200000 k( 45) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0200000 k( 46) = ( 0.3750000 0.2000000 -0.4000000), wk = 0.0200000 k( 47) = ( 0.3750000 0.2000000 -0.2000000), wk = 0.0200000 k( 48) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0200000 k( 50) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0200000 k( 51) = ( 0.3750000 0.4000000 -0.4000000), wk = 0.0200000 k( 52) = ( 0.3750000 0.4000000 -0.2000000), wk = 0.0200000 k( 53) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 54) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 55) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 56) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0100000 k( 57) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0100000 k( 58) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0100000 k( 59) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0100000 k( 60) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0100000 k( 61) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0100000 k( 62) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0100000 k( 63) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0100000 k( 64) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0100000 k( 65) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0100000 Dense grid: 40855 G-vectors FFT dimensions: ( 32, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 302, 52) NL pseudopotentials 0.33 Mb ( 151, 144) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1136) G-vector shells 0.01 Mb ( 1083) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 302, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.23 Mb ( 144, 2, 52) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 43.77502, renormalised to 44.00000 Starting wfc are 44 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 16.0 secs total energy = -357.16355074 Ry Harris-Foulkes estimate = -357.67674044 Ry estimated scf accuracy < 0.75123647 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 5.5 total cpu time spent up to now is 27.6 secs total energy = -356.37429956 Ry Harris-Foulkes estimate = -358.03287585 Ry estimated scf accuracy < 8.67661778 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.5 secs total energy = -357.09859827 Ry Harris-Foulkes estimate = -358.11171673 Ry estimated scf accuracy < 7.30448217 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.9 total cpu time spent up to now is 44.9 secs total energy = -357.53871328 Ry Harris-Foulkes estimate = -357.55476846 Ry estimated scf accuracy < 0.06716499 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 5.4 total cpu time spent up to now is 54.9 secs total energy = -357.56367477 Ry Harris-Foulkes estimate = -357.56506663 Ry estimated scf accuracy < 0.00366405 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-06, avg # of iterations = 4.4 total cpu time spent up to now is 64.2 secs total energy = -357.56439333 Ry Harris-Foulkes estimate = -357.56508015 Ry estimated scf accuracy < 0.00163685 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 2.5 total cpu time spent up to now is 70.9 secs total energy = -357.56467320 Ry Harris-Foulkes estimate = -357.56471029 Ry estimated scf accuracy < 0.00030129 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 1.3 total cpu time spent up to now is 76.2 secs total energy = -357.56468715 Ry Harris-Foulkes estimate = -357.56469222 Ry estimated scf accuracy < 0.00003759 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-08, avg # of iterations = 4.3 total cpu time spent up to now is 84.2 secs total energy = -357.56469670 Ry Harris-Foulkes estimate = -357.56469736 Ry estimated scf accuracy < 0.00000687 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.5 total cpu time spent up to now is 90.4 secs total energy = -357.56469686 Ry Harris-Foulkes estimate = -357.56469729 Ry estimated scf accuracy < 0.00000264 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 3.2 total cpu time spent up to now is 96.8 secs total energy = -357.56469718 Ry Harris-Foulkes estimate = -357.56469720 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 5.2 total cpu time spent up to now is 107.8 secs total energy = -357.56469725 Ry Harris-Foulkes estimate = -357.56469725 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 1.0 total cpu time spent up to now is 113.0 secs total energy = -357.56469725 Ry Harris-Foulkes estimate = -357.56469725 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 3.2 total cpu time spent up to now is 119.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5121 PWs) bands (ev): -43.4116 -43.4116 -43.3641 -43.3641 -20.3591 -20.3591 -20.1256 -20.1256 -19.8309 -19.8309 -19.5493 -19.5493 -19.3499 -19.3499 -19.3333 -19.3333 2.8491 2.8491 5.1353 5.1353 7.2506 7.2506 8.0446 8.0446 9.6080 9.6080 10.3008 10.3008 10.5871 10.5871 10.8546 10.8546 11.2345 11.2345 11.8373 11.8373 12.0717 12.0717 12.3259 12.3259 12.3917 12.3917 12.5084 12.5084 12.8150 12.8150 12.8839 12.8839 14.0810 14.0810 14.4548 14.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1212 ( 5112 PWs) bands (ev): -43.4074 -43.4074 -43.3675 -43.3675 -20.3423 -20.3423 -20.1497 -20.1497 -19.8106 -19.8106 -19.5748 -19.5748 -19.3494 -19.3494 -19.3356 -19.3356 3.1734 3.1734 5.2792 5.2792 6.6941 6.6941 7.4814 7.4814 10.0069 10.0069 10.4925 10.4925 10.7102 10.7102 10.9651 10.9651 11.3061 11.3061 11.9236 11.9236 12.1397 12.1397 12.3107 12.3107 12.4252 12.4252 12.5882 12.5882 12.8266 12.8266 12.8689 12.8689 13.8449 13.8449 14.7230 14.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2424 ( 5120 PWs) bands (ev): -43.3982 -43.3982 -43.3753 -43.3753 -20.3024 -20.3024 -20.1999 -20.1999 -19.7675 -19.7675 -19.6279 -19.6279 -19.3491 -19.3491 -19.3388 -19.3388 4.0780 4.0780 5.3639 5.3639 5.6948 5.6948 6.7299 6.7299 10.4146 10.4146 10.5917 10.5917 10.8904 10.8904 11.4908 11.4908 11.6667 11.6667 12.0759 12.0759 12.2204 12.2204 12.3706 12.3706 12.5252 12.5252 12.5683 12.5683 12.8123 12.8123 12.8633 12.8633 13.1553 13.1553 14.7492 14.7492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 k = 0.0000 0.1213-0.0162 ( 5102 PWs) bands (ev): -43.4072 -43.4072 -43.3674 -43.3674 -20.3428 -20.3428 -20.1518 -20.1518 -19.8105 -19.8105 -19.5764 -19.5764 -19.3495 -19.3495 -19.3357 -19.3357 3.1765 3.1765 5.3055 5.3055 6.7693 6.7693 7.4022 7.4022 10.0531 10.0531 10.4555 10.4555 10.6936 10.6936 11.0817 11.0817 11.3451 11.3451 11.9217 11.9217 12.1774 12.1774 12.2361 12.2361 12.4349 12.4349 12.5969 12.5969 12.8172 12.8172 12.8623 12.8623 13.9090 13.9090 14.5315 14.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1213 0.1050 ( 5103 PWs) bands (ev): -43.4060 -43.4060 -43.3677 -43.3677 -20.3533 -20.3533 -20.1656 -20.1656 -19.7977 -19.7977 -19.5793 -19.5793 -19.3468 -19.3468 -19.3349 -19.3349 3.3415 3.3415 5.2991 5.2991 6.6286 6.6286 7.1943 7.1943 10.4273 10.4273 10.6157 10.6157 10.9922 10.9922 11.0297 11.0297 11.2595 11.2595 11.9795 11.9795 12.2507 12.2507 12.3045 12.3045 12.4348 12.4348 12.5824 12.5824 12.8402 12.8402 12.9094 12.9094 13.3621 13.3621 14.7371 14.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1213 0.2262 ( 5114 PWs) bands (ev): -43.3984 -43.3984 -43.3740 -43.3740 -20.3280 -20.3280 -20.2070 -20.2070 -19.7598 -19.7598 -19.6218 -19.6218 -19.3454 -19.3454 -19.3376 -19.3376 4.0656 4.0656 5.5472 5.5472 5.6751 5.6751 6.7438 6.7438 10.5107 10.5107 10.8277 10.8277 11.1483 11.1483 11.3620 11.3620 11.6791 11.6791 12.1227 12.1227 12.2881 12.2881 12.3460 12.3460 12.3780 12.3780 12.5503 12.5503 12.6895 12.6895 12.9008 12.9008 13.0232 13.0232 14.9237 14.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9046 0.9046 0.0000 0.0000 k = 0.0000 0.1213-0.2586 ( 5095 PWs) bands (ev): -43.3927 -43.3927 -43.3797 -43.3797 -20.2869 -20.2869 -20.2347 -20.2347 -19.7372 -19.7372 -19.6564 -19.6564 -19.3478 -19.3478 -19.3391 -19.3391 4.5128 4.5128 5.1885 5.1885 5.8786 5.8786 6.3134 6.3134 10.5410 10.5410 10.6219 10.6219 10.9449 10.9449 11.4705 11.4705 11.8740 11.8740 12.0702 12.0702 12.2139 12.2139 12.2567 12.2567 12.4830 12.4830 12.6844 12.6844 12.7364 12.7364 12.7714 12.7714 13.2347 13.2347 14.7807 14.7807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1213-0.1374 ( 5109 PWs) bands (ev): -43.4008 -43.4008 -43.3730 -43.3730 -20.3110 -20.3110 -20.1860 -20.1860 -19.7818 -19.7818 -19.6151 -19.6151 -19.3499 -19.3499 -19.3382 -19.3382 3.6027 3.6027 5.5297 5.5297 6.4653 6.4653 6.6449 6.6449 10.1435 10.1435 10.4544 10.4544 10.9051 10.9051 11.2505 11.2505 11.4202 11.4202 12.0577 12.0577 12.0618 12.0618 12.1856 12.1856 12.5574 12.5574 12.6587 12.6587 12.7618 12.7618 12.8264 12.8264 14.0732 14.0732 14.4299 14.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2426-0.0324 ( 5097 PWs) bands (ev): -43.3973 -43.3973 -43.3754 -43.3754 -20.3022 -20.3022 -20.2069 -20.2069 -19.7660 -19.7660 -19.6333 -19.6333 -19.3494 -19.3494 -19.3390 -19.3390 4.0791 4.0791 5.4278 5.4278 5.8521 5.8521 6.5814 6.5814 10.5073 10.5073 10.7079 10.7079 10.9421 10.9421 11.5673 11.5673 11.7019 11.7019 12.0706 12.0706 12.2169 12.2169 12.3471 12.3471 12.5255 12.5255 12.5512 12.5512 12.8518 12.8518 12.9303 12.9303 13.2190 13.2190 14.1761 14.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2426 0.0888 ( 5097 PWs) bands (ev): -43.3978 -43.3978 -43.3740 -43.3740 -20.3282 -20.3282 -20.2108 -20.2108 -19.7591 -19.7591 -19.6249 -19.6249 -19.3457 -19.3457 -19.3376 -19.3376 4.0687 4.0687 5.5321 5.5321 5.8268 5.8268 6.6526 6.6526 10.6333 10.6333 10.8478 10.8478 11.1475 11.1475 11.4299 11.4299 11.6960 11.6960 12.1194 12.1194 12.1728 12.1728 12.3670 12.3670 12.4171 12.4171 12.5490 12.5490 12.7451 12.7451 12.9238 12.9238 13.1067 13.1067 14.4988 14.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0201 0.0201 0.0000 0.0000 k = 0.0000 0.2426 0.2100 ( 5125 PWs) bands (ev): -43.3936 -43.3936 -43.3769 -43.3769 -20.3361 -20.3361 -20.2360 -20.2360 -19.7311 -19.7311 -19.6425 -19.6425 -19.3412 -19.3412 -19.3376 -19.3376 4.4421 4.4421 5.5153 5.5153 5.7842 5.7842 6.4446 6.4446 10.7441 10.7441 10.9685 10.9685 11.1403 11.1403 11.6789 11.6789 11.8360 11.8360 12.0011 12.0011 12.0412 12.0412 12.2509 12.2509 12.4143 12.4143 12.4857 12.4857 12.7098 12.7098 12.9666 12.9666 13.1390 13.1390 14.9200 14.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0019 0.0019 0.0000 0.0000 k = 0.0000 0.2426-0.2748 ( 5114 PWs) bands (ev): -43.3873 -43.3873 -43.3832 -43.3832 -20.3085 -20.3085 -20.2558 -20.2558 -19.6989 -19.6989 -19.6815 -19.6815 -19.3429 -19.3429 -19.3385 -19.3385 4.9618 4.9618 5.2252 5.2252 5.6173 5.6173 6.2922 6.2922 10.6685 10.6685 10.8448 10.8448 11.1962 11.1962 11.5583 11.5583 11.8282 11.8282 12.1379 12.1379 12.2775 12.2775 12.2915 12.2915 12.4131 12.4131 12.4418 12.4418 12.7996 12.7996 12.8701 12.8701 13.0278 13.0278 14.7679 14.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8714 0.8714 0.0000 0.0000 k = 0.0000 0.2426-0.1536 ( 5099 PWs) bands (ev): -43.3918 -43.3918 -43.3801 -43.3801 -20.2846 -20.2846 -20.2411 -20.2411 -19.7350 -19.7350 -19.6610 -19.6610 -19.3480 -19.3480 -19.3392 -19.3392 4.4912 4.4912 5.2960 5.2960 6.0048 6.0048 6.1501 6.1501 10.6034 10.6034 10.7135 10.7135 10.9335 10.9335 11.5810 11.5810 11.8546 11.8546 11.9735 11.9735 12.1872 12.1872 12.3436 12.3436 12.5185 12.5185 12.6792 12.6792 12.7762 12.7762 12.8090 12.8090 13.2764 13.2764 14.3284 14.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5107 PWs) bands (ev): -43.4037 -43.4037 -43.3564 -43.3564 -20.3580 -20.3580 -20.1330 -20.1330 -19.8226 -19.8226 -19.5425 -19.5425 -19.4062 -19.4062 -19.3860 -19.3860 3.0697 3.0697 5.2346 5.2346 7.2065 7.2065 8.1392 8.1392 9.7802 9.7802 10.3667 10.3667 10.5742 10.5742 10.8259 10.8259 11.4376 11.4376 11.8207 11.8207 12.0305 12.0305 12.0491 12.0491 12.4629 12.4629 12.7106 12.7106 12.8261 12.8261 13.1728 13.1728 14.1249 14.1249 14.5859 14.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1212 ( 5121 PWs) bands (ev): -43.3995 -43.3995 -43.3597 -43.3597 -20.3417 -20.3417 -20.1558 -20.1558 -19.8028 -19.8028 -19.5684 -19.5684 -19.4053 -19.4053 -19.3886 -19.3886 3.3907 3.3907 5.3773 5.3773 6.7509 6.7509 7.5641 7.5641 10.1359 10.1359 10.5625 10.5625 10.6783 10.6783 10.9858 10.9858 11.4446 11.4446 11.7031 11.7031 11.9422 11.9422 12.1241 12.1241 12.6234 12.6234 12.7946 12.7946 12.9169 12.9169 13.1677 13.1677 13.9275 13.9275 14.8562 14.8562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2424 ( 5107 PWs) bands (ev): -43.3904 -43.3904 -43.3675 -43.3675 -20.3030 -20.3030 -20.2037 -20.2037 -19.7598 -19.7598 -19.6224 -19.6224 -19.4050 -19.4050 -19.3916 -19.3916 4.2823 4.2823 5.5279 5.5279 5.7869 5.7869 6.8096 6.8096 10.5099 10.5099 10.6018 10.6018 10.8963 10.8963 11.4385 11.4385 11.5727 11.5727 11.7720 11.7720 12.0908 12.0908 12.3244 12.3244 12.5306 12.5306 12.8765 12.8765 13.0431 13.0431 13.1030 13.1030 13.4640 13.4640 14.7692 14.7692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6870 0.6870 0.0262 0.0262 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1213-0.0162 ( 5115 PWs) bands (ev): -43.3992 -43.3992 -43.3597 -43.3597 -20.3422 -20.3422 -20.1577 -20.1577 -19.8027 -19.8027 -19.5701 -19.5701 -19.4053 -19.4053 -19.3886 -19.3886 3.3940 3.3940 5.4041 5.4041 6.8155 6.8155 7.4978 7.4978 10.1865 10.1865 10.5206 10.5206 10.7087 10.7087 11.0359 11.0359 11.4516 11.4516 11.7680 11.7680 11.9689 11.9689 12.1077 12.1077 12.5945 12.5945 12.7395 12.7395 12.9392 12.9392 13.1604 13.1604 13.9485 13.9485 14.7093 14.7093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1213 0.1050 ( 5102 PWs) bands (ev): -43.3981 -43.3981 -43.3600 -43.3600 -20.3523 -20.3523 -20.1706 -20.1706 -19.7918 -19.7918 -19.5742 -19.5742 -19.4012 -19.4012 -19.3875 -19.3875 3.5504 3.5504 5.4015 5.4015 6.6765 6.6765 7.3194 7.3194 10.5200 10.5200 10.7684 10.7684 10.9554 10.9554 11.0048 11.0048 11.3405 11.3405 11.8760 11.8760 12.0018 12.0018 12.0556 12.0556 12.7182 12.7182 12.7917 12.7917 12.9759 12.9759 13.0556 13.0556 13.4643 13.4643 14.8390 14.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.4671 0.4671 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1213 0.2262 ( 5105 PWs) bands (ev): -43.3905 -43.3905 -43.3662 -43.3662 -20.3276 -20.3276 -20.2102 -20.2102 -19.7547 -19.7547 -19.6171 -19.6171 -19.3997 -19.3997 -19.3900 -19.3900 4.2569 4.2569 5.6517 5.6517 5.8232 5.8232 6.8426 6.8426 10.6071 10.6071 10.8400 10.8400 11.1870 11.1870 11.3538 11.3538 11.5188 11.5188 11.8418 11.8418 12.1029 12.1029 12.3591 12.3591 12.6439 12.6439 12.7904 12.7904 12.8792 12.8792 13.0163 13.0163 13.2344 13.2344 14.8605 14.8605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1213-0.2586 ( 5102 PWs) bands (ev): -43.3848 -43.3848 -43.3719 -43.3719 -20.2878 -20.2878 -20.2372 -20.2372 -19.7302 -19.7302 -19.6521 -19.6521 -19.4033 -19.4033 -19.3914 -19.3914 4.7134 4.7134 5.3454 5.3454 5.9760 5.9760 6.4169 6.4169 10.6238 10.6238 10.6852 10.6852 10.8923 10.8923 11.4037 11.4037 11.6746 11.6746 11.9115 11.9115 12.0383 12.0383 12.4082 12.4082 12.4724 12.4724 12.8006 12.8006 13.0140 13.0140 13.0940 13.0940 13.4797 13.4797 14.7182 14.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9491 0.9491 0.0496 0.0496 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1213-0.1374 ( 5105 PWs) bands (ev): -43.3929 -43.3929 -43.3652 -43.3652 -20.3112 -20.3112 -20.1905 -20.1905 -19.7736 -19.7736 -19.6094 -19.6094 -19.4059 -19.4059 -19.3911 -19.3911 3.8195 3.8195 5.6261 5.6261 6.5430 6.5430 6.7707 6.7707 10.2431 10.2431 10.5054 10.5054 10.8744 10.8744 11.3481 11.3481 11.4748 11.4748 11.6328 11.6328 11.7974 11.7974 12.3165 12.3165 12.4813 12.4813 12.7412 12.7412 13.1225 13.1225 13.2329 13.2329 14.1975 14.1975 14.5348 14.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2426-0.0324 ( 5103 PWs) bands (ev): -43.3894 -43.3894 -43.3677 -43.3677 -20.3027 -20.3027 -20.2104 -20.2104 -19.7583 -19.7583 -19.6281 -19.6281 -19.4053 -19.4053 -19.3917 -19.3917 4.2843 4.2843 5.5849 5.5849 5.9539 5.9539 6.6627 6.6627 10.5593 10.5593 10.7302 10.7302 10.9938 10.9938 11.5145 11.5145 11.5715 11.5715 11.8693 11.8693 12.0373 12.0373 12.3037 12.3037 12.4898 12.4898 12.9349 12.9349 13.0849 13.0849 13.1318 13.1318 13.4550 13.4550 14.2569 14.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0922 0.0922 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2426 0.0888 ( 5094 PWs) bands (ev): -43.3900 -43.3900 -43.3663 -43.3663 -20.3279 -20.3279 -20.2139 -20.2139 -19.7540 -19.7540 -19.6204 -19.6204 -19.4001 -19.4001 -19.3899 -19.3899 4.2606 4.2606 5.6491 5.6491 5.9614 5.9614 6.7546 6.7546 10.6998 10.6998 10.8760 10.8760 11.2551 11.2551 11.3219 11.3219 11.6385 11.6385 11.8753 11.8753 11.9995 11.9995 12.3290 12.3290 12.6383 12.6383 12.8373 12.8373 12.9138 12.9138 13.0148 13.0148 13.2699 13.2699 14.5489 14.5489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9460 0.9460 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2426 0.2100 ( 5113 PWs) bands (ev): -43.3858 -43.3858 -43.3691 -43.3691 -20.3352 -20.3352 -20.2381 -20.2381 -19.7283 -19.7283 -19.6392 -19.6392 -19.3939 -19.3939 -19.3895 -19.3895 4.6051 4.6051 5.6475 5.6475 5.9136 5.9136 6.5803 6.5803 10.7931 10.7931 11.0430 11.0430 11.1551 11.1551 11.6796 11.6796 11.7281 11.7281 11.7971 11.7971 11.9738 11.9738 12.4066 12.4066 12.4764 12.4764 12.8237 12.8237 12.8648 12.8648 12.9090 12.9090 13.3072 13.3072 14.6595 14.6595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2426-0.2748 ( 5106 PWs) bands (ev): -43.3795 -43.3795 -43.3754 -43.3754 -20.3083 -20.3083 -20.2574 -20.2574 -19.6962 -19.6962 -19.6770 -19.6770 -19.3966 -19.3966 -19.3903 -19.3903 5.0986 5.0986 5.3994 5.3994 5.7623 5.7623 6.4059 6.4059 10.7113 10.7113 10.9120 10.9120 11.2356 11.2356 11.4101 11.4101 11.6678 11.6678 12.0213 12.0213 12.2794 12.2794 12.3690 12.3690 12.5320 12.5320 12.7307 12.7307 12.8391 12.8391 12.9864 12.9864 13.2597 13.2597 14.4590 14.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2426-0.1536 ( 5089 PWs) bands (ev): -43.3840 -43.3840 -43.3723 -43.3723 -20.2855 -20.2855 -20.2434 -20.2434 -19.7279 -19.7279 -19.6570 -19.6570 -19.4035 -19.4035 -19.3915 -19.3915 4.6914 4.6914 5.4532 5.4532 6.1107 6.1107 6.2479 6.2479 10.6520 10.6520 10.7943 10.7943 10.9168 10.9168 11.5320 11.5320 11.5684 11.5684 11.9448 11.9448 12.0594 12.0594 12.4002 12.4002 12.4452 12.4452 12.8544 12.8544 13.0545 13.0545 13.1210 13.1210 13.4997 13.4997 14.3829 14.3829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4878 0.4878 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5087 PWs) bands (ev): -43.3845 -43.3845 -43.3377 -43.3377 -20.3599 -20.3599 -20.1606 -20.1606 -19.8033 -19.8033 -19.5351 -19.5351 -19.5257 -19.5257 -19.5010 -19.5010 3.6510 3.6510 5.5056 5.5056 7.0613 7.0613 8.4209 8.4209 10.1311 10.1311 10.4895 10.4895 10.5139 10.5139 10.8439 10.8439 11.1685 11.1685 11.4303 11.4303 12.0059 12.0059 12.3123 12.3123 12.4487 12.4487 12.6789 12.6789 13.9664 13.9664 14.0176 14.0176 14.3151 14.3151 14.8256 14.8256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1212 ( 5104 PWs) bands (ev): -43.3804 -43.3804 -43.3410 -43.3410 -20.3450 -20.3450 -20.1795 -20.1795 -19.7848 -19.7848 -19.5617 -19.5617 -19.5255 -19.5255 -19.5030 -19.5030 3.9654 3.9654 5.6430 5.6430 6.8306 6.8306 7.8296 7.8296 10.3443 10.3443 10.5520 10.5520 10.6767 10.6767 10.9560 10.9560 11.1067 11.1067 11.5055 11.5055 11.8953 11.8953 12.0302 12.0302 12.3803 12.3803 13.3122 13.3122 13.8655 13.8655 14.0170 14.0170 14.1645 14.1645 14.7997 14.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.2424 ( 5100 PWs) bands (ev): -43.3714 -43.3714 -43.3487 -43.3487 -20.3098 -20.3098 -20.2207 -20.2207 -19.7418 -19.7418 -19.6167 -19.6167 -19.5312 -19.5312 -19.5018 -19.5018 4.8263 4.8263 5.9474 5.9474 6.0432 6.0432 7.0016 7.0016 10.4891 10.4891 10.5841 10.5841 10.7161 10.7161 10.9648 10.9648 11.2681 11.2681 11.8361 11.8361 12.0416 12.0416 12.2473 12.2473 12.4435 12.4435 13.2455 13.2455 13.7172 13.7172 14.0474 14.0474 14.1780 14.1780 14.4620 14.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1213-0.0162 ( 5097 PWs) bands (ev): -43.3801 -43.3801 -43.3410 -43.3410 -20.3454 -20.3454 -20.1812 -20.1812 -19.7849 -19.7849 -19.5642 -19.5642 -19.5260 -19.5260 -19.5020 -19.5020 3.9692 3.9692 5.6716 5.6716 6.8662 6.8662 7.7999 7.7999 10.4148 10.4148 10.6167 10.6167 10.6743 10.6743 10.9108 10.9108 11.1027 11.1027 11.4664 11.4664 12.0132 12.0132 12.0443 12.0443 12.3558 12.3558 13.2199 13.2199 13.8387 13.8387 14.0346 14.0346 14.1525 14.1525 14.8233 14.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1213 0.1050 ( 5107 PWs) bands (ev): -43.3790 -43.3790 -43.3413 -43.3413 -20.3545 -20.3545 -20.1915 -20.1915 -19.7801 -19.7801 -19.5787 -19.5787 -19.5090 -19.5090 -19.5006 -19.5006 4.0990 4.0990 5.6815 5.6815 6.7648 6.7648 7.6689 7.6689 10.6420 10.6420 10.7055 10.7055 10.8089 10.8089 11.0467 11.0467 11.3556 11.3556 11.3940 11.3940 11.9637 11.9637 12.1412 12.1412 12.4546 12.4546 13.0833 13.0833 13.4814 13.4814 13.9627 13.9627 14.1043 14.1043 14.6643 14.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1026 0.1026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1213 0.2262 ( 5105 PWs) bands (ev): -43.3715 -43.3715 -43.3474 -43.3474 -20.3318 -20.3318 -20.2257 -20.2257 -19.7467 -19.7467 -19.6173 -19.6173 -19.5144 -19.5144 -19.4998 -19.4998 4.7570 4.7570 5.9342 5.9342 6.2007 6.2007 7.1071 7.1071 10.6031 10.6031 10.7566 10.7566 10.9510 10.9510 11.0593 11.0593 11.3237 11.3237 11.7873 11.7873 12.0648 12.0648 12.3626 12.3626 12.5645 12.5645 12.8757 12.8757 13.4557 13.4557 13.9723 13.9723 14.0788 14.0788 14.4153 14.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1213-0.2586 ( 5100 PWs) bands (ev): -43.3659 -43.3659 -43.3531 -43.3531 -20.2957 -20.2957 -20.2500 -20.2500 -19.7153 -19.7153 -19.6500 -19.6500 -19.5277 -19.5277 -19.4996 -19.4996 5.2508 5.2508 5.7569 5.7569 6.2387 6.2387 6.6691 6.6691 10.5944 10.5944 10.6319 10.6319 10.7364 10.7364 11.0032 11.0032 11.3998 11.3998 11.8774 11.8774 12.0635 12.0635 12.1202 12.1202 12.4287 12.4287 13.3416 13.3416 13.6495 13.6495 14.0019 14.0019 14.1121 14.1121 14.3536 14.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1213-0.1374 ( 5093 PWs) bands (ev): -43.3739 -43.3739 -43.3464 -43.3464 -20.3171 -20.3171 -20.2094 -20.2094 -19.7542 -19.7542 -19.6030 -19.6030 -19.5330 -19.5330 -19.5018 -19.5018 4.3991 4.3991 5.8829 5.8829 6.7007 6.7007 7.1179 7.1179 10.3767 10.3767 10.6088 10.6088 10.6856 10.6856 10.9257 10.9257 11.4027 11.4027 11.5387 11.5387 11.7949 11.7949 11.8493 11.8493 12.3296 12.3296 13.7698 13.7698 13.8982 13.8982 14.0365 14.0365 14.3607 14.3607 14.6736 14.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2426-0.0324 ( 5103 PWs) bands (ev): -43.3704 -43.3704 -43.3489 -43.3489 -20.3096 -20.3096 -20.2266 -20.2266 -19.7407 -19.7407 -19.6235 -19.6235 -19.5315 -19.5315 -19.5012 -19.5012 4.8319 4.8319 5.9801 5.9801 6.2312 6.2312 6.8747 6.8747 10.4826 10.4826 10.7364 10.7364 10.9054 10.9054 10.9558 10.9558 11.2408 11.2408 11.8949 11.8949 12.0162 12.0162 12.3053 12.3053 12.4230 12.4230 13.3024 13.3024 13.6505 13.6505 14.0064 14.0064 14.1018 14.1018 14.4077 14.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2426 0.0888 ( 5098 PWs) bands (ev): -43.3709 -43.3709 -43.3475 -43.3475 -20.3320 -20.3320 -20.2290 -20.2290 -19.7462 -19.7462 -19.6209 -19.6209 -19.5158 -19.5158 -19.4986 -19.4986 4.7635 4.7635 5.9566 5.9566 6.3004 6.3004 7.0414 7.0414 10.6948 10.6948 10.7859 10.7859 10.9471 10.9471 11.1330 11.1330 11.3509 11.3509 11.8496 11.8496 12.0355 12.0355 12.3205 12.3205 12.5788 12.5788 12.9118 12.9118 13.3981 13.3981 13.9583 13.9583 14.1054 14.1054 14.3660 14.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2426 0.2100 ( 5090 PWs) bands (ev): -43.3668 -43.3668 -43.3503 -43.3503 -20.3381 -20.3381 -20.2501 -20.2501 -19.7298 -19.7298 -19.6434 -19.6434 -19.5014 -19.5014 -19.4975 -19.4975 5.0228 5.0228 6.0028 6.0028 6.2471 6.2471 6.9524 6.9524 10.6630 10.6630 10.9682 10.9682 11.0412 11.0412 11.3924 11.3924 11.5667 11.5667 11.8575 11.8575 11.9754 11.9754 12.3186 12.3186 12.4806 12.4806 12.7044 12.7044 13.5000 13.5000 13.8991 13.8991 14.0182 14.0182 14.2956 14.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2426-0.2748 ( 5083 PWs) bands (ev): -43.3605 -43.3605 -43.3565 -43.3565 -20.3134 -20.3134 -20.2678 -20.2678 -19.7008 -19.7008 -19.6718 -19.6718 -19.5115 -19.5115 -19.4965 -19.4965 5.4520 5.4520 5.8606 5.8606 6.1420 6.1420 6.7140 6.7140 10.6203 10.6203 10.8664 10.8664 11.0110 11.0110 11.2434 11.2434 11.4142 11.4142 12.0334 12.0334 12.1699 12.1699 12.3234 12.3234 12.4117 12.4117 12.8535 12.8535 13.5121 13.5121 13.8466 13.8466 14.0215 14.0215 14.1483 14.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2426-0.1536 ( 5101 PWs) bands (ev): -43.3650 -43.3650 -43.3534 -43.3534 -20.2936 -20.2936 -20.2555 -20.2555 -19.7127 -19.7127 -19.6559 -19.6559 -19.5280 -19.5280 -19.4993 -19.4993 5.2285 5.2285 5.8650 5.8650 6.3771 6.3771 6.5073 6.5073 10.5933 10.5933 10.6659 10.6659 10.9086 10.9086 11.0253 11.0253 11.3396 11.3396 11.8962 11.8962 12.0422 12.0422 12.2079 12.2079 12.4037 12.4037 13.4251 13.4251 13.6528 13.6528 13.9647 13.9647 14.1441 14.1441 14.3342 14.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 5098 PWs) bands (ev): -43.3652 -43.3652 -43.3190 -43.3190 -20.3706 -20.3706 -20.2063 -20.2063 -19.7868 -19.7868 -19.6486 -19.6486 -19.5955 -19.5955 -19.5090 -19.5090 4.3247 4.3247 5.8818 5.8818 6.8147 6.8147 8.8846 8.8846 10.2774 10.2774 10.3953 10.3953 10.4213 10.4213 10.6265 10.6265 10.9161 10.9161 10.9445 10.9445 11.7616 11.7616 12.6484 12.6484 12.7625 12.7625 13.5715 13.5715 14.1494 14.1494 14.5087 14.5087 14.7039 14.7039 14.8488 14.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.1212 ( 5093 PWs) bands (ev): -43.3611 -43.3611 -43.3222 -43.3222 -20.3576 -20.3576 -20.2205 -20.2205 -19.7701 -19.7701 -19.6526 -19.6526 -19.6014 -19.6014 -19.5282 -19.5282 4.6375 4.6375 6.0051 6.0051 6.7766 6.7766 8.2773 8.2773 10.0510 10.0510 10.3709 10.3709 10.5333 10.5333 10.8306 10.8306 10.9977 10.9977 11.2122 11.2122 11.7628 11.7628 11.9488 11.9488 13.2893 13.2893 13.6085 13.6085 13.9829 13.9829 14.4048 14.4048 14.6107 14.6107 14.7136 14.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.2424 ( 5094 PWs) bands (ev): -43.3522 -43.3522 -43.3299 -43.3299 -20.3274 -20.3274 -20.2527 -20.2527 -19.7275 -19.7275 -19.6604 -19.6604 -19.6322 -19.6322 -19.5524 -19.5524 5.4791 5.4791 6.3157 6.3157 6.4798 6.4798 7.1839 7.1839 10.0596 10.0596 10.2907 10.2907 10.3918 10.3918 10.6967 10.6967 10.9638 10.9638 11.8630 11.8630 12.0153 12.0153 12.2790 12.2790 12.9456 12.9456 13.3581 13.3581 13.9992 13.9992 14.1439 14.1439 14.4796 14.4796 14.7580 14.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1213-0.0162 ( 5093 PWs) bands (ev): -43.3609 -43.3609 -43.3222 -43.3222 -20.3580 -20.3580 -20.2218 -20.2218 -19.7706 -19.7706 -19.6531 -19.6531 -19.6026 -19.6026 -19.5285 -19.5285 4.6428 4.6428 6.0364 6.0364 6.7888 6.7888 8.2827 8.2827 10.0993 10.0993 10.4361 10.4361 10.6577 10.6577 10.7499 10.7499 10.9622 10.9622 11.1063 11.1063 11.7453 11.7453 12.0962 12.0962 13.2172 13.2172 13.5465 13.5465 13.9398 13.9398 14.4335 14.4335 14.4787 14.4787 14.7121 14.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1213 0.1050 ( 5102 PWs) bands (ev): -43.3598 -43.3598 -43.3225 -43.3225 -20.3659 -20.3659 -20.2293 -20.2293 -19.7773 -19.7773 -19.6596 -19.6596 -19.5897 -19.5897 -19.5234 -19.5234 4.7293 4.7293 6.0653 6.0653 6.7697 6.7697 8.1644 8.1644 10.1278 10.1278 10.3819 10.3819 10.6588 10.6588 10.9932 10.9932 11.1776 11.1776 11.4417 11.4417 11.9497 11.9497 12.0245 12.0245 13.1252 13.1252 13.2037 13.2037 13.5491 13.5491 14.3729 14.3729 14.5053 14.5053 14.6738 14.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1213 0.2262 ( 5101 PWs) bands (ev): -43.3524 -43.3524 -43.3286 -43.3286 -20.3460 -20.3460 -20.2563 -20.2563 -19.7537 -19.7537 -19.6717 -19.6717 -19.5923 -19.5923 -19.5461 -19.5461 5.3288 5.3288 6.3008 6.3008 6.5932 6.5932 7.4516 7.4516 10.1397 10.1397 10.3768 10.3768 10.6788 10.6788 10.7073 10.7073 11.2128 11.2128 11.8245 11.8245 12.0523 12.0523 12.4894 12.4894 12.7986 12.7986 12.9275 12.9275 13.6289 13.6289 14.2548 14.2548 14.4996 14.4996 14.6200 14.6200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1213-0.2586 ( 5093 PWs) bands (ev): -43.3468 -43.3468 -43.3341 -43.3341 -20.3150 -20.3150 -20.2764 -20.2764 -19.7157 -19.7157 -19.6773 -19.6773 -19.6283 -19.6283 -19.5558 -19.5558 5.9058 5.9058 6.2551 6.2551 6.5652 6.5652 6.8965 6.8965 10.1153 10.1153 10.3377 10.3377 10.4335 10.4335 10.8946 10.8946 10.9557 10.9557 11.8255 11.8255 11.9657 11.9657 12.1512 12.1512 12.8614 12.8614 13.5086 13.5086 13.7801 13.7801 14.3651 14.3651 14.4096 14.4096 14.6910 14.6910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1213-0.1374 ( 5096 PWs) bands (ev): -43.3547 -43.3547 -43.3276 -43.3276 -20.3335 -20.3335 -20.2440 -20.2440 -19.7360 -19.7360 -19.6541 -19.6541 -19.6332 -19.6332 -19.5482 -19.5482 5.1009 5.1009 6.2156 6.2156 6.7622 6.7622 7.5864 7.5864 10.0784 10.0784 10.3985 10.3985 10.4287 10.4287 10.7721 10.7721 11.2500 11.2500 11.3976 11.3976 11.4676 11.4676 11.6918 11.6918 13.1669 13.1669 14.0056 14.0056 14.2026 14.2026 14.4973 14.4973 14.5693 14.5693 14.6150 14.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2426-0.0324 ( 5093 PWs) bands (ev): -43.3513 -43.3513 -43.3300 -43.3300 -20.3272 -20.3272 -20.2575 -20.2575 -19.7273 -19.7273 -19.6647 -19.6647 -19.6340 -19.6340 -19.5528 -19.5528 5.4991 5.4991 6.3908 6.3908 6.5681 6.5681 7.1378 7.1378 10.2139 10.2139 10.2662 10.2662 10.5147 10.5147 10.5866 10.5866 11.0570 11.0570 11.9405 11.9405 12.0263 12.0263 12.3602 12.3602 12.7948 12.7948 13.3530 13.3530 13.8675 13.8675 14.0682 14.0682 14.4507 14.4507 14.5228 14.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2426 0.0888 ( 5093 PWs) bands (ev): -43.3518 -43.3518 -43.3286 -43.3286 -20.3462 -20.3462 -20.2590 -20.2590 -19.7538 -19.7538 -19.6736 -19.6736 -19.5943 -19.5943 -19.5458 -19.5458 5.3432 5.3432 6.3424 6.3424 6.6304 6.6304 7.4441 7.4441 10.2928 10.2928 10.3803 10.3803 10.6024 10.6024 10.6959 10.6959 11.3256 11.3256 11.9020 11.9020 12.0553 12.0553 12.4721 12.4721 12.7094 12.7094 12.9575 12.9575 13.5145 13.5145 14.2990 14.2990 14.3644 14.3644 14.4820 14.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2426 0.2100 ( 5078 PWs) bands (ev): -43.3477 -43.3477 -43.3314 -43.3314 -20.3510 -20.3510 -20.2762 -20.2762 -19.7562 -19.7562 -19.6892 -19.6892 -19.5709 -19.5709 -19.5469 -19.5469 5.4861 5.4861 6.4438 6.4438 6.6172 6.6172 7.4356 7.4356 10.2648 10.2648 10.4950 10.4950 10.6641 10.6641 11.1039 11.1039 11.5506 11.5506 11.9235 11.9235 11.9757 11.9757 12.3613 12.3613 12.5502 12.5502 12.6009 12.6009 13.6539 13.6539 14.2474 14.2474 14.3787 14.3787 14.5056 14.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2426-0.2748 ( 5077 PWs) bands (ev): -43.3415 -43.3415 -43.3376 -43.3376 -20.3295 -20.3295 -20.2912 -20.2912 -19.7376 -19.7376 -19.6947 -19.6947 -19.5820 -19.5820 -19.5570 -19.5570 5.8570 5.8570 6.4098 6.4098 6.5775 6.5775 7.1003 7.1003 10.2403 10.2403 10.5177 10.5177 10.6017 10.6017 10.9508 10.9508 11.2958 11.2958 11.8876 11.8876 12.1027 12.1027 12.3820 12.3820 12.5919 12.5919 12.8566 12.8566 13.6979 13.6979 14.1579 14.1579 14.2438 14.2438 14.5248 14.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2426-0.1536 ( 5085 PWs) bands (ev): -43.3460 -43.3460 -43.3345 -43.3345 -20.3133 -20.3133 -20.2810 -20.2810 -19.7137 -19.7137 -19.6823 -19.6823 -19.6290 -19.6290 -19.5560 -19.5560 5.9005 5.9005 6.3495 6.3495 6.6440 6.6440 6.8125 6.8125 10.2090 10.2090 10.2997 10.2997 10.5272 10.5272 10.8292 10.8292 11.0074 11.0074 11.8352 11.8352 12.0267 12.0267 12.2004 12.2004 12.7483 12.7483 13.5603 13.5603 13.7478 13.7478 14.2842 14.2842 14.4467 14.4467 14.6367 14.6367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5104 PWs) bands (ev): -43.3572 -43.3572 -43.3112 -43.3112 -20.3786 -20.3786 -20.2314 -20.2314 -19.7833 -19.7833 -19.6881 -19.6881 -19.6273 -19.6273 -19.5021 -19.5021 4.6379 4.6379 6.1756 6.1756 6.5867 6.5867 9.5221 9.5221 9.5224 9.5224 10.3039 10.3039 10.4951 10.4951 10.6623 10.6623 10.7641 10.7641 10.9467 10.9467 11.6149 11.6149 12.6655 12.6655 12.8866 12.8866 14.0911 14.0911 14.3427 14.3427 14.5855 14.5855 14.7484 14.7484 14.7551 14.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1212 ( 5094 PWs) bands (ev): -43.3532 -43.3532 -43.3144 -43.3144 -20.3666 -20.3666 -20.2436 -20.2436 -19.7675 -19.7675 -19.6924 -19.6924 -19.6322 -19.6322 -19.5222 -19.5222 4.9534 4.9534 6.2825 6.2825 6.6258 6.6258 8.6361 8.6361 9.5949 9.5949 10.2354 10.2354 10.5665 10.5665 10.6727 10.6727 11.0230 11.0230 11.2213 11.2213 11.6231 11.6231 11.9396 11.9396 13.6032 13.6032 13.9196 13.9196 13.9813 13.9813 14.5622 14.5622 14.5998 14.5998 14.9278 14.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.2424 ( 5102 PWs) bands (ev): -43.3443 -43.3443 -43.3220 -43.3220 -20.3389 -20.3389 -20.2715 -20.2715 -19.7263 -19.7263 -19.6967 -19.6967 -19.6595 -19.6595 -19.5534 -19.5534 5.7989 5.7989 6.4999 6.4999 6.6924 6.6924 7.2587 7.2587 9.7732 9.7732 10.1546 10.1546 10.2249 10.2249 10.4523 10.4523 10.9656 10.9656 11.8708 11.8708 11.9471 11.9471 12.3046 12.3046 13.1677 13.1677 13.4094 13.4094 14.1560 14.1560 14.2585 14.2585 14.6357 14.6357 14.8839 14.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1213-0.0162 ( 5098 PWs) bands (ev): -43.3529 -43.3529 -43.3144 -43.3144 -20.3670 -20.3670 -20.2447 -20.2447 -19.7681 -19.7681 -19.6929 -19.6929 -19.6330 -19.6330 -19.5228 -19.5228 4.9606 4.9606 6.3219 6.3219 6.6237 6.6237 8.6606 8.6606 9.6190 9.6190 10.2923 10.2923 10.6813 10.6813 10.7197 10.7197 10.8809 10.8809 11.1264 11.1264 11.5764 11.5764 12.1202 12.1202 13.4679 13.4679 13.9114 13.9114 13.9406 13.9406 14.3375 14.3375 14.6420 14.6420 14.8813 14.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1213 0.1050 ( 5098 PWs) bands (ev): -43.3518 -43.3518 -43.3146 -43.3146 -20.3743 -20.3743 -20.2510 -20.2510 -19.7823 -19.7823 -19.6966 -19.6966 -19.6160 -19.6160 -19.5189 -19.5189 5.0189 5.0189 6.3468 6.3468 6.6674 6.6674 8.5100 8.5100 9.6916 9.6916 10.2108 10.2108 10.5585 10.5585 10.9104 10.9104 11.2200 11.2200 11.5270 11.5270 11.7746 11.7746 12.0417 12.0417 13.1755 13.1755 13.5395 13.5395 13.5777 13.5777 14.3453 14.3453 14.6470 14.6470 14.7127 14.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.1213 0.2262 ( 5098 PWs) bands (ev): -43.3444 -43.3444 -43.3207 -43.3207 -20.3559 -20.3559 -20.2746 -20.2746 -19.7657 -19.7657 -19.7045 -19.7045 -19.6129 -19.6129 -19.5462 -19.5462 5.5919 5.5919 6.5224 6.5224 6.7267 6.7267 7.6583 7.6583 9.8617 9.8617 10.1332 10.1332 10.4633 10.4633 10.5938 10.5938 11.2237 11.2237 11.8419 11.8419 11.9878 11.9878 12.5143 12.5143 12.9107 12.9107 12.9392 12.9392 13.7032 13.7032 14.3938 14.3938 14.5183 14.5183 14.6074 14.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1213-0.2586 ( 5090 PWs) bands (ev): -43.3389 -43.3389 -43.3263 -43.3263 -20.3276 -20.3276 -20.2926 -20.2926 -19.7318 -19.7318 -19.6990 -19.6990 -19.6498 -19.6498 -19.5615 -19.5615 6.2214 6.2214 6.5702 6.5702 6.7170 6.7170 6.9368 6.9368 9.8531 9.8531 10.1664 10.1664 10.2706 10.2706 10.6086 10.6086 10.9734 10.9734 11.7217 11.7217 11.9719 11.9719 12.1803 12.1803 13.0733 13.0733 13.5507 13.5507 13.9146 13.9146 14.2885 14.2885 14.5994 14.5994 14.6533 14.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1922 0.1922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1213-0.1374 ( 5084 PWs) bands (ev): -43.3467 -43.3467 -43.3198 -43.3198 -20.3444 -20.3444 -20.2641 -20.2641 -19.7303 -19.7303 -19.6941 -19.6941 -19.6625 -19.6625 -19.5475 -19.5475 5.4495 5.4495 6.4776 6.4776 6.6529 6.6529 7.8698 7.8698 9.6866 9.6866 10.2350 10.2350 10.4212 10.4212 10.8337 10.8337 11.0715 11.0715 11.1727 11.1727 11.4749 11.4749 11.7030 11.7030 13.7154 13.7154 14.0718 14.0718 14.1606 14.1606 14.3455 14.3455 14.7376 14.7376 14.8028 14.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2426-0.0324 ( 5096 PWs) bands (ev): -43.3434 -43.3434 -43.3221 -43.3221 -20.3388 -20.3388 -20.2758 -20.2758 -19.7272 -19.7272 -19.6995 -19.6995 -19.6611 -19.6611 -19.5548 -19.5548 5.8419 5.8419 6.5851 6.5851 6.6862 6.6862 7.2990 7.2990 9.9125 9.9125 10.1461 10.1461 10.2901 10.2901 10.3690 10.3690 11.0693 11.0693 11.9403 11.9403 11.9921 11.9921 12.3860 12.3860 12.9159 12.9159 13.3886 13.3886 13.9207 13.9207 14.2736 14.2736 14.3875 14.3875 14.8716 14.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2426 0.0888 ( 5094 PWs) bands (ev): -43.3439 -43.3439 -43.3208 -43.3208 -20.3561 -20.3561 -20.2770 -20.2770 -19.7662 -19.7662 -19.7061 -19.7061 -19.6144 -19.6144 -19.5467 -19.5467 5.6143 5.6143 6.5753 6.5753 6.7227 6.7227 7.6881 7.6881 9.9685 9.9685 10.1900 10.1900 10.4130 10.4130 10.5284 10.5284 11.3462 11.3462 11.9271 11.9271 12.0010 12.0010 12.4927 12.4927 12.7642 12.7642 12.9844 12.9844 13.5581 13.5581 14.2794 14.2794 14.5078 14.5078 14.6453 14.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2426 0.2100 ( 5092 PWs) bands (ev): -43.3398 -43.3398 -43.3235 -43.3235 -20.3604 -20.3604 -20.2923 -20.2923 -19.7772 -19.7772 -19.7176 -19.7176 -19.5860 -19.5860 -19.5504 -19.5504 5.6967 5.6967 6.6798 6.6798 6.7744 6.7744 7.7051 7.7051 10.0184 10.0184 10.2412 10.2412 10.4298 10.4298 10.9348 10.9348 11.5736 11.5736 11.9409 11.9409 11.9708 11.9708 12.3510 12.3510 12.5433 12.5433 12.5879 12.5879 13.7190 13.7190 14.0682 14.0682 14.2896 14.2896 14.7085 14.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2426-0.2748 ( 5076 PWs) bands (ev): -43.3336 -43.3336 -43.3297 -43.3297 -20.3406 -20.3406 -20.3059 -20.3059 -19.7629 -19.7629 -19.7178 -19.7178 -19.5916 -19.5916 -19.5668 -19.5668 6.0489 6.0489 6.6915 6.6915 6.7681 6.7681 7.3055 7.3055 10.0197 10.0197 10.2586 10.2586 10.5111 10.5111 10.6143 10.6143 11.3207 11.3207 11.7822 11.7822 12.1313 12.1313 12.4070 12.4070 12.6387 12.6387 12.8567 12.8567 13.7703 13.7703 14.0064 14.0064 14.3424 14.3424 14.4605 14.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2426-0.1536 ( 5098 PWs) bands (ev): -43.3380 -43.3380 -43.3266 -43.3266 -20.3260 -20.3260 -20.2968 -20.2968 -19.7315 -19.7315 -19.7019 -19.7019 -19.6505 -19.6505 -19.5623 -19.5623 6.2789 6.2789 6.5862 6.5862 6.7134 6.7134 6.9644 6.9644 9.9390 9.9390 10.2170 10.2170 10.2568 10.2568 10.5460 10.5460 11.0437 11.0437 11.7423 11.7423 12.0467 12.0467 12.2180 12.2180 12.8591 12.8591 13.6292 13.6292 13.8237 13.8237 14.3813 14.3813 14.4628 14.4628 14.6365 14.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 13.0538 ev ! total energy = -357.56469725 Ry Harris-Foulkes estimate = -357.56469725 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -83.10054596 Ry hartree contribution = 72.64831059 Ry xc contribution = -93.95017717 Ry ewald contribution = -253.16210447 Ry smearing contrib. (-TS) = -0.00018023 Ry convergence has been achieved in 14 iterations Writing output data file TiFeH2.save init_run : 1.88s CPU 1.99s WALL ( 1 calls) electrons : 114.02s CPU 116.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.77s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 101.13s CPU 102.98s WALL ( 14 calls) sum_band : 12.09s CPU 12.29s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.04s WALL ( 15 calls) newd : 0.77s CPU 0.78s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 1885 calls) cegterg : 95.74s CPU 97.01s WALL ( 910 calls) Called by sum_band: sum_band:bec : 1.96s CPU 2.01s WALL ( 910 calls) addusdens : 0.28s CPU 0.28s WALL ( 14 calls) Called by *egterg: h_psi : 57.40s CPU 58.33s WALL ( 4358 calls) s_psi : 3.02s CPU 3.06s WALL ( 4358 calls) g_psi : 0.17s CPU 0.17s WALL ( 3383 calls) cdiaghg : 25.60s CPU 25.69s WALL ( 4293 calls) cegterg:over : 3.48s CPU 3.62s WALL ( 3383 calls) cegterg:upda : 3.05s CPU 3.12s WALL ( 3383 calls) cegterg:last : 1.26s CPU 1.32s WALL ( 1048 calls) cdiaghg:chol : 1.64s CPU 1.51s WALL ( 4293 calls) cdiaghg:inve : 0.96s CPU 0.93s WALL ( 4293 calls) cdiaghg:para : 1.39s CPU 1.51s WALL ( 8586 calls) Called by h_psi: h_psi:vloc : 48.24s CPU 49.09s WALL ( 4358 calls) h_psi:vnl : 8.98s CPU 9.03s WALL ( 4358 calls) add_vuspsi : 4.76s CPU 4.69s WALL ( 4358 calls) General routines calbec : 5.36s CPU 5.51s WALL ( 5268 calls) fft : 0.04s CPU 0.06s WALL ( 281 calls) fftw : 53.24s CPU 54.17s WALL ( 665132 calls) Parallel routines fft_scatter : 21.34s CPU 21.62s WALL ( 665413 calls) PWSCF : 2m 0.30s CPU 2m 4.33s WALL This run was terminated on: 18:10:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=