Program PWSCF v.5.1.1 starts on 19Jul2015 at 9:21:53 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 25 7 2069 991 155 Max 42 26 8 2076 1010 162 Sum 1991 1225 359 99425 48039 7589 bravais-lattice index = 14 lattice parameter (alat) = 6.8905 a.u. unit-cell volume = 1005.1116 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.890508 celldm(2)= 1.624085 celldm(3)= 1.891698 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.624085 0.000000 ) a(3) = ( 0.000000 0.000000 1.891698 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.615731 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528625 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1321564), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2643127), wk = 0.0062500 k( 4) = ( 0.0000000 0.1231463 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1231463 0.1321564), wk = 0.0125000 k( 6) = ( 0.0000000 0.1231463 -0.2643127), wk = 0.0125000 k( 7) = ( 0.0000000 0.2462926 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2462926 0.1321564), wk = 0.0125000 k( 9) = ( 0.0000000 0.2462926 -0.2643127), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1321564), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2643127), wk = 0.0125000 k( 13) = ( 0.1250000 0.1231463 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1231463 0.1321564), wk = 0.0250000 k( 15) = ( 0.1250000 0.1231463 -0.2643127), wk = 0.0250000 k( 16) = ( 0.1250000 0.2462926 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2462926 0.1321564), wk = 0.0250000 k( 18) = ( 0.1250000 0.2462926 -0.2643127), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1321564), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2643127), wk = 0.0125000 k( 22) = ( 0.2500000 0.1231463 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1231463 0.1321564), wk = 0.0250000 k( 24) = ( 0.2500000 0.1231463 -0.2643127), wk = 0.0250000 k( 25) = ( 0.2500000 0.2462926 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2462926 0.1321564), wk = 0.0250000 k( 27) = ( 0.2500000 0.2462926 -0.2643127), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1321564), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2643127), wk = 0.0125000 k( 31) = ( 0.3750000 0.1231463 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1231463 0.1321564), wk = 0.0250000 k( 33) = ( 0.3750000 0.1231463 -0.2643127), wk = 0.0250000 k( 34) = ( 0.3750000 0.2462926 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2462926 0.1321564), wk = 0.0250000 k( 36) = ( 0.3750000 0.2462926 -0.2643127), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1321564), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2643127), wk = 0.0062500 k( 40) = ( -0.5000000 0.1231463 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1231463 0.1321564), wk = 0.0125000 k( 42) = ( -0.5000000 0.1231463 -0.2643127), wk = 0.0125000 k( 43) = ( -0.5000000 0.2462926 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2462926 0.1321564), wk = 0.0125000 k( 45) = ( -0.5000000 0.2462926 -0.2643127), wk = 0.0125000 k( 46) = ( 0.0000000 0.1231463 -0.1321564), wk = 0.0125000 k( 47) = ( 0.0000000 0.2462926 -0.1321564), wk = 0.0125000 k( 48) = ( -0.1250000 0.1231463 -0.1321564), wk = 0.0250000 k( 49) = ( -0.1250000 0.2462926 -0.1321564), wk = 0.0250000 k( 50) = ( -0.2500000 0.1231463 -0.1321564), wk = 0.0250000 k( 51) = ( -0.2500000 0.2462926 -0.1321564), wk = 0.0250000 k( 52) = ( -0.3750000 0.1231463 -0.1321564), wk = 0.0250000 k( 53) = ( -0.3750000 0.2462926 -0.1321564), wk = 0.0250000 k( 54) = ( 0.5000000 0.1231463 -0.1321564), wk = 0.0125000 k( 55) = ( 0.5000000 0.2462926 -0.1321564), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0125000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0125000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 99425 G-vectors FFT dimensions: ( 40, 72, 75) Smooth grid: 48039 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 260, 58) NL pseudopotentials 0.49 Mb ( 130, 248) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2076) G-vector shells 0.01 Mb ( 1059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 260, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.44 Mb ( 248, 2, 58) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 47.96300, renormalised to 48.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 47.1 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 77.1 secs total energy = -202.70426805 Ry Harris-Foulkes estimate = -202.92836162 Ry estimated scf accuracy < 0.65094278 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.5 total cpu time spent up to now is 97.6 secs total energy = -202.72569901 Ry Harris-Foulkes estimate = -202.77723749 Ry estimated scf accuracy < 0.13251869 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 4.7 total cpu time spent up to now is 125.1 secs total energy = -202.75868450 Ry Harris-Foulkes estimate = -202.75927132 Ry estimated scf accuracy < 0.01330319 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 6.0 total cpu time spent up to now is 154.0 secs total energy = -202.76085581 Ry Harris-Foulkes estimate = -202.76043071 Ry estimated scf accuracy < 0.00210530 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 4.8 total cpu time spent up to now is 180.0 secs total energy = -202.76114411 Ry Harris-Foulkes estimate = -202.76113161 Ry estimated scf accuracy < 0.00013676 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 4.3 total cpu time spent up to now is 208.6 secs total energy = -202.76121629 Ry Harris-Foulkes estimate = -202.76122809 Ry estimated scf accuracy < 0.00004216 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 227.5 secs total energy = -202.76121739 Ry Harris-Foulkes estimate = -202.76122110 Ry estimated scf accuracy < 0.00000880 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 250.0 secs total energy = -202.76122025 Ry Harris-Foulkes estimate = -202.76122011 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-10, avg # of iterations = 3.9 total cpu time spent up to now is 281.4 secs total energy = -202.76122066 Ry Harris-Foulkes estimate = -202.76122051 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 2.1 total cpu time spent up to now is 301.7 secs total energy = -202.76122072 Ry Harris-Foulkes estimate = -202.76122067 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 321.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6023 PWs) bands (ev): -41.0173 -41.0173 -40.9859 -40.9859 -40.8874 -40.8874 -40.8524 -40.8524 -40.1838 -40.1838 -40.1802 -40.1802 -40.1566 -40.1566 -40.1474 -40.1474 -7.6543 -7.6543 -7.3112 -7.3112 -7.2235 -7.2235 -7.1599 -7.1599 0.6796 0.6796 0.6874 0.6874 1.4100 1.4100 1.8315 1.8315 1.9921 1.9921 2.1973 2.1973 2.6783 2.6783 3.3781 3.3781 3.6236 3.6236 3.9457 3.9457 4.1219 4.1219 4.2761 4.2761 7.9400 7.9400 8.7981 8.7981 9.4518 9.4518 10.0505 10.0505 10.1798 10.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1322 ( 5995 PWs) bands (ev): -41.0136 -41.0136 -40.9917 -40.9917 -40.8811 -40.8811 -40.8567 -40.8567 -40.1834 -40.1834 -40.1808 -40.1808 -40.1551 -40.1551 -40.1486 -40.1486 -7.6149 -7.6149 -7.3815 -7.3815 -7.2066 -7.2066 -7.1527 -7.1527 0.7741 0.7742 0.8807 0.8818 1.4352 1.4354 1.5948 1.5962 1.8861 1.8887 2.4015 2.4020 2.7963 2.7997 3.1106 3.1157 3.5021 3.5039 3.6025 3.6120 4.1798 4.1805 4.3589 4.3624 8.3700 8.3711 9.2010 9.2014 9.4406 9.4420 10.0130 10.0133 10.1379 10.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2643 ( 5998 PWs) bands (ev): -41.0036 -41.0036 -41.0036 -41.0036 -40.8680 -40.8680 -40.8680 -40.8680 -40.1822 -40.1822 -40.1822 -40.1822 -40.1518 -40.1518 -40.1518 -40.1518 -7.5100 -7.5100 -7.5100 -7.5100 -7.1713 -7.1713 -7.1713 -7.1713 1.0390 1.0390 1.0390 1.0390 1.3674 1.3674 1.3694 1.3694 2.0926 2.0926 2.0958 2.0958 3.1197 3.1197 3.1325 3.1325 3.2039 3.2039 3.2104 3.2104 4.3057 4.3057 4.3058 4.3058 9.1592 9.1592 9.1600 9.1600 9.7123 9.7124 9.7130 9.7131 10.2363 10.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1231-0.0000 ( 6021 PWs) bands (ev): -41.0143 -41.0143 -40.9889 -40.9889 -40.8842 -40.8842 -40.8559 -40.8559 -40.1808 -40.1808 -40.1773 -40.1773 -40.1590 -40.1590 -40.1506 -40.1506 -7.6310 -7.6310 -7.3735 -7.3735 -7.1862 -7.1862 -7.1550 -7.1549 0.6713 0.6714 0.8077 0.8083 1.1766 1.1779 1.8553 1.8618 2.2370 2.2392 2.2848 2.2911 2.7893 2.7985 3.2432 3.2444 3.4222 3.4227 3.9288 3.9341 3.9808 3.9824 4.2486 4.2499 7.9180 7.9187 8.4071 8.4075 9.4372 9.4372 10.0040 10.0067 10.5593 10.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1231 0.1322 ( 6011 PWs) bands (ev): -41.0112 -41.0112 -40.9934 -40.9934 -40.8793 -40.8793 -40.8595 -40.8595 -40.1804 -40.1804 -40.1779 -40.1779 -40.1577 -40.1577 -40.1517 -40.1517 -7.5954 -7.5954 -7.4084 -7.4084 -7.1976 -7.1976 -7.1518 -7.1518 0.8458 0.8467 0.9001 0.9004 1.2989 1.3011 1.6862 1.6874 1.9863 1.9884 2.3832 2.3847 2.9070 2.9100 3.0211 3.0301 3.3717 3.3773 3.6706 3.6860 4.0116 4.0192 4.2835 4.2899 8.2040 8.2051 8.7474 8.7474 9.4690 9.4703 10.0058 10.0080 10.5385 10.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1231-0.2643 ( 5984 PWs) bands (ev): -41.0029 -41.0029 -41.0029 -41.0029 -40.8688 -40.8688 -40.8688 -40.8688 -40.1792 -40.1792 -40.1792 -40.1792 -40.1546 -40.1546 -40.1546 -40.1546 -7.5041 -7.5041 -7.5041 -7.5041 -7.1762 -7.1762 -7.1762 -7.1762 1.0608 1.0608 1.0618 1.0618 1.4965 1.4965 1.4980 1.4980 1.9413 1.9413 1.9438 1.9438 3.1230 3.1230 3.1426 3.1426 3.2491 3.2491 3.2777 3.2777 4.1708 4.1708 4.1788 4.1788 8.7215 8.7215 8.7225 8.7225 9.8905 9.8906 9.8939 9.8939 10.4756 10.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2463-0.0000 ( 6009 PWs) bands (ev): -41.0065 -41.0065 -40.9968 -40.9968 -40.8756 -40.8756 -40.8648 -40.8648 -40.1736 -40.1736 -40.1693 -40.1693 -40.1654 -40.1654 -40.1590 -40.1590 -7.5661 -7.5661 -7.4733 -7.4733 -7.1538 -7.1538 -7.1474 -7.1474 0.6894 0.6895 0.8217 0.8217 1.2592 1.2605 1.6846 1.6898 2.4446 2.4456 2.6148 2.6247 2.9618 2.9657 3.0218 3.0458 3.1459 3.1803 3.5326 3.5495 4.0578 4.0587 4.1690 4.1704 7.8243 7.8247 7.9306 7.9307 9.6198 9.6215 9.9089 9.9126 10.4671 10.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2463 0.1322 ( 6003 PWs) bands (ev): -41.0052 -41.0052 -40.9983 -40.9983 -40.8740 -40.8740 -40.8663 -40.8663 -40.1730 -40.1730 -40.1701 -40.1701 -40.1643 -40.1643 -40.1598 -40.1598 -7.5424 -7.5424 -7.4720 -7.4720 -7.1766 -7.1766 -7.1580 -7.1580 0.8656 0.8664 1.0174 1.0182 1.2724 1.2732 1.6547 1.6584 2.1743 2.1753 2.3365 2.3397 2.9378 2.9417 3.0774 3.0942 3.2240 3.2536 3.6164 3.6313 3.8570 3.8648 4.0882 4.0943 8.0744 8.0749 8.2948 8.2950 9.5020 9.5033 9.8462 9.8486 10.6106 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2463-0.2643 ( 6002 PWs) bands (ev): -41.0018 -41.0018 -41.0018 -41.0018 -40.8701 -40.8701 -40.8701 -40.8701 -40.1717 -40.1717 -40.1717 -40.1717 -40.1620 -40.1620 -40.1620 -40.1620 -7.4941 -7.4941 -7.4941 -7.4941 -7.1845 -7.1845 -7.1845 -7.1845 1.2019 1.2019 1.2032 1.2032 1.4929 1.4929 1.4944 1.4944 1.8657 1.8657 1.8664 1.8664 3.0290 3.0290 3.0322 3.0322 3.4898 3.4898 3.5053 3.5053 3.8530 3.8530 3.8647 3.8647 8.5557 8.5557 8.5563 8.5563 9.4270 9.4270 9.4285 9.4285 11.0695 11.0723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.0000 ( 5991 PWs) bands (ev): -41.0122 -41.0122 -40.9807 -40.9807 -40.8922 -40.8922 -40.8574 -40.8574 -40.1836 -40.1836 -40.1802 -40.1802 -40.1562 -40.1562 -40.1476 -40.1476 -7.5914 -7.5914 -7.2631 -7.2631 -7.1805 -7.1805 -7.1215 -7.1215 0.7005 0.7005 0.7672 0.7672 1.4768 1.4768 1.8373 1.8373 2.0161 2.0161 2.1638 2.1638 2.2994 2.2994 3.2491 3.2491 3.6065 3.6065 3.6697 3.6697 3.6943 3.6943 3.7568 3.7568 8.3893 8.3893 8.4935 8.4935 9.8857 9.8857 10.0501 10.0501 10.2118 10.2118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000 0.1322 ( 6003 PWs) bands (ev): -41.0085 -41.0085 -40.9867 -40.9867 -40.8858 -40.8858 -40.8616 -40.8616 -40.1831 -40.1831 -40.1808 -40.1808 -40.1548 -40.1548 -40.1488 -40.1488 -7.5536 -7.5536 -7.3303 -7.3303 -7.1647 -7.1647 -7.1143 -7.1143 0.8514 0.8515 0.9197 0.9206 1.5025 1.5028 1.5826 1.5841 1.8464 1.8495 2.3846 2.3853 2.4408 2.4444 2.8552 2.8590 3.3814 3.3922 3.5542 3.5579 3.7606 3.7620 3.9599 3.9616 8.6120 8.6124 8.8539 8.8541 9.8213 9.8218 10.0221 10.0229 10.3711 10.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.2643 ( 5998 PWs) bands (ev): -40.9986 -40.9986 -40.9986 -40.9986 -40.8727 -40.8727 -40.8727 -40.8727 -40.1820 -40.1820 -40.1820 -40.1820 -40.1517 -40.1517 -40.1517 -40.1517 -7.4532 -7.4532 -7.4532 -7.4532 -7.1315 -7.1315 -7.1315 -7.1315 1.1173 1.1181 1.1211 1.1219 1.4118 1.4140 1.4157 1.4180 1.9340 1.9342 1.9409 1.9479 2.7153 2.7260 2.7431 2.7443 3.3206 3.3217 3.3386 3.3392 3.8975 3.8985 3.9036 3.9038 9.2756 9.2762 9.2779 9.2787 9.6100 9.6138 9.6185 9.6186 10.2672 10.2693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1231-0.0000 ( 6001 PWs) bands (ev): -41.0093 -41.0093 -40.9838 -40.9838 -40.8890 -40.8890 -40.8608 -40.8608 -40.1805 -40.1805 -40.1773 -40.1773 -40.1586 -40.1586 -40.1508 -40.1508 -7.5687 -7.5687 -7.3217 -7.3217 -7.1460 -7.1460 -7.1169 -7.1169 0.7058 0.7062 0.8876 0.8883 1.2524 1.2541 1.8749 1.8816 2.1655 2.1761 2.2903 2.2979 2.3772 2.3937 3.1636 3.1650 3.4449 3.4500 3.4914 3.4997 3.5804 3.5816 3.7886 3.7916 8.3882 8.3890 8.4081 8.4084 9.9170 9.9194 9.9831 9.9836 10.2252 10.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1231 0.1322 ( 5996 PWs) bands (ev): -41.0061 -41.0061 -40.9883 -40.9883 -40.8841 -40.8841 -40.8644 -40.8644 -40.1801 -40.1801 -40.1779 -40.1779 -40.1574 -40.1574 -40.1519 -40.1519 -7.5346 -7.5346 -7.3551 -7.3551 -7.1572 -7.1572 -7.1132 -7.1132 0.8952 0.8968 0.9744 0.9756 1.3223 1.3261 1.7378 1.7391 1.9586 1.9618 2.3303 2.3359 2.4820 2.4917 2.9003 2.9089 3.3260 3.3363 3.4391 3.4620 3.5841 3.5945 3.8755 3.8867 8.5235 8.5244 8.7668 8.7674 9.7233 9.7248 10.0575 10.0600 10.3162 10.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1231-0.2643 ( 6002 PWs) bands (ev): -40.9979 -40.9979 -40.9979 -40.9979 -40.8736 -40.8736 -40.8736 -40.8736 -40.1791 -40.1791 -40.1791 -40.1791 -40.1545 -40.1545 -40.1545 -40.1545 -7.4523 -7.4523 -7.4417 -7.4417 -7.1416 -7.1415 -7.1314 -7.1314 1.1213 1.1226 1.1356 1.1362 1.5201 1.5219 1.5576 1.5585 1.8253 1.8274 1.9050 1.9097 2.6789 2.6936 2.8334 2.8456 3.2736 3.2766 3.2817 3.3070 3.7463 3.7506 3.7637 3.7808 8.9979 8.9987 9.0436 9.0450 9.5410 9.5488 9.7140 9.7215 10.6760 10.6769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2463-0.0000 ( 6011 PWs) bands (ev): -41.0014 -41.0014 -40.9917 -40.9917 -40.8805 -40.8805 -40.8697 -40.8697 -40.1733 -40.1733 -40.1694 -40.1694 -40.1651 -40.1651 -40.1591 -40.1591 -7.5057 -7.5057 -7.4165 -7.4165 -7.1158 -7.1158 -7.1099 -7.1099 0.7553 0.7557 0.8987 0.8987 1.3270 1.3288 1.7316 1.7387 2.3557 2.3601 2.5507 2.5568 2.5784 2.5799 2.8761 2.8809 3.1464 3.1703 3.1948 3.2049 3.6257 3.6283 3.7307 3.7326 8.2041 8.2043 8.2399 8.2401 9.8165 9.8179 9.9230 9.9270 10.3377 10.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2463 0.1322 ( 5997 PWs) bands (ev): -41.0001 -41.0001 -40.9932 -40.9932 -40.8788 -40.8788 -40.8712 -40.8712 -40.1728 -40.1728 -40.1701 -40.1701 -40.1640 -40.1640 -40.1599 -40.1599 -7.4835 -7.4835 -7.4145 -7.4145 -7.1396 -7.1396 -7.1178 -7.1178 0.9252 0.9281 1.0655 1.0682 1.3332 1.3345 1.7022 1.7069 2.1470 2.1487 2.2793 2.2836 2.6834 2.6909 2.8867 2.9047 3.1745 3.1813 3.2253 3.2354 3.4507 3.4593 3.6738 3.6840 8.4024 8.4028 8.5482 8.5486 9.7869 9.7894 9.9710 9.9740 10.2621 10.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2463-0.2643 ( 6006 PWs) bands (ev): -40.9967 -40.9967 -40.9967 -40.9967 -40.8750 -40.8750 -40.8750 -40.8750 -40.1715 -40.1715 -40.1715 -40.1715 -40.1619 -40.1619 -40.1619 -40.1619 -7.4455 -7.4455 -7.4274 -7.4274 -7.1537 -7.1537 -7.1364 -7.1364 1.2292 1.2294 1.2636 1.2645 1.4717 1.4749 1.5259 1.5286 1.8960 1.8991 1.9075 1.9107 2.8270 2.8314 2.9748 2.9808 3.1555 3.1680 3.1873 3.2099 3.4332 3.4407 3.4579 3.4768 8.8567 8.8569 8.8934 8.8937 9.5609 9.5643 9.6027 9.6067 10.7396 10.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 6000 PWs) bands (ev): -40.9979 -40.9979 -40.9661 -40.9661 -40.9060 -40.9060 -40.8716 -40.8716 -40.1829 -40.1829 -40.1803 -40.1803 -40.1549 -40.1549 -40.1484 -40.1484 -7.4220 -7.4220 -7.1404 -7.1404 -7.0740 -7.0740 -7.0351 -7.0351 0.6177 0.6177 1.0156 1.0156 1.5129 1.5129 1.6466 1.6466 1.8191 1.8191 2.0238 2.0238 2.2512 2.2512 2.6152 2.6152 2.8761 2.8761 3.0384 3.0384 3.2972 3.2972 3.6293 3.6293 7.6392 7.6392 9.0193 9.0193 9.3018 9.3018 9.6978 9.6978 10.4496 10.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1322 ( 6010 PWs) bands (ev): -40.9944 -40.9944 -40.9726 -40.9726 -40.8991 -40.8991 -40.8755 -40.8755 -40.1825 -40.1825 -40.1807 -40.1807 -40.1539 -40.1539 -40.1493 -40.1493 -7.3897 -7.3897 -7.1990 -7.1990 -7.0618 -7.0618 -7.0260 -7.0260 0.8223 0.8234 1.1105 1.1106 1.4562 1.4568 1.4776 1.4809 1.7201 1.7210 2.0945 2.0999 2.2167 2.2231 2.3777 2.3876 2.9694 2.9710 3.0021 3.0049 3.5055 3.5074 3.5502 3.5526 7.9008 7.9013 9.0215 9.0218 9.0639 9.0643 9.7119 9.7121 9.8537 9.8545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.2643 ( 5994 PWs) bands (ev): -40.9848 -40.9848 -40.9848 -40.9847 -40.8861 -40.8861 -40.8860 -40.8860 -40.1817 -40.1817 -40.1817 -40.1817 -40.1516 -40.1516 -40.1516 -40.1516 -7.3040 -7.3040 -7.3039 -7.3039 -7.0368 -7.0368 -7.0367 -7.0367 1.2770 1.2832 1.2892 1.2916 1.3603 1.3737 1.3750 1.3861 1.5294 1.5346 1.5463 1.5484 2.3309 2.3323 2.3342 2.3370 3.2027 3.2132 3.2375 3.2395 3.3733 3.3734 3.3961 3.4026 8.6424 8.6438 8.6501 8.6508 9.0788 9.0791 9.0814 9.0817 10.3065 10.3074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.0000 ( 6002 PWs) bands (ev): -40.9949 -40.9949 -40.9691 -40.9691 -40.9028 -40.9028 -40.8750 -40.8750 -40.1799 -40.1799 -40.1774 -40.1774 -40.1575 -40.1575 -40.1515 -40.1515 -7.4013 -7.4013 -7.1877 -7.1877 -7.0478 -7.0478 -7.0307 -7.0307 0.7016 0.7034 1.1047 1.1063 1.4560 1.4589 1.5997 1.5999 1.7524 1.7581 2.2189 2.2335 2.2501 2.2522 2.5975 2.6013 2.7181 2.7428 3.0112 3.0144 3.1440 3.1449 3.5247 3.5268 8.0618 8.0629 8.9552 8.9560 9.1952 9.1967 9.5067 9.5070 10.1990 10.2001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231 0.1322 ( 6002 PWs) bands (ev): -40.9919 -40.9919 -40.9741 -40.9740 -40.8976 -40.8976 -40.8783 -40.8783 -40.1796 -40.1796 -40.1778 -40.1778 -40.1565 -40.1565 -40.1523 -40.1523 -7.3724 -7.3724 -7.2171 -7.2171 -7.0600 -7.0600 -7.0232 -7.0231 0.8933 0.8965 1.1571 1.1587 1.3354 1.3379 1.5740 1.5769 1.9300 1.9456 1.9909 2.0072 2.1714 2.1798 2.4368 2.4521 2.7417 2.7499 2.9933 3.0105 3.3315 3.3645 3.4495 3.4832 8.2470 8.2493 8.6814 8.6830 9.2107 9.2113 9.5902 9.5915 10.0791 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.2643 ( 6010 PWs) bands (ev): -40.9838 -40.9838 -40.9838 -40.9838 -40.8871 -40.8871 -40.8871 -40.8871 -40.1787 -40.1787 -40.1787 -40.1787 -40.1544 -40.1544 -40.1544 -40.1544 -7.3072 -7.3071 -7.2871 -7.2870 -7.0515 -7.0515 -7.0320 -7.0320 1.2022 1.2062 1.2115 1.2153 1.4167 1.4187 1.4959 1.5045 1.6852 1.6915 1.7342 1.7359 2.2074 2.2074 2.3260 2.3309 3.0272 3.0557 3.1036 3.1109 3.2545 3.2664 3.3256 3.3483 8.6035 8.6103 8.7693 8.7725 9.1158 9.1175 9.1410 9.1434 10.2519 10.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.0000 ( 5997 PWs) bands (ev): -40.9870 -40.9870 -40.9771 -40.9771 -40.8944 -40.8944 -40.8838 -40.8838 -40.1726 -40.1726 -40.1696 -40.1696 -40.1641 -40.1641 -40.1596 -40.1596 -7.3448 -7.3448 -7.2671 -7.2671 -7.0259 -7.0259 -7.0233 -7.0233 0.9058 0.9082 1.1126 1.1130 1.4802 1.4851 1.6994 1.7157 1.7821 1.7873 2.0668 2.0753 2.1682 2.1796 2.3796 2.3871 2.8809 2.9005 2.9765 2.9792 3.0169 3.0195 3.2770 3.2795 8.5233 8.5236 8.5678 8.5681 9.4710 9.4717 9.5713 9.5747 9.8827 9.8875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463 0.1322 ( 5977 PWs) bands (ev): -40.9856 -40.9856 -40.9787 -40.9787 -40.8927 -40.8927 -40.8852 -40.8852 -40.1722 -40.1722 -40.1701 -40.1701 -40.1634 -40.1634 -40.1602 -40.1602 -7.3277 -7.3277 -7.2637 -7.2637 -7.0520 -7.0520 -7.0230 -7.0230 1.0310 1.0370 1.1591 1.1624 1.4125 1.4133 1.6843 1.6887 1.8952 1.9063 2.0535 2.0722 2.1665 2.1783 2.3622 2.3672 2.6391 2.6624 2.9828 2.9980 3.0681 3.0805 3.2073 3.2226 8.3916 8.3926 8.6962 8.6975 9.3898 9.3911 9.7286 9.7301 9.9640 9.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.2643 ( 5992 PWs) bands (ev): -40.9823 -40.9823 -40.9823 -40.9823 -40.8889 -40.8889 -40.8889 -40.8889 -40.1712 -40.1712 -40.1712 -40.1712 -40.1617 -40.1617 -40.1617 -40.1617 -7.3026 -7.3026 -7.2676 -7.2676 -7.0678 -7.0677 -7.0338 -7.0337 1.2317 1.2365 1.2555 1.2573 1.3528 1.3554 1.5007 1.5054 1.9524 1.9638 2.0217 2.0287 2.2858 2.2990 2.3815 2.3938 2.6894 2.6894 2.7067 2.7202 3.1059 3.1116 3.1231 3.1287 8.7626 8.7632 8.7902 8.7941 9.0459 9.0480 9.2732 9.2755 10.4267 10.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6004 PWs) bands (ev): -40.9765 -40.9765 -40.9442 -40.9442 -40.9268 -40.9268 -40.8931 -40.8931 -40.1820 -40.1820 -40.1806 -40.1806 -40.1532 -40.1532 -40.1497 -40.1497 -7.2051 -7.2051 -7.0041 -7.0041 -6.9782 -6.9782 -6.9662 -6.9662 0.3709 0.3709 0.8395 0.8395 1.3681 1.3681 1.7232 1.7232 1.7770 1.7770 1.8444 1.8444 2.1322 2.1322 2.3598 2.3598 2.4316 2.4316 2.8253 2.8253 3.0018 3.0018 3.4245 3.4245 7.1953 7.1953 8.0262 8.0262 9.3957 9.3958 9.7905 9.7905 10.1632 10.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1322 ( 6007 PWs) bands (ev): -40.9736 -40.9736 -40.9532 -40.9532 -40.9175 -40.9175 -40.8962 -40.8962 -40.1818 -40.1818 -40.1808 -40.1808 -40.1527 -40.1527 -40.1502 -40.1502 -7.1836 -7.1836 -7.0544 -7.0544 -6.9613 -6.9613 -6.9570 -6.9570 0.4757 0.4762 0.8003 0.8003 1.4278 1.4305 1.6220 1.6248 1.7611 1.7691 1.8371 1.8411 1.9514 1.9612 2.0868 2.0904 2.7362 2.7376 2.8369 2.8383 3.3021 3.3031 3.3597 3.3597 7.4305 7.4308 8.1306 8.1309 8.9181 8.9186 9.3868 9.3870 9.4291 9.4296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.2643 ( 6002 PWs) bands (ev): -40.9652 -40.9652 -40.9652 -40.9652 -40.9051 -40.9051 -40.9050 -40.9050 -40.1813 -40.1813 -40.1813 -40.1813 -40.1514 -40.1514 -40.1514 -40.1514 -7.1265 -7.1265 -7.1264 -7.1264 -6.9531 -6.9531 -6.9531 -6.9531 0.6772 0.6773 0.6781 0.6789 1.5666 1.5739 1.6070 1.6091 1.6749 1.6802 1.7146 1.7156 1.8606 1.8639 1.8659 1.8715 2.9993 3.0002 3.0186 3.0254 3.3141 3.3217 3.3318 3.3353 7.9886 7.9893 7.9936 7.9941 8.6276 8.6277 8.6292 8.6294 9.8278 9.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.0000 ( 6015 PWs) bands (ev): -40.9735 -40.9735 -40.9473 -40.9473 -40.9236 -40.9236 -40.8964 -40.8964 -40.1790 -40.1790 -40.1777 -40.1777 -40.1559 -40.1559 -40.1526 -40.1526 -7.1885 -7.1885 -7.0336 -7.0336 -6.9720 -6.9720 -6.9545 -6.9545 0.4957 0.4978 0.9324 0.9339 1.3470 1.3514 1.5761 1.5784 1.7388 1.7408 1.9379 1.9455 2.0496 2.0558 2.2839 2.2867 2.4064 2.4223 2.8302 2.8324 2.8486 2.8530 3.3539 3.3549 7.7158 7.7167 8.3587 8.3592 8.9330 8.9333 9.5331 9.5346 10.1125 10.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231 0.1322 ( 6002 PWs) bands (ev): -40.9709 -40.9709 -40.9537 -40.9537 -40.9171 -40.9171 -40.8991 -40.8991 -40.1789 -40.1789 -40.1779 -40.1779 -40.1554 -40.1554 -40.1531 -40.1531 -7.1700 -7.1700 -7.0598 -7.0598 -6.9747 -6.9747 -6.9466 -6.9466 0.5717 0.5742 0.8560 0.8584 1.4200 1.4270 1.5447 1.5580 1.6565 1.6642 1.8934 1.9104 2.0322 2.0553 2.1409 2.1515 2.4962 2.5071 2.8600 2.8733 3.1154 3.1349 3.2924 3.3121 7.8086 7.8107 8.2140 8.2149 8.7190 8.7206 9.2912 9.2934 9.6401 9.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.2643 ( 6010 PWs) bands (ev): -40.9637 -40.9637 -40.9637 -40.9637 -40.9067 -40.9067 -40.9067 -40.9067 -40.1784 -40.1784 -40.1784 -40.1784 -40.1542 -40.1542 -40.1542 -40.1542 -7.1314 -7.1314 -7.1064 -7.1064 -6.9702 -6.9702 -6.9456 -6.9456 0.7123 0.7152 0.7307 0.7324 1.4794 1.4892 1.5266 1.5371 1.7373 1.7442 1.8008 1.8076 1.9077 1.9248 1.9401 1.9448 2.8510 2.8730 2.9831 2.9968 3.1028 3.1112 3.2454 3.2607 7.9352 7.9399 8.0770 8.0788 8.6445 8.6461 8.7254 8.7279 9.9858 9.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.0000 ( 5989 PWs) bands (ev): -40.9655 -40.9655 -40.9555 -40.9555 -40.9154 -40.9154 -40.9049 -40.9049 -40.1716 -40.1716 -40.1700 -40.1700 -40.1629 -40.1629 -40.1604 -40.1604 -7.1445 -7.1445 -7.0874 -7.0874 -6.9587 -6.9587 -6.9498 -6.9498 0.8547 0.8600 1.1609 1.1645 1.2805 1.2865 1.4061 1.4168 1.5801 1.5822 1.5921 1.5991 2.0604 2.0684 2.1173 2.1253 2.6306 2.6310 2.7898 2.7904 2.8161 2.8192 3.1336 3.1338 8.4884 8.4888 8.5571 8.5573 9.0187 9.0188 9.3622 9.3634 9.8702 9.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463 0.1322 ( 5994 PWs) bands (ev): -40.9642 -40.9642 -40.9572 -40.9572 -40.9135 -40.9135 -40.9063 -40.9063 -40.1714 -40.1714 -40.1703 -40.1703 -40.1625 -40.1625 -40.1607 -40.1607 -7.1376 -7.1376 -7.0825 -7.0825 -6.9795 -6.9795 -6.9431 -6.9430 0.8320 0.8376 1.0301 1.0349 1.1859 1.1943 1.3302 1.3386 1.6957 1.6978 1.9693 1.9776 2.0638 2.0750 2.2204 2.2376 2.4420 2.4540 2.8019 2.8260 2.8505 2.8636 3.0766 3.0825 8.0970 8.0990 8.5319 8.5340 8.6883 8.6924 9.1724 9.1766 10.0099 10.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.2643 ( 5992 PWs) bands (ev): -40.9610 -40.9610 -40.9609 -40.9609 -40.9097 -40.9097 -40.9097 -40.9097 -40.1709 -40.1709 -40.1709 -40.1709 -40.1616 -40.1616 -40.1616 -40.1616 -7.1280 -7.1280 -7.0808 -7.0808 -6.9913 -6.9912 -6.9447 -6.9447 0.8691 0.8740 0.8839 0.8865 1.1566 1.1635 1.2282 1.2328 2.0047 2.0113 2.0589 2.0649 2.1849 2.1974 2.2163 2.2206 2.5291 2.5386 2.5772 2.5783 2.9248 2.9283 2.9942 2.9999 8.1250 8.1273 8.1390 8.1394 8.6350 8.6368 8.6855 8.6869 10.4244 10.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5992 PWs) bands (ev): -40.9515 -40.9515 -40.9515 -40.9515 -40.9186 -40.9186 -40.9186 -40.9186 -40.1812 -40.1812 -40.1812 -40.1812 -40.1514 -40.1514 -40.1514 -40.1514 -7.0320 -7.0320 -7.0320 -7.0320 -6.9321 -6.9321 -6.9321 -6.9321 0.3857 0.3857 0.3857 0.3857 1.5448 1.5448 1.5448 1.5448 1.8333 1.8333 1.8333 1.8333 2.1238 2.1238 2.1238 2.1238 2.6468 2.6468 2.6468 2.6468 3.1018 3.1018 3.1018 3.1018 7.3385 7.3385 7.3385 7.3385 9.6865 9.6865 9.6867 9.6867 10.0032 10.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1322 ( 5988 PWs) bands (ev): -40.9515 -40.9515 -40.9515 -40.9515 -40.9186 -40.9186 -40.9186 -40.9186 -40.1812 -40.1812 -40.1812 -40.1812 -40.1514 -40.1514 -40.1514 -40.1514 -7.0316 -7.0316 -7.0316 -7.0316 -6.9332 -6.9332 -6.9332 -6.9332 0.4067 0.4067 0.4075 0.4075 1.5567 1.5567 1.5658 1.5658 1.7930 1.7930 1.8201 1.8201 1.8907 1.8907 1.9284 1.9284 2.8550 2.8550 2.8959 2.8959 3.1466 3.1466 3.1797 3.1797 7.5196 7.5196 7.5225 7.5225 9.0125 9.0125 9.0148 9.0149 9.6035 9.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2643 ( 6000 PWs) bands (ev): -40.9515 -40.9515 -40.9515 -40.9515 -40.9186 -40.9186 -40.9186 -40.9186 -40.1812 -40.1812 -40.1812 -40.1812 -40.1514 -40.1514 -40.1514 -40.1514 -7.0312 -7.0312 -7.0312 -7.0312 -6.9343 -6.9343 -6.9343 -6.9343 0.4300 0.4300 0.4310 0.4310 1.5760 1.5760 1.5849 1.5849 1.6813 1.6813 1.6994 1.6994 1.8529 1.8529 1.8822 1.8822 2.9325 2.9325 2.9397 2.9397 3.3095 3.3095 3.3169 3.3169 7.7606 7.7606 7.7606 7.7606 8.4305 8.4305 8.4306 8.4306 9.7383 9.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231 0.0000 ( 6010 PWs) bands (ev): -40.9484 -40.9484 -40.9484 -40.9484 -40.9218 -40.9218 -40.9218 -40.9218 -40.1783 -40.1783 -40.1783 -40.1783 -40.1542 -40.1542 -40.1542 -40.1542 -7.0211 -7.0211 -7.0211 -7.0211 -6.9402 -6.9402 -6.9402 -6.9402 0.4967 0.4967 0.4983 0.4983 1.4012 1.4012 1.4052 1.4052 1.9844 1.9844 1.9877 1.9877 2.0314 2.0314 2.0318 2.0318 2.4903 2.4903 2.4942 2.4942 3.0825 3.0825 3.0827 3.0827 7.8064 7.8064 7.8067 7.8067 9.1901 9.1901 9.1908 9.1908 10.3371 10.3372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231 0.1322 ( 6012 PWs) bands (ev): -40.9484 -40.9484 -40.9484 -40.9484 -40.9218 -40.9218 -40.9218 -40.9218 -40.1783 -40.1783 -40.1783 -40.1783 -40.1542 -40.1542 -40.1542 -40.1542 -7.0225 -7.0225 -7.0225 -7.0225 -6.9394 -6.9394 -6.9394 -6.9394 0.4905 0.4905 0.4926 0.4926 1.4215 1.4215 1.4292 1.4292 1.7736 1.7736 1.7890 1.7890 2.0514 2.0514 2.0729 2.0729 2.7187 2.7187 2.7516 2.7516 3.0805 3.0805 3.1081 3.1081 7.8049 7.8049 7.8070 7.8070 8.8137 8.8137 8.8169 8.8169 9.7814 9.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.2643 ( 6004 PWs) bands (ev): -40.9484 -40.9484 -40.9484 -40.9484 -40.9218 -40.9218 -40.9218 -40.9218 -40.1783 -40.1783 -40.1783 -40.1783 -40.1542 -40.1542 -40.1542 -40.1542 -7.0238 -7.0238 -7.0238 -7.0238 -6.9386 -6.9386 -6.9385 -6.9385 0.4864 0.4864 0.4887 0.4887 1.3954 1.3954 1.4052 1.4052 1.7555 1.7555 1.7800 1.7800 1.9877 1.9877 2.0141 2.0141 2.8894 2.8894 2.9144 2.9144 3.1221 3.1221 3.1494 3.1494 7.7542 7.7542 7.7567 7.7567 8.4643 8.4643 8.4676 8.4676 10.0321 10.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463 0.0000 ( 5982 PWs) bands (ev): -40.9403 -40.9403 -40.9403 -40.9403 -40.9301 -40.9301 -40.9301 -40.9301 -40.1707 -40.1707 -40.1707 -40.1707 -40.1615 -40.1615 -40.1615 -40.1615 -6.9938 -6.9938 -6.9938 -6.9938 -6.9629 -6.9629 -6.9629 -6.9629 0.8008 0.8008 0.8047 0.8047 1.1637 1.1637 1.1697 1.1697 1.8685 1.8685 1.8764 1.8764 1.8916 1.8916 1.8932 1.8932 2.6277 2.6277 2.6289 2.6289 2.9321 2.9321 2.9331 2.9331 8.6066 8.6066 8.6067 8.6067 8.8488 8.8488 8.8491 8.8492 10.2157 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463 0.1322 ( 6010 PWs) bands (ev): -40.9403 -40.9403 -40.9403 -40.9403 -40.9301 -40.9301 -40.9301 -40.9301 -40.1707 -40.1707 -40.1707 -40.1707 -40.1615 -40.1615 -40.1615 -40.1615 -7.0030 -7.0030 -7.0030 -7.0030 -6.9540 -6.9540 -6.9540 -6.9540 0.7283 0.7283 0.7329 0.7329 1.0849 1.0849 1.0914 1.0914 1.8848 1.8848 1.8945 1.8945 2.1853 2.1853 2.1989 2.1989 2.5893 2.5893 2.5941 2.5941 2.8897 2.8897 2.9035 2.9035 8.1813 8.1813 8.1851 8.1851 8.6668 8.6668 8.6711 8.6711 10.2509 10.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.2643 ( 6004 PWs) bands (ev): -40.9403 -40.9403 -40.9403 -40.9403 -40.9301 -40.9301 -40.9301 -40.9301 -40.1707 -40.1707 -40.1707 -40.1707 -40.1615 -40.1615 -40.1615 -40.1615 -7.0096 -7.0096 -7.0096 -7.0096 -6.9477 -6.9477 -6.9476 -6.9476 0.6714 0.6714 0.6752 0.6752 1.0118 1.0118 1.0179 1.0179 2.0377 2.0377 2.0553 2.0553 2.2886 2.2886 2.3062 2.3062 2.6422 2.6422 2.6749 2.6749 2.7775 2.7775 2.8153 2.8153 7.8711 7.8711 7.8728 7.8728 8.4351 8.4351 8.4371 8.4371 10.3938 10.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1231-0.1322 ( 6011 PWs) bands (ev): -41.0112 -41.0112 -40.9934 -40.9934 -40.8793 -40.8793 -40.8595 -40.8595 -40.1804 -40.1804 -40.1779 -40.1779 -40.1577 -40.1577 -40.1517 -40.1517 -7.5954 -7.5954 -7.4084 -7.4084 -7.1976 -7.1976 -7.1518 -7.1518 0.8458 0.8467 0.9001 0.9004 1.2989 1.3011 1.6862 1.6874 1.9863 1.9884 2.3832 2.3847 2.9070 2.9100 3.0211 3.0301 3.3717 3.3773 3.6706 3.6860 4.0116 4.0192 4.2835 4.2899 8.2040 8.2051 8.7473 8.7474 9.4690 9.4703 10.0058 10.0080 10.5385 10.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2463-0.1322 ( 6003 PWs) bands (ev): -41.0052 -41.0052 -40.9983 -40.9983 -40.8740 -40.8740 -40.8663 -40.8663 -40.1730 -40.1730 -40.1701 -40.1701 -40.1643 -40.1643 -40.1598 -40.1598 -7.5424 -7.5424 -7.4720 -7.4720 -7.1766 -7.1766 -7.1580 -7.1580 0.8656 0.8665 1.0174 1.0182 1.2724 1.2732 1.6547 1.6584 2.1743 2.1753 2.3365 2.3397 2.9378 2.9417 3.0774 3.0942 3.2240 3.2535 3.6164 3.6313 3.8570 3.8648 4.0882 4.0943 8.0744 8.0750 8.2948 8.2950 9.5020 9.5033 9.8462 9.8486 10.6105 10.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.1231-0.1322 ( 5996 PWs) bands (ev): -41.0061 -41.0061 -40.9883 -40.9883 -40.8841 -40.8841 -40.8644 -40.8644 -40.1801 -40.1801 -40.1779 -40.1779 -40.1574 -40.1574 -40.1519 -40.1519 -7.5346 -7.5346 -7.3551 -7.3551 -7.1572 -7.1572 -7.1132 -7.1132 0.8952 0.8968 0.9744 0.9756 1.3223 1.3261 1.7378 1.7391 1.9586 1.9618 2.3303 2.3359 2.4820 2.4917 2.9003 2.9089 3.3260 3.3363 3.4391 3.4620 3.5841 3.5945 3.8755 3.8867 8.5235 8.5244 8.7667 8.7674 9.7233 9.7248 10.0576 10.0600 10.3162 10.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2463-0.1322 ( 5997 PWs) bands (ev): -41.0001 -41.0001 -40.9932 -40.9932 -40.8788 -40.8788 -40.8712 -40.8712 -40.1728 -40.1728 -40.1701 -40.1701 -40.1640 -40.1640 -40.1599 -40.1599 -7.4835 -7.4835 -7.4145 -7.4145 -7.1396 -7.1396 -7.1178 -7.1178 0.9252 0.9281 1.0655 1.0682 1.3332 1.3345 1.7022 1.7069 2.1470 2.1487 2.2793 2.2836 2.6834 2.6909 2.8867 2.9047 3.1745 3.1813 3.2253 3.2354 3.4507 3.4593 3.6738 3.6840 8.4024 8.4028 8.5482 8.5486 9.7869 9.7894 9.9710 9.9740 10.2621 10.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.1322 ( 6002 PWs) bands (ev): -40.9919 -40.9919 -40.9741 -40.9740 -40.8976 -40.8976 -40.8783 -40.8783 -40.1796 -40.1796 -40.1778 -40.1778 -40.1565 -40.1565 -40.1523 -40.1523 -7.3724 -7.3724 -7.2171 -7.2171 -7.0600 -7.0600 -7.0232 -7.0231 0.8933 0.8965 1.1571 1.1587 1.3354 1.3379 1.5740 1.5769 1.9300 1.9456 1.9909 2.0072 2.1714 2.1798 2.4368 2.4521 2.7417 2.7499 2.9933 3.0105 3.3315 3.3645 3.4495 3.4832 8.2470 8.2493 8.6814 8.6830 9.2107 9.2113 9.5902 9.5915 10.0791 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.1322 ( 5977 PWs) bands (ev): -40.9856 -40.9856 -40.9787 -40.9787 -40.8927 -40.8927 -40.8852 -40.8852 -40.1722 -40.1722 -40.1701 -40.1701 -40.1634 -40.1634 -40.1602 -40.1602 -7.3277 -7.3277 -7.2637 -7.2637 -7.0520 -7.0520 -7.0230 -7.0230 1.0310 1.0370 1.1591 1.1624 1.4125 1.4133 1.6843 1.6887 1.8952 1.9063 2.0535 2.0722 2.1665 2.1783 2.3622 2.3672 2.6391 2.6624 2.9828 2.9980 3.0681 3.0805 3.2073 3.2226 8.3916 8.3926 8.6962 8.6975 9.3898 9.3911 9.7286 9.7301 9.9640 9.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.1322 ( 6002 PWs) bands (ev): -40.9709 -40.9709 -40.9537 -40.9537 -40.9171 -40.9171 -40.8991 -40.8991 -40.1789 -40.1789 -40.1779 -40.1779 -40.1554 -40.1554 -40.1531 -40.1531 -7.1700 -7.1700 -7.0598 -7.0598 -6.9747 -6.9747 -6.9466 -6.9466 0.5717 0.5742 0.8560 0.8584 1.4200 1.4270 1.5447 1.5580 1.6565 1.6642 1.8934 1.9104 2.0322 2.0553 2.1409 2.1515 2.4962 2.5071 2.8600 2.8733 3.1154 3.1349 3.2924 3.3121 7.8086 7.8107 8.2140 8.2149 8.7190 8.7206 9.2912 9.2934 9.6401 9.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.1322 ( 5994 PWs) bands (ev): -40.9642 -40.9642 -40.9572 -40.9572 -40.9135 -40.9135 -40.9063 -40.9063 -40.1714 -40.1714 -40.1703 -40.1703 -40.1625 -40.1625 -40.1607 -40.1607 -7.1376 -7.1376 -7.0825 -7.0825 -6.9795 -6.9795 -6.9431 -6.9430 0.8320 0.8376 1.0301 1.0349 1.1859 1.1943 1.3302 1.3386 1.6957 1.6978 1.9693 1.9776 2.0638 2.0750 2.2204 2.2376 2.4420 2.4540 2.8019 2.8260 2.8505 2.8636 3.0766 3.0825 8.0970 8.0990 8.5319 8.5340 8.6883 8.6924 9.1724 9.1766 10.0099 10.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1231-0.1322 ( 6012 PWs) bands (ev): -40.9484 -40.9484 -40.9484 -40.9484 -40.9218 -40.9218 -40.9218 -40.9218 -40.1783 -40.1783 -40.1783 -40.1783 -40.1542 -40.1542 -40.1542 -40.1542 -7.0225 -7.0225 -7.0225 -7.0225 -6.9394 -6.9394 -6.9394 -6.9394 0.4905 0.4905 0.4926 0.4926 1.4215 1.4215 1.4292 1.4292 1.7736 1.7736 1.7890 1.7890 2.0514 2.0514 2.0729 2.0729 2.7187 2.7187 2.7516 2.7516 3.0805 3.0805 3.1081 3.1081 7.8049 7.8049 7.8070 7.8070 8.8137 8.8137 8.8169 8.8169 9.7814 9.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2463-0.1322 ( 6010 PWs) bands (ev): -40.9403 -40.9403 -40.9403 -40.9403 -40.9301 -40.9301 -40.9301 -40.9301 -40.1707 -40.1707 -40.1707 -40.1707 -40.1615 -40.1615 -40.1615 -40.1615 -7.0030 -7.0030 -7.0030 -7.0030 -6.9540 -6.9540 -6.9540 -6.9540 0.7283 0.7283 0.7329 0.7329 1.0849 1.0849 1.0914 1.0914 1.8848 1.8848 1.8945 1.8945 2.1853 2.1853 2.1989 2.1989 2.5893 2.5893 2.5941 2.5941 2.8897 2.8897 2.9035 2.9035 8.1813 8.1813 8.1851 8.1851 8.6668 8.6668 8.6711 8.6711 10.2508 10.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.2110 ev ! total energy = -202.76122077 Ry Harris-Foulkes estimate = -202.76122072 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.31399392 Ry hartree contribution = 44.30968932 Ry xc contribution = -51.10221714 Ry ewald contribution = -122.65469902 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Li2S.save init_run : 14.04s CPU 25.64s WALL ( 1 calls) electrons : 270.72s CPU 274.22s WALL ( 1 calls) Called by init_run: wfcinit : 10.81s CPU 11.92s WALL ( 1 calls) potinit : 0.54s CPU 1.70s WALL ( 1 calls) Called by electrons: c_bands : 236.71s CPU 238.29s WALL ( 11 calls) sum_band : 29.36s CPU 29.96s WALL ( 11 calls) v_of_rho : 0.49s CPU 1.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.48s CPU 0.79s WALL ( 12 calls) newd : 4.38s CPU 4.58s WALL ( 12 calls) mix_rho : 0.27s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.70s WALL ( 1265 calls) cegterg : 226.47s CPU 227.80s WALL ( 605 calls) Called by sum_band: sum_band:bec : 3.66s CPU 3.78s WALL ( 605 calls) addusdens : 1.35s CPU 1.38s WALL ( 11 calls) Called by *egterg: h_psi : 126.65s CPU 129.07s WALL ( 2856 calls) s_psi : 18.52s CPU 18.58s WALL ( 2856 calls) g_psi : 0.26s CPU 0.24s WALL ( 2196 calls) cdiaghg : 53.88s CPU 53.40s WALL ( 2801 calls) cegterg:over : 16.65s CPU 16.04s WALL ( 2196 calls) cegterg:upda : 3.66s CPU 4.47s WALL ( 2196 calls) cegterg:last : 1.70s CPU 1.92s WALL ( 616 calls) Called by h_psi: h_psi:vloc : 88.05s CPU 89.33s WALL ( 2856 calls) h_psi:vnl : 38.44s CPU 39.44s WALL ( 2856 calls) add_vuspsi : 14.65s CPU 15.44s WALL ( 2856 calls) General routines calbec : 31.50s CPU 31.58s WALL ( 3461 calls) fft : 0.72s CPU 1.63s WALL ( 356 calls) ffts : 0.04s CPU 0.05s WALL ( 92 calls) fftw : 97.63s CPU 98.40s WALL ( 487280 calls) interpolate : 0.13s CPU 0.25s WALL ( 92 calls) Parallel routines fft_scatter : 66.15s CPU 66.02s WALL ( 487728 calls) PWSCF : 4m57.07s CPU 5m43.39s WALL This run was terminated on: 9:27:35 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=