Program PWSCF v.5.1.1 starts on 31Oct2015 at 14:58:29 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 77 77 21 3114 3114 457 Max 78 78 22 3117 3117 461 Sum 3737 3737 1039 149551 149551 22041 bravais-lattice index = 14 lattice parameter (alat) = 12.3048 a.u. unit-cell volume = 1062.7106 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 12.304770 celldm(2)= 1.000000 celldm(3)= 0.821758 celldm(4)= 0.359103 celldm(5)= 0.359103 celldm(6)= 0.655150 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.655150 0.755499 0.000000 ) a(3) = ( 0.295096 0.134697 0.755024 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.867176 -0.236137 ) b(2) = ( 0.000000 1.323629 -0.236137 ) b(3) = ( 0.000000 0.000000 1.324461 ) 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 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) As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2648922), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5297843), wk = 0.0160000 k( 4) = ( 0.0000000 0.2647259 -0.0472275), wk = 0.0160000 k( 5) = ( 0.0000000 0.2647259 0.2176647), wk = 0.0160000 k( 6) = ( 0.0000000 0.2647259 0.4825568), wk = 0.0160000 k( 7) = ( 0.0000000 0.2647259 -0.5770118), wk = 0.0160000 k( 8) = ( 0.0000000 0.2647259 -0.3121196), wk = 0.0160000 k( 9) = ( 0.0000000 0.5294517 -0.0944550), wk = 0.0160000 k( 10) = ( 0.0000000 0.5294517 0.1704372), wk = 0.0160000 k( 11) = ( 0.0000000 0.5294517 0.4353294), wk = 0.0160000 k( 12) = ( 0.0000000 0.5294517 -0.6242393), wk = 0.0160000 k( 13) = ( 0.0000000 0.5294517 -0.3593471), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1734352 -0.0472275), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1734352 0.2176647), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1734352 0.4825568), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1734352 -0.5770118), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1734352 -0.3121196), wk = 0.0160000 k( 19) = ( 0.2000000 0.0912906 -0.0944550), wk = 0.0160000 k( 20) = ( 0.2000000 0.0912906 0.1704372), wk = 0.0160000 k( 21) = ( 0.2000000 0.0912906 0.4353294), wk = 0.0160000 k( 22) = ( 0.2000000 0.0912906 -0.6242393), wk = 0.0160000 k( 23) = ( 0.2000000 0.0912906 -0.3593471), wk = 0.0160000 k( 24) = ( 0.2000000 0.3560165 -0.1416825), wk = 0.0160000 k( 25) = ( 0.2000000 0.3560165 0.1232097), wk = 0.0160000 k( 26) = ( 0.2000000 0.3560165 0.3881019), wk = 0.0160000 k( 27) = ( 0.2000000 0.3560165 -0.6714668), wk = 0.0160000 k( 28) = ( 0.2000000 0.3560165 -0.4065746), wk = 0.0160000 k( 29) = ( 0.2000000 -0.7028870 0.0472275), wk = 0.0160000 k( 30) = ( 0.2000000 -0.7028870 0.3121196), wk = 0.0160000 k( 31) = ( 0.2000000 -0.7028870 0.5770118), wk = 0.0160000 k( 32) = ( 0.2000000 -0.7028870 -0.4825568), wk = 0.0160000 k( 33) = ( 0.2000000 -0.7028870 -0.2176647), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4381611 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4381611 0.2648922), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4381611 0.5297843), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4381611 -0.5297843), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4381611 -0.2648922), wk = 0.0160000 k( 39) = ( 0.4000000 -0.3468705 -0.0944550), wk = 0.0160000 k( 40) = ( 0.4000000 -0.3468705 0.1704372), wk = 0.0160000 k( 41) = ( 0.4000000 -0.3468705 0.4353294), wk = 0.0160000 k( 42) = ( 0.4000000 -0.3468705 -0.6242393), wk = 0.0160000 k( 43) = ( 0.4000000 -0.3468705 -0.3593471), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0821446 -0.1416825), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0821446 0.1232097), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0821446 0.3881019), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0821446 -0.6714668), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0821446 -0.4065746), wk = 0.0160000 k( 49) = ( 0.4000000 0.1825812 -0.1889099), wk = 0.0160000 k( 50) = ( 0.4000000 0.1825812 0.0759822), wk = 0.0160000 k( 51) = ( 0.4000000 0.1825812 0.3408744), wk = 0.0160000 k( 52) = ( 0.4000000 0.1825812 -0.7186943), wk = 0.0160000 k( 53) = ( 0.4000000 0.1825812 -0.4538021), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8763222 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8763222 0.2648922), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8763222 0.5297843), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8763222 -0.5297843), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8763222 -0.2648922), wk = 0.0160000 k( 59) = ( 0.4000000 -0.6115963 -0.0472275), wk = 0.0160000 k( 60) = ( 0.4000000 -0.6115963 0.2176647), wk = 0.0160000 k( 61) = ( 0.4000000 -0.6115963 0.4825568), wk = 0.0160000 k( 62) = ( 0.4000000 -0.6115963 -0.5770118), wk = 0.0160000 k( 63) = ( 0.4000000 -0.6115963 -0.3121196), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 149551 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 788, 48) NL pseudopotentials 1.15 Mb ( 394, 192) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 3116) G-vector shells 0.02 Mb ( 3019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.31 Mb ( 788, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.28 Mb ( 192, 2, 48) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 39.99020, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 84.3 secs per-process dynamical memory: 91.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 131.1 secs total energy = -154.65843764 Ry Harris-Foulkes estimate = -154.81669248 Ry estimated scf accuracy < 0.40470977 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 170.7 secs total energy = -154.72111022 Ry Harris-Foulkes estimate = -154.72934112 Ry estimated scf accuracy < 0.04047301 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.5 total cpu time spent up to now is 208.1 secs total energy = -154.72252732 Ry Harris-Foulkes estimate = -154.72406692 Ry estimated scf accuracy < 0.01181724 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 3.1 total cpu time spent up to now is 247.8 secs total energy = -154.72357465 Ry Harris-Foulkes estimate = -154.72394424 Ry estimated scf accuracy < 0.00157885 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 4.8 total cpu time spent up to now is 295.9 secs total energy = -154.72386821 Ry Harris-Foulkes estimate = -154.72400586 Ry estimated scf accuracy < 0.00041724 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 335.0 secs total energy = -154.72393111 Ry Harris-Foulkes estimate = -154.72393088 Ry estimated scf accuracy < 0.00003352 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 377.3 secs total energy = -154.72393276 Ry Harris-Foulkes estimate = -154.72394080 Ry estimated scf accuracy < 0.00001718 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 416.8 secs total energy = -154.72393735 Ry Harris-Foulkes estimate = -154.72393779 Ry estimated scf accuracy < 0.00000169 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 456.0 secs total energy = -154.72393774 Ry Harris-Foulkes estimate = -154.72393767 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.9 total cpu time spent up to now is 499.5 secs total energy = -154.72393776 Ry Harris-Foulkes estimate = -154.72393776 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 537.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18763 PWs) bands (ev): -40.5380 -40.5380 -40.5370 -40.5370 -10.4570 -10.4570 -8.1332 -8.1332 -7.7203 -7.7203 -7.3136 -7.3136 -5.0670 -5.0670 -2.9679 -2.9679 -1.0049 -1.0049 -0.9572 -0.9572 -0.0174 -0.0174 1.0318 1.0318 1.1673 1.1673 1.8458 1.8458 2.1310 2.1310 2.5920 2.5920 3.1044 3.1044 3.3794 3.3794 4.0447 4.0447 4.3241 4.3241 7.1440 7.1440 7.6777 7.6777 8.6766 8.6766 9.4240 9.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2649 ( 18737 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.3031 -10.3022 -8.5113 -8.5060 -7.6130 -7.6050 -7.3403 -7.3364 -4.9740 -4.9717 -3.3203 -3.3195 -0.8841 -0.8731 -0.4417 -0.4325 0.0081 0.0220 0.8498 0.8546 1.6246 1.6390 1.6813 1.6980 2.3129 2.3145 2.7578 2.7914 3.0759 3.0857 3.2545 3.2793 3.8958 3.9311 4.0818 4.0892 7.4988 7.5047 7.6964 7.7066 7.9183 7.9350 9.2681 9.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5298 ( 18783 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8609 -9.8587 -9.2052 -9.2014 -7.4963 -7.4876 -7.4059 -7.3988 -4.6355 -4.6312 -4.0298 -4.0265 -0.4766 -0.4667 0.1309 0.1380 0.4456 0.4467 0.7729 0.8044 1.1923 1.2153 1.8075 1.8125 2.7304 2.7356 2.8056 2.8127 3.4763 3.4808 3.5466 3.5605 3.5781 3.6049 3.6411 3.6527 6.5167 6.5234 7.5217 7.5379 8.2027 8.2221 8.8084 8.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2647-0.0472 ( 18763 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.3677 -10.3670 -8.2652 -8.2628 -7.7452 -7.7418 -7.3450 -7.3425 -5.0698 -5.0687 -3.1206 -3.1196 -1.2095 -1.1670 -0.4517 -0.4170 -0.0842 -0.0648 0.9456 0.9605 1.4236 1.4314 2.0873 2.1109 2.2737 2.2994 2.6041 2.6137 3.1195 3.1334 3.3990 3.4082 3.8355 3.8461 4.1862 4.2108 7.0199 7.0335 7.8228 7.8467 8.6543 8.7128 9.0262 9.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2647 0.2177 ( 18769 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.2325 -10.2312 -8.5209 -8.5159 -7.6977 -7.6906 -7.3490 -7.3441 -5.1056 -5.1042 -3.4409 -3.4397 -0.7530 -0.7157 -0.4078 -0.3807 0.0494 0.0867 1.1453 1.1550 1.4511 1.4815 1.9610 1.9951 2.4451 2.4591 2.6931 2.7041 3.2458 3.2600 3.3511 3.3624 3.6928 3.7242 4.2822 4.2950 7.1668 7.2155 7.4043 7.4515 7.7701 7.8946 8.8802 8.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2647 0.4826 ( 18764 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8161 -9.8138 -9.1346 -9.1307 -7.5959 -7.5874 -7.4361 -7.4286 -4.8884 -4.8848 -4.0853 -4.0814 -0.3525 -0.3305 0.2256 0.2482 0.6777 0.7168 0.8973 0.9299 1.3527 1.3772 1.7203 1.7485 2.7938 2.7986 2.9663 2.9851 3.2209 3.2531 3.6014 3.6163 3.7237 3.7411 4.0469 4.0630 6.4458 6.4775 7.2199 7.2591 7.5505 7.5805 8.0855 8.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2647-0.5770 ( 18742 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.7633 -9.7610 -9.1966 -9.1929 -7.5814 -7.5747 -7.4886 -7.4825 -4.6455 -4.6418 -4.2966 -4.2933 -0.1827 -0.1547 0.1990 0.2211 0.6967 0.7194 1.0342 1.0563 1.2301 1.2407 1.6128 1.6328 2.6436 2.6597 3.0889 3.0984 3.1733 3.1809 3.5902 3.6029 3.7782 3.7850 3.9849 4.0020 6.2607 6.2854 7.4152 7.4497 7.9243 7.9910 8.2509 8.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2647-0.3121 ( 18753 PWs) bands (ev): -40.5378 -40.5378 -40.5371 -40.5371 -10.2029 -10.2017 -8.5677 -8.5633 -7.7036 -7.6974 -7.4035 -7.3993 -4.9313 -4.9294 -3.5618 -3.5612 -0.8203 -0.7747 -0.2268 -0.1835 0.2552 0.2799 1.0783 1.0927 1.4516 1.4762 1.7800 1.7942 2.4891 2.4969 2.7159 2.7352 3.0816 3.0937 3.3028 3.3149 3.7048 3.7469 4.1502 4.1626 7.1868 7.2832 7.6183 7.7529 8.3750 8.4243 8.6989 8.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5295-0.0945 ( 18759 PWs) bands (ev): -40.5377 -40.5377 -40.5372 -40.5372 -10.1903 -10.1897 -8.5372 -8.5356 -7.7424 -7.7401 -7.4029 -7.4010 -5.0374 -5.0369 -3.4001 -3.3995 -1.0936 -1.0723 -0.2857 -0.2708 0.3037 0.3182 0.9742 0.9796 1.4624 1.4856 1.9218 1.9406 2.6036 2.6195 2.9622 2.9897 3.3203 3.3246 3.4838 3.4975 3.7371 3.7596 4.3014 4.3237 6.0125 6.0337 8.1090 8.1546 8.3186 8.3780 8.5744 8.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5295 0.1704 ( 18762 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0620 -10.0607 -8.6414 -8.6382 -7.7919 -7.7875 -7.4348 -7.4300 -5.1225 -5.1215 -3.7352 -3.7319 -0.5196 -0.5032 -0.2830 -0.2573 0.4641 0.4889 1.1304 1.1572 1.5592 1.5870 1.8903 1.9104 2.6338 2.6548 3.0239 3.0382 3.3254 3.3500 3.5542 3.5697 3.8707 3.8962 4.3358 4.3465 6.2288 6.2541 7.3043 7.3242 7.5459 7.5731 8.1524 8.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5295 0.4353 ( 18753 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6770 -9.6746 -9.0787 -9.0750 -7.7379 -7.7300 -7.5635 -7.5561 -5.0840 -5.0818 -4.2763 -4.2723 -0.2544 -0.2374 0.4922 0.5084 0.8813 0.8855 1.3366 1.3634 1.4782 1.5125 1.9196 1.9467 2.4791 2.4834 3.2113 3.2450 3.4483 3.4615 3.7538 3.7643 4.1580 4.1731 4.4409 4.4573 6.0814 6.1468 6.6489 6.7270 6.9662 7.0126 7.2887 7.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5295-0.6242 ( 18746 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6357 -9.6334 -9.1254 -9.1218 -7.7429 -7.7362 -7.5851 -7.5780 -4.9472 -4.9449 -4.3928 -4.3899 -0.0711 -0.0455 0.5030 0.5245 0.7541 0.7657 1.2715 1.2943 1.5339 1.5679 1.7753 1.8214 2.6030 2.6165 3.1866 3.1986 3.4027 3.4265 3.6999 3.7116 4.1312 4.1386 4.4877 4.5077 6.0699 6.0999 6.6613 6.6985 7.0912 7.1586 7.4000 7.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5295-0.3593 ( 18750 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0381 -10.0370 -8.6740 -8.6711 -7.8038 -7.7995 -7.4642 -7.4597 -4.9941 -4.9934 -3.8327 -3.8303 -0.6134 -0.5790 0.0654 0.0964 0.5464 0.5774 1.0025 1.0283 1.4375 1.4730 1.6886 1.7019 2.6603 2.6693 3.1393 3.1464 3.2877 3.2982 3.5449 3.5624 3.9195 3.9377 4.2187 4.2590 6.1950 6.2070 7.2779 7.2999 8.0171 8.0525 8.2713 8.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1734-0.0472 ( 18763 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.3677 -10.3670 -8.2652 -8.2628 -7.7452 -7.7418 -7.3450 -7.3425 -5.0698 -5.0687 -3.1206 -3.1196 -1.2095 -1.1670 -0.4517 -0.4170 -0.0842 -0.0648 0.9456 0.9605 1.4236 1.4314 2.0873 2.1109 2.2737 2.2994 2.6041 2.6137 3.1195 3.1334 3.3990 3.4082 3.8355 3.8461 4.1862 4.2108 7.0199 7.0335 7.8228 7.8467 8.6543 8.7128 9.0262 9.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1734 0.2177 ( 18769 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.2325 -10.2312 -8.5209 -8.5159 -7.6977 -7.6906 -7.3490 -7.3441 -5.1056 -5.1042 -3.4409 -3.4397 -0.7530 -0.7157 -0.4078 -0.3807 0.0494 0.0867 1.1453 1.1550 1.4511 1.4815 1.9610 1.9951 2.4451 2.4591 2.6931 2.7041 3.2458 3.2600 3.3511 3.3624 3.6928 3.7242 4.2822 4.2950 7.1668 7.2155 7.4043 7.4515 7.7701 7.8946 8.8802 8.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1734 0.4826 ( 18764 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8161 -9.8138 -9.1346 -9.1307 -7.5959 -7.5874 -7.4361 -7.4286 -4.8884 -4.8848 -4.0853 -4.0814 -0.3525 -0.3305 0.2256 0.2482 0.6777 0.7168 0.8973 0.9299 1.3527 1.3772 1.7203 1.7485 2.7938 2.7986 2.9663 2.9851 3.2209 3.2531 3.6014 3.6163 3.7237 3.7411 4.0469 4.0630 6.4458 6.4775 7.2199 7.2591 7.5505 7.5805 8.0855 8.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1734-0.5770 ( 18742 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.7633 -9.7610 -9.1966 -9.1929 -7.5814 -7.5747 -7.4886 -7.4825 -4.6455 -4.6418 -4.2966 -4.2933 -0.1827 -0.1547 0.1990 0.2211 0.6967 0.7194 1.0342 1.0563 1.2301 1.2407 1.6128 1.6328 2.6436 2.6597 3.0889 3.0984 3.1733 3.1809 3.5902 3.6029 3.7782 3.7850 3.9849 4.0020 6.2607 6.2854 7.4152 7.4497 7.9243 7.9910 8.2509 8.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1734-0.3121 ( 18753 PWs) bands (ev): -40.5378 -40.5378 -40.5371 -40.5371 -10.2029 -10.2017 -8.5677 -8.5633 -7.7036 -7.6974 -7.4035 -7.3993 -4.9313 -4.9294 -3.5618 -3.5612 -0.8203 -0.7747 -0.2268 -0.1835 0.2552 0.2799 1.0783 1.0927 1.4516 1.4762 1.7800 1.7942 2.4891 2.4969 2.7159 2.7352 3.0816 3.0937 3.3028 3.3149 3.7048 3.7469 4.1502 4.1626 7.1868 7.2832 7.6183 7.7529 8.3750 8.4243 8.6989 8.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0913-0.0945 ( 18785 PWs) bands (ev): -40.5380 -40.5380 -40.5370 -40.5370 -10.4183 -10.4181 -8.1888 -8.1886 -7.7204 -7.7204 -7.4305 -7.4295 -4.8874 -4.8854 -2.9848 -2.9831 -1.0595 -1.0561 -0.9924 -0.9871 0.3278 0.3467 1.0362 1.0539 1.1234 1.1276 1.9924 1.9995 2.3259 2.3290 2.3724 2.3747 2.8651 2.8689 3.2379 3.2425 3.9420 3.9531 4.1319 4.1319 7.2233 7.2261 8.4565 8.4600 8.6566 8.6742 8.9508 8.9529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0913 0.1704 ( 18784 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.2962 -10.2950 -8.4949 -8.4891 -7.6320 -7.6236 -7.3719 -7.3669 -4.9887 -4.9881 -3.2593 -3.2587 -0.8132 -0.8035 -0.4194 -0.4146 -0.1552 -0.1359 0.8497 0.8497 1.6717 1.6925 1.8319 1.8500 2.3862 2.3977 2.6433 2.6676 2.9945 3.0205 3.2285 3.2304 3.9088 3.9479 4.1147 4.1194 7.4754 7.4862 7.7428 7.7535 7.8520 7.8717 9.1268 9.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0913 0.4353 ( 18756 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8881 -9.8857 -9.1476 -9.1434 -7.5520 -7.5428 -7.3828 -7.3749 -4.7871 -4.7834 -3.8370 -3.8336 -0.4817 -0.4618 0.0609 0.0665 0.1703 0.1738 0.8184 0.8252 1.4023 1.4298 1.9669 1.9718 2.6345 2.6393 2.9558 2.9806 3.2087 3.2273 3.5547 3.5803 3.6028 3.6107 3.9249 3.9277 6.6614 6.6623 7.1832 7.1985 7.5446 7.5799 8.5437 8.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0913-0.6242 ( 18786 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.7904 -9.7881 -9.2613 -9.2575 -7.5274 -7.5205 -7.4819 -7.4732 -4.3263 -4.3223 -4.2107 -4.2075 -0.4841 -0.4792 -0.0233 -0.0221 0.5535 0.5784 1.0436 1.0546 1.1465 1.1805 1.7145 1.7196 2.7821 2.7947 2.9182 2.9271 3.0695 3.0715 3.3258 3.3420 3.7542 3.7824 3.9610 3.9875 6.2689 6.2714 7.6434 7.6529 7.7765 7.7791 8.6697 8.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0913-0.3593 ( 18754 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.2411 -10.2402 -8.5822 -8.5774 -7.6203 -7.6131 -7.4961 -7.4929 -4.6579 -4.6551 -3.4396 -3.4391 -0.9394 -0.9351 -0.5274 -0.5062 0.6795 0.7106 0.7550 0.7624 1.5491 1.5674 1.6280 1.6375 2.4304 2.4368 2.5790 2.5826 2.8686 2.8709 3.3167 3.3349 3.7729 3.7774 3.9056 3.9297 7.4988 7.5014 7.7438 7.7489 8.4580 8.4725 8.6522 8.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3560-0.1417 ( 18768 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.3097 -10.3090 -8.3406 -8.3389 -7.7465 -7.7435 -7.5007 -7.4987 -4.8150 -4.8130 -3.1694 -3.1678 -1.2628 -1.2180 -0.4915 -0.4545 0.5275 0.5548 0.8854 0.9065 1.1703 1.2062 2.0534 2.0627 2.3953 2.4060 2.7389 2.7572 2.8876 2.9016 3.2266 3.2449 3.6975 3.7086 4.0731 4.1061 7.0497 7.0548 8.3092 8.3529 8.5091 8.5354 8.8051 8.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3560 0.1232 ( 18778 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.1923 -10.1908 -8.5516 -8.5465 -7.7194 -7.7123 -7.4474 -7.4423 -4.9583 -4.9562 -3.4905 -3.4880 -0.7371 -0.6911 -0.2313 -0.1990 0.1114 0.1396 1.1413 1.1611 1.4926 1.5069 2.0320 2.0435 2.2336 2.2546 2.7663 2.7924 2.9853 3.0102 3.2987 3.3262 3.7404 3.7803 4.1474 4.1640 7.1937 7.2619 7.7200 7.8133 8.1836 8.2137 8.6152 8.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3560 0.3881 ( 18754 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8039 -9.8013 -9.1170 -9.1126 -7.6333 -7.6240 -7.4750 -7.4669 -4.8805 -4.8767 -4.0417 -4.0371 -0.2658 -0.2420 0.1705 0.1913 0.6367 0.6630 0.8656 0.8812 1.5042 1.5266 1.8319 1.8521 2.6374 2.6577 2.8387 2.8457 3.2466 3.2806 3.5043 3.5112 3.8808 3.8969 4.1073 4.1234 6.4312 6.4732 7.2237 7.2789 7.4482 7.4962 8.0473 8.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3560-0.6715 ( 18766 PWs) bands (ev): -40.5376 -40.5376 -40.5374 -40.5374 -9.7155 -9.7130 -9.2160 -9.2121 -7.6141 -7.6122 -7.5568 -7.5529 -4.5804 -4.5772 -4.2426 -4.2410 -0.2421 -0.2086 0.1259 0.1587 0.7135 0.7289 1.0010 1.0375 1.4124 1.4308 1.7486 1.7761 2.6092 2.6335 2.7696 2.7965 3.2003 3.2141 3.5656 3.5858 3.8551 3.8635 4.2617 4.2868 6.1302 6.1613 7.3507 7.3663 7.4510 7.4894 8.1224 8.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3560-0.4066 ( 18755 PWs) bands (ev): -40.5378 -40.5378 -40.5371 -40.5371 -10.1413 -10.1401 -8.6218 -8.6176 -7.7219 -7.7159 -7.5485 -7.5441 -4.6691 -4.6669 -3.6201 -3.6188 -0.8675 -0.8199 -0.2275 -0.1863 0.6026 0.6248 0.9379 0.9744 1.4381 1.4505 1.8241 1.8381 2.5473 2.5710 2.6823 2.7033 2.8446 2.8717 3.3621 3.3815 3.7248 3.7711 4.0581 4.0791 7.1484 7.2333 7.6084 7.7408 7.9666 8.0013 8.5513 8.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.7029 0.0472 ( 18770 PWs) bands (ev): -40.5377 -40.5377 -40.5372 -40.5372 -10.1627 -10.1622 -8.5631 -8.5625 -7.7466 -7.7453 -7.4738 -7.4728 -4.9270 -4.9257 -3.4071 -3.4053 -1.1051 -1.0792 -0.2851 -0.2628 0.3441 0.3575 1.0572 1.0704 1.3717 1.4015 1.8646 1.8711 2.8298 2.8409 2.9019 2.9192 3.0758 3.0913 3.5238 3.5383 3.8454 3.8616 4.3635 4.4173 5.9228 5.9396 7.7953 7.8436 8.1816 8.2021 8.3877 8.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.7029 0.3121 ( 18768 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0330 -10.0317 -8.6709 -8.6679 -7.8062 -7.8018 -7.4827 -7.4782 -4.9989 -4.9967 -3.8207 -3.8174 -0.5129 -0.4893 -0.0723 -0.0430 0.7137 0.7289 0.9092 0.9260 1.4510 1.4618 1.6821 1.7071 2.7267 2.7323 3.0915 3.1061 3.2104 3.2246 3.5780 3.5903 3.9744 3.9991 4.1989 4.2307 6.1792 6.1960 7.3072 7.3224 7.9555 8.0073 8.3684 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.7029 0.5770 ( 18752 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6534 -9.6508 -9.0941 -9.0902 -7.7549 -7.7472 -7.5853 -7.5779 -4.9466 -4.9431 -4.4253 -4.4200 0.1154 0.1364 0.5034 0.5147 0.6997 0.7140 1.1999 1.2105 1.5525 1.5679 1.7108 1.7340 2.8654 2.8809 3.1095 3.1299 3.3426 3.3591 3.4967 3.5108 4.2465 4.2602 4.3314 4.3451 6.1015 6.1636 6.7079 6.7756 7.1337 7.2001 7.4515 7.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.7029-0.4826 ( 18766 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6298 -9.6273 -9.1182 -9.1145 -7.7499 -7.7424 -7.6108 -7.6028 -4.9236 -4.9201 -4.4030 -4.3995 -0.0090 0.0069 0.5718 0.5994 0.6857 0.6949 1.1995 1.2187 1.4838 1.5173 1.9195 1.9664 2.5685 2.5809 3.1504 3.1801 3.3586 3.3935 3.6584 3.6784 4.1914 4.2032 4.5066 4.5267 6.0628 6.1030 6.6647 6.7057 7.0671 7.1336 7.4138 7.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.7029-0.2177 ( 18751 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0190 -10.0178 -8.6835 -8.6806 -7.8057 -7.8016 -7.5204 -7.5158 -4.9445 -4.9423 -3.7978 -3.7947 -0.5979 -0.5590 -0.0649 -0.0443 0.5052 0.5157 1.1469 1.1662 1.3619 1.3871 1.9027 1.9250 2.6323 2.6551 2.9666 2.9953 3.2093 3.2209 3.6586 3.6774 3.9803 4.0013 4.3768 4.4236 6.1065 6.1196 7.2752 7.3107 7.4550 7.4918 8.1231 8.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.0000 ( 18743 PWs) bands (ev): -40.5377 -40.5377 -40.5372 -40.5372 -10.2079 -10.2072 -8.5090 -8.5067 -7.7464 -7.7428 -7.3727 -7.3695 -5.1005 -5.0998 -3.3525 -3.3510 -1.0533 -1.0345 -0.3030 -0.2891 -0.1138 -0.0902 1.1767 1.2127 1.5049 1.5440 2.0997 2.1178 2.4799 2.4949 3.0425 3.0714 3.3214 3.3607 3.5578 3.5871 3.6721 3.6820 4.4227 4.4308 6.0271 6.0569 7.4063 7.4479 8.2391 8.2997 8.5034 8.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382 0.2649 ( 18752 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0652 -10.0640 -8.6411 -8.6380 -7.7958 -7.7915 -7.4220 -7.4174 -5.1063 -5.1051 -3.7659 -3.7634 -0.5119 -0.4879 -0.2738 -0.2364 0.4722 0.5000 1.1340 1.1610 1.4018 1.4219 1.9576 1.9830 2.6745 2.6954 3.0002 3.0170 3.3405 3.3710 3.6188 3.6310 3.8765 3.9019 4.2885 4.3015 6.2211 6.2446 7.3082 7.3376 7.5486 7.5943 8.1714 8.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382 0.5298 ( 18730 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6632 -9.6609 -9.1046 -9.1011 -7.7322 -7.7252 -7.5600 -7.5531 -4.9397 -4.9366 -4.4594 -4.4551 0.0602 0.0783 0.4835 0.5067 0.7925 0.7999 1.1199 1.1339 1.4864 1.5169 1.7260 1.7683 2.9269 2.9403 3.1581 3.1803 3.3819 3.4083 3.5405 3.5533 4.1439 4.1538 4.2774 4.2951 6.1460 6.1915 6.7153 6.7771 7.1250 7.2042 7.4454 7.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.5298 ( 18730 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6632 -9.6609 -9.1046 -9.1011 -7.7322 -7.7252 -7.5600 -7.5531 -4.9397 -4.9366 -4.4594 -4.4551 0.0602 0.0783 0.4835 0.5067 0.7925 0.7999 1.1199 1.1339 1.4864 1.5169 1.7260 1.7683 2.9269 2.9403 3.1581 3.1803 3.3819 3.4083 3.5405 3.5533 4.1439 4.1538 4.2774 4.2951 6.1460 6.1915 6.7153 6.7771 7.1250 7.2042 7.4454 7.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.2649 ( 18752 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0652 -10.0640 -8.6411 -8.6380 -7.7958 -7.7915 -7.4220 -7.4174 -5.1063 -5.1051 -3.7659 -3.7634 -0.5119 -0.4879 -0.2738 -0.2364 0.4722 0.5000 1.1340 1.1610 1.4018 1.4219 1.9576 1.9830 2.6745 2.6954 3.0002 3.0170 3.3405 3.3710 3.6188 3.6310 3.8765 3.9019 4.2885 4.3015 6.2211 6.2446 7.3082 7.3376 7.5486 7.5943 8.1714 8.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3469-0.0945 ( 18759 PWs) bands (ev): -40.5377 -40.5377 -40.5372 -40.5372 -10.1903 -10.1897 -8.5372 -8.5356 -7.7424 -7.7401 -7.4029 -7.4010 -5.0374 -5.0369 -3.4001 -3.3995 -1.0936 -1.0723 -0.2857 -0.2708 0.3037 0.3182 0.9742 0.9796 1.4624 1.4856 1.9218 1.9406 2.6036 2.6195 2.9622 2.9897 3.3203 3.3246 3.4838 3.4975 3.7371 3.7596 4.3014 4.3237 6.0125 6.0337 8.1090 8.1546 8.3186 8.3780 8.5744 8.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3469 0.1704 ( 18762 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0620 -10.0607 -8.6414 -8.6382 -7.7919 -7.7875 -7.4348 -7.4300 -5.1225 -5.1215 -3.7352 -3.7319 -0.5196 -0.5032 -0.2830 -0.2573 0.4641 0.4889 1.1304 1.1572 1.5592 1.5870 1.8903 1.9104 2.6338 2.6548 3.0239 3.0382 3.3254 3.3500 3.5542 3.5697 3.8707 3.8962 4.3358 4.3465 6.2288 6.2541 7.3043 7.3242 7.5459 7.5731 8.1524 8.1945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3469 0.4353 ( 18753 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6770 -9.6746 -9.0787 -9.0750 -7.7379 -7.7300 -7.5635 -7.5561 -5.0840 -5.0818 -4.2763 -4.2723 -0.2544 -0.2374 0.4922 0.5084 0.8813 0.8855 1.3366 1.3634 1.4782 1.5125 1.9196 1.9467 2.4791 2.4834 3.2113 3.2450 3.4483 3.4615 3.7538 3.7643 4.1580 4.1731 4.4409 4.4573 6.0814 6.1468 6.6489 6.7270 6.9662 7.0126 7.2887 7.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3469-0.6242 ( 18746 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6357 -9.6334 -9.1254 -9.1218 -7.7429 -7.7362 -7.5851 -7.5780 -4.9472 -4.9449 -4.3928 -4.3899 -0.0711 -0.0455 0.5030 0.5245 0.7541 0.7657 1.2715 1.2943 1.5339 1.5679 1.7753 1.8214 2.6030 2.6165 3.1866 3.1986 3.4027 3.4265 3.6999 3.7116 4.1312 4.1386 4.4877 4.5077 6.0699 6.0999 6.6613 6.6985 7.0912 7.1586 7.4000 7.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3469-0.3593 ( 18750 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0381 -10.0370 -8.6740 -8.6711 -7.8038 -7.7995 -7.4642 -7.4597 -4.9941 -4.9934 -3.8327 -3.8303 -0.6134 -0.5790 0.0654 0.0964 0.5464 0.5774 1.0025 1.0283 1.4375 1.4730 1.6886 1.7019 2.6603 2.6693 3.1393 3.1464 3.2877 3.2982 3.5449 3.5624 3.9195 3.9377 4.2187 4.2590 6.1950 6.2070 7.2779 7.2999 8.0171 8.0525 8.2713 8.2952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0821-0.1417 ( 18768 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.3097 -10.3090 -8.3406 -8.3389 -7.7465 -7.7435 -7.5007 -7.4987 -4.8150 -4.8130 -3.1694 -3.1678 -1.2628 -1.2180 -0.4915 -0.4545 0.5275 0.5548 0.8854 0.9065 1.1703 1.2062 2.0534 2.0627 2.3953 2.4060 2.7389 2.7572 2.8876 2.9016 3.2266 3.2449 3.6975 3.7086 4.0731 4.1061 7.0497 7.0548 8.3092 8.3529 8.5091 8.5354 8.8051 8.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0821 0.1232 ( 18778 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.1923 -10.1908 -8.5516 -8.5465 -7.7194 -7.7123 -7.4474 -7.4423 -4.9583 -4.9562 -3.4905 -3.4880 -0.7371 -0.6911 -0.2313 -0.1990 0.1114 0.1396 1.1413 1.1611 1.4926 1.5069 2.0320 2.0435 2.2336 2.2546 2.7663 2.7924 2.9853 3.0102 3.2987 3.3262 3.7404 3.7803 4.1474 4.1640 7.1937 7.2619 7.7200 7.8133 8.1836 8.2137 8.6152 8.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0821 0.3881 ( 18754 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8039 -9.8013 -9.1170 -9.1126 -7.6333 -7.6240 -7.4750 -7.4669 -4.8805 -4.8767 -4.0417 -4.0371 -0.2658 -0.2420 0.1705 0.1913 0.6367 0.6630 0.8656 0.8812 1.5042 1.5266 1.8319 1.8521 2.6374 2.6577 2.8387 2.8457 3.2466 3.2806 3.5043 3.5112 3.8808 3.8969 4.1073 4.1234 6.4312 6.4732 7.2237 7.2789 7.4482 7.4962 8.0473 8.1000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0821-0.6715 ( 18766 PWs) bands (ev): -40.5376 -40.5376 -40.5374 -40.5374 -9.7155 -9.7130 -9.2160 -9.2121 -7.6141 -7.6122 -7.5568 -7.5529 -4.5804 -4.5772 -4.2426 -4.2410 -0.2421 -0.2086 0.1259 0.1587 0.7135 0.7289 1.0010 1.0375 1.4124 1.4308 1.7486 1.7761 2.6092 2.6335 2.7696 2.7965 3.2003 3.2141 3.5656 3.5858 3.8551 3.8635 4.2617 4.2868 6.1302 6.1613 7.3507 7.3663 7.4509 7.4894 8.1223 8.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0821-0.4066 ( 18755 PWs) bands (ev): -40.5378 -40.5378 -40.5371 -40.5371 -10.1413 -10.1401 -8.6218 -8.6176 -7.7219 -7.7159 -7.5485 -7.5441 -4.6691 -4.6669 -3.6201 -3.6188 -0.8675 -0.8199 -0.2275 -0.1863 0.6026 0.6248 0.9379 0.9744 1.4381 1.4505 1.8241 1.8381 2.5473 2.5710 2.6823 2.7033 2.8446 2.8717 3.3621 3.3815 3.7248 3.7711 4.0581 4.0791 7.1484 7.2333 7.6084 7.7408 7.9666 8.0013 8.5513 8.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1826-0.1889 ( 18776 PWs) bands (ev): -40.5380 -40.5380 -40.5370 -40.5370 -10.3509 -10.3507 -8.2714 -8.2713 -7.7197 -7.7197 -7.6161 -7.6155 -4.5811 -4.5796 -3.0074 -3.0065 -1.1449 -1.1443 -0.9838 -0.9762 0.7252 0.7318 0.8985 0.9207 1.3399 1.3645 1.8801 1.8837 2.3022 2.3045 2.4849 2.4888 2.8373 2.8374 3.1009 3.1020 3.8426 3.8493 3.9055 3.9057 7.3439 7.3451 7.9560 7.9578 8.1657 8.1658 8.5997 8.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1826 0.0760 ( 18762 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.2288 -10.2275 -8.5587 -8.5533 -7.6472 -7.6393 -7.5454 -7.5405 -4.6888 -4.6882 -3.3571 -3.3556 -0.8818 -0.8788 -0.4537 -0.4463 0.4322 0.4649 0.7569 0.7607 1.6333 1.6490 2.0197 2.0360 2.2058 2.2269 2.5297 2.5410 2.8553 2.8670 3.1361 3.1386 3.8381 3.8448 4.0163 4.0462 7.5931 7.6264 7.7587 7.7601 8.3348 8.3426 8.3740 8.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1826 0.3409 ( 18783 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.8380 -9.8353 -9.1730 -9.1685 -7.5661 -7.5566 -7.4837 -7.4754 -4.6106 -4.6076 -3.9481 -3.9445 -0.3663 -0.3576 0.1857 0.2083 0.3104 0.3128 0.6679 0.6751 1.4420 1.4706 1.9797 1.9879 2.4978 2.5250 2.6545 2.6577 3.1942 3.2049 3.5200 3.5297 3.7899 3.8048 3.8802 3.9145 6.5489 6.5587 7.4165 7.4609 8.0616 8.0943 8.6956 8.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1826-0.7187 ( 18771 PWs) bands (ev): -40.5376 -40.5376 -40.5373 -40.5373 -9.7747 -9.7720 -9.2433 -9.2392 -7.5767 -7.5689 -7.5214 -7.5122 -4.3148 -4.3118 -4.1637 -4.1602 -0.4558 -0.4515 0.0797 0.0985 0.4769 0.4993 0.9841 1.0036 1.1715 1.1819 1.8711 1.8719 2.6074 2.6180 2.8154 2.8207 3.2320 3.2407 3.3902 3.4057 3.4867 3.4907 4.1811 4.2066 6.3236 6.3472 7.5639 7.5855 7.7213 7.7475 8.6325 8.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1826-0.4538 ( 18768 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.1919 -10.1908 -8.6101 -8.6053 -7.6391 -7.6321 -7.6232 -7.6193 -4.4669 -4.4659 -3.4511 -3.4505 -0.9593 -0.9570 -0.4970 -0.4838 0.5142 0.5324 1.0332 1.0596 1.5113 1.5125 1.8026 1.8044 2.4290 2.4360 2.5182 2.5281 2.8829 2.8862 3.2339 3.2345 3.6591 3.6624 3.9655 3.9969 7.4423 7.5077 7.7677 7.8226 7.9119 7.9336 8.3595 8.3626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.8763-0.0000 ( 18782 PWs) bands (ev): -40.5379 -40.5379 -40.5371 -40.5371 -10.2716 -10.2709 -8.3805 -8.3792 -7.7473 -7.7450 -7.6016 -7.6008 -4.6478 -4.6465 -3.1824 -3.1805 -1.2729 -1.2273 -0.5078 -0.4683 0.5947 0.6188 0.8516 0.8949 1.2404 1.2587 2.1267 2.1329 2.4343 2.4681 2.5973 2.6070 3.0195 3.0396 3.1400 3.1563 3.7015 3.7252 3.9957 4.0390 7.0537 7.0675 7.8040 7.8459 8.1293 8.1589 8.5840 8.6094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.8763 0.2649 ( 18772 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.1342 -10.1328 -8.6123 -8.6078 -7.7328 -7.7267 -7.5733 -7.5690 -4.6829 -4.6805 -3.5911 -3.5887 -0.8148 -0.7673 -0.2073 -0.1689 0.6801 0.7071 0.7202 0.7490 1.5220 1.5325 1.9809 2.0062 2.3477 2.3804 2.6242 2.6525 2.9620 2.9752 3.2883 3.2991 3.8316 3.8725 4.0409 4.0742 7.1447 7.2084 7.6629 7.7503 7.9754 8.0245 8.3788 8.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.8763 0.5298 ( 18770 PWs) bands (ev): -40.5376 -40.5376 -40.5374 -40.5374 -9.7417 -9.7389 -9.1706 -9.1663 -7.6334 -7.6258 -7.5579 -7.5510 -4.6240 -4.6197 -4.2450 -4.2403 -0.0779 -0.0531 0.3657 0.3892 0.5377 0.5488 0.8869 0.8997 1.3366 1.3631 1.7834 1.8061 2.5046 2.5250 2.8367 2.8573 3.2472 3.2640 3.5108 3.5326 3.8664 3.8750 4.1279 4.1587 6.2846 6.3195 7.3180 7.3623 7.8734 7.9319 8.2056 8.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.8763-0.5298 ( 18770 PWs) bands (ev): -40.5376 -40.5376 -40.5374 -40.5374 -9.7417 -9.7389 -9.1706 -9.1663 -7.6334 -7.6258 -7.5579 -7.5510 -4.6240 -4.6197 -4.2450 -4.2403 -0.0779 -0.0531 0.3657 0.3892 0.5377 0.5488 0.8869 0.8997 1.3366 1.3631 1.7834 1.8061 2.5046 2.5250 2.8367 2.8573 3.2472 3.2640 3.5108 3.5326 3.8664 3.8750 4.1279 4.1587 6.2846 6.3195 7.3180 7.3623 7.8734 7.9319 8.2056 8.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.8763-0.2649 ( 18772 PWs) bands (ev): -40.5378 -40.5378 -40.5372 -40.5372 -10.1342 -10.1328 -8.6123 -8.6078 -7.7328 -7.7267 -7.5733 -7.5690 -4.6829 -4.6805 -3.5911 -3.5887 -0.8148 -0.7673 -0.2073 -0.1689 0.6801 0.7071 0.7202 0.7490 1.5220 1.5325 1.9809 2.0062 2.3477 2.3804 2.6242 2.6525 2.9620 2.9752 3.2883 3.2991 3.8316 3.8725 4.0409 4.0742 7.1447 7.2084 7.6629 7.7503 7.9754 8.0245 8.3788 8.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6116-0.0472 ( 18770 PWs) bands (ev): -40.5377 -40.5377 -40.5372 -40.5372 -10.1627 -10.1622 -8.5631 -8.5625 -7.7466 -7.7453 -7.4738 -7.4728 -4.9270 -4.9257 -3.4071 -3.4053 -1.1051 -1.0792 -0.2851 -0.2628 0.3441 0.3575 1.0572 1.0704 1.3717 1.4015 1.8646 1.8711 2.8298 2.8409 2.9019 2.9192 3.0758 3.0913 3.5238 3.5383 3.8454 3.8616 4.3635 4.4173 5.9228 5.9396 7.7953 7.8436 8.1816 8.2021 8.3877 8.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6116 0.2177 ( 18751 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0190 -10.0178 -8.6835 -8.6806 -7.8057 -7.8016 -7.5204 -7.5158 -4.9445 -4.9423 -3.7978 -3.7947 -0.5979 -0.5590 -0.0649 -0.0443 0.5052 0.5157 1.1469 1.1662 1.3619 1.3871 1.9027 1.9250 2.6323 2.6551 2.9666 2.9953 3.2093 3.2209 3.6586 3.6774 3.9803 4.0013 4.3768 4.4236 6.1065 6.1196 7.2752 7.3107 7.4550 7.4918 8.1231 8.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6116 0.4826 ( 18766 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6298 -9.6273 -9.1182 -9.1145 -7.7499 -7.7424 -7.6108 -7.6028 -4.9236 -4.9201 -4.4030 -4.3995 -0.0090 0.0069 0.5718 0.5994 0.6857 0.6949 1.1995 1.2187 1.4838 1.5173 1.9195 1.9664 2.5685 2.5809 3.1504 3.1801 3.3586 3.3935 3.6584 3.6784 4.1914 4.2032 4.5066 4.5267 6.0628 6.1030 6.6647 6.7057 7.0671 7.1336 7.4138 7.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6116-0.5770 ( 18752 PWs) bands (ev): -40.5375 -40.5375 -40.5374 -40.5374 -9.6534 -9.6508 -9.0941 -9.0902 -7.7549 -7.7472 -7.5853 -7.5779 -4.9466 -4.9431 -4.4253 -4.4200 0.1154 0.1364 0.5034 0.5147 0.6997 0.7140 1.1999 1.2105 1.5525 1.5679 1.7108 1.7340 2.8654 2.8809 3.1095 3.1299 3.3426 3.3591 3.4967 3.5108 4.2465 4.2602 4.3314 4.3451 6.1015 6.1636 6.7079 6.7756 7.1337 7.2001 7.4515 7.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.6116-0.3121 ( 18768 PWs) bands (ev): -40.5377 -40.5377 -40.5373 -40.5373 -10.0330 -10.0317 -8.6709 -8.6679 -7.8062 -7.8018 -7.4827 -7.4782 -4.9989 -4.9967 -3.8207 -3.8174 -0.5129 -0.4893 -0.0723 -0.0430 0.7137 0.7289 0.9092 0.9260 1.4510 1.4618 1.6821 1.7071 2.7267 2.7323 3.0915 3.1061 3.2104 3.2246 3.5780 3.5903 3.9744 3.9991 4.1989 4.2307 6.1792 6.1960 7.3072 7.3224 7.9555 8.0073 8.3684 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5437 ev ! total energy = -154.72393777 Ry Harris-Foulkes estimate = -154.72393777 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.49575966 Ry hartree contribution = 21.19960680 Ry xc contribution = -50.65299424 Ry ewald contribution = -110.77479067 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiAsS2.save init_run : 20.22s CPU 40.25s WALL ( 1 calls) electrons : 447.01s CPU 453.05s WALL ( 1 calls) Called by init_run: wfcinit : 15.83s CPU 17.90s WALL ( 1 calls) potinit : 0.83s CPU 3.08s WALL ( 1 calls) Called by electrons: c_bands : 378.21s CPU 381.08s WALL ( 11 calls) sum_band : 62.16s CPU 63.06s WALL ( 11 calls) v_of_rho : 0.67s CPU 1.50s WALL ( 12 calls) v_h : 0.14s CPU 0.17s WALL ( 12 calls) v_xc : 0.52s CPU 0.98s WALL ( 12 calls) newd : 6.02s CPU 6.65s WALL ( 12 calls) mix_rho : 0.70s CPU 1.79s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.85s CPU 2.15s WALL ( 1449 calls) cegterg : 349.30s CPU 351.96s WALL ( 693 calls) Called by sum_band: sum_band:bec : 2.90s CPU 3.15s WALL ( 693 calls) addusdens : 2.28s CPU 2.28s WALL ( 11 calls) Called by *egterg: h_psi : 261.73s CPU 264.78s WALL ( 2678 calls) s_psi : 23.40s CPU 23.47s WALL ( 2678 calls) g_psi : 0.64s CPU 0.61s WALL ( 1922 calls) cdiaghg : 27.97s CPU 28.87s WALL ( 2615 calls) cegterg:over : 19.91s CPU 19.57s WALL ( 1922 calls) cegterg:upda : 7.59s CPU 8.29s WALL ( 1922 calls) cegterg:last : 3.59s CPU 3.87s WALL ( 693 calls) Called by h_psi: h_psi:vloc : 213.49s CPU 215.27s WALL ( 2678 calls) h_psi:vnl : 47.50s CPU 48.55s WALL ( 2678 calls) add_vuspsi : 19.43s CPU 20.49s WALL ( 2678 calls) General routines calbec : 37.98s CPU 37.81s WALL ( 3371 calls) fft : 0.70s CPU 3.60s WALL ( 224 calls) fftw : 235.31s CPU 236.93s WALL ( 427720 calls) Parallel routines fft_scatter : 101.98s CPU 103.43s WALL ( 427944 calls) PWSCF : 8m 7.30s CPU 9m35.35s WALL This run was terminated on: 15: 8: 1 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=