Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:36:55 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 8 1317 627 110 Max 42 26 9 1322 642 113 Sum 2015 1243 385 63353 30615 5309 bravais-lattice index = 14 lattice parameter (alat) = 9.9933 a.u. unit-cell volume = 640.9822 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 9.993310 celldm(2)= 1.000000 celldm(3)= 0.825228 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.627900 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.627900 0.778294 0.000000 ) a(3) = ( 0.000000 0.000000 0.825228 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.806765 -0.000000 ) b(2) = ( 0.000000 1.284862 -0.000000 ) b(3) = ( 0.000000 0.000000 1.211786 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4126142 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4126142 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2019643), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4039285), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6058928), wk = 0.0046296 k( 5) = ( 0.0000000 0.2141436 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.2141436 0.2019643), wk = 0.0185185 k( 7) = ( 0.0000000 0.2141436 0.4039285), wk = 0.0185185 k( 8) = ( 0.0000000 0.2141436 -0.6058928), wk = 0.0092593 k( 9) = ( 0.0000000 0.4282872 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.4282872 0.2019643), wk = 0.0185185 k( 11) = ( 0.0000000 0.4282872 0.4039285), wk = 0.0185185 k( 12) = ( 0.0000000 0.4282872 -0.6058928), wk = 0.0092593 k( 13) = ( 0.0000000 -0.6424308 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.6424308 0.2019643), wk = 0.0092593 k( 15) = ( 0.0000000 -0.6424308 0.4039285), wk = 0.0092593 k( 16) = ( 0.0000000 -0.6424308 -0.6058928), wk = 0.0046296 k( 17) = ( 0.1666667 0.1344608 -0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.1344608 0.2019643), wk = 0.0185185 k( 19) = ( 0.1666667 0.1344608 0.4039285), wk = 0.0185185 k( 20) = ( 0.1666667 0.1344608 -0.6058928), wk = 0.0092593 k( 21) = ( 0.1666667 0.3486044 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.3486044 0.2019643), wk = 0.0185185 k( 23) = ( 0.1666667 0.3486044 0.4039285), wk = 0.0185185 k( 24) = ( 0.1666667 0.3486044 -0.6058928), wk = 0.0092593 k( 25) = ( 0.1666667 0.5627480 -0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.5627480 0.2019643), wk = 0.0185185 k( 27) = ( 0.1666667 0.5627480 0.4039285), wk = 0.0185185 k( 28) = ( 0.1666667 0.5627480 -0.6058928), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5079700 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5079700 0.2019643), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5079700 0.4039285), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5079700 -0.6058928), wk = 0.0092593 k( 33) = ( 0.1666667 -0.2938264 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.2938264 0.2019643), wk = 0.0185185 k( 35) = ( 0.1666667 -0.2938264 0.4039285), wk = 0.0185185 k( 36) = ( 0.1666667 -0.2938264 -0.6058928), wk = 0.0092593 k( 37) = ( 0.1666667 -0.0796828 -0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.0796828 0.2019643), wk = 0.0185185 k( 39) = ( 0.1666667 -0.0796828 0.4039285), wk = 0.0185185 k( 40) = ( 0.1666667 -0.0796828 -0.6058928), wk = 0.0092593 k( 41) = ( 0.3333333 0.2689216 -0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.2689216 0.2019643), wk = 0.0185185 k( 43) = ( 0.3333333 0.2689216 0.4039285), wk = 0.0185185 k( 44) = ( 0.3333333 0.2689216 -0.6058928), wk = 0.0092593 k( 45) = ( 0.3333333 0.4830652 -0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.4830652 0.2019643), wk = 0.0185185 k( 47) = ( 0.3333333 0.4830652 0.4039285), wk = 0.0185185 k( 48) = ( 0.3333333 0.4830652 -0.6058928), wk = 0.0092593 k( 49) = ( 0.3333333 0.6972088 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.6972088 0.2019643), wk = 0.0185185 k( 51) = ( 0.3333333 0.6972088 0.4039285), wk = 0.0185185 k( 52) = ( 0.3333333 0.6972088 -0.6058928), wk = 0.0092593 k( 53) = ( 0.3333333 -0.3735092 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.3735092 0.2019643), wk = 0.0185185 k( 55) = ( 0.3333333 -0.3735092 0.4039285), wk = 0.0185185 k( 56) = ( 0.3333333 -0.3735092 -0.6058928), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1593656 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1593656 0.2019643), wk = 0.0185185 k( 59) = ( 0.3333333 -0.1593656 0.4039285), wk = 0.0185185 k( 60) = ( 0.3333333 -0.1593656 -0.6058928), wk = 0.0092593 k( 61) = ( 0.3333333 0.0547780 -0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 0.0547780 0.2019643), wk = 0.0185185 k( 63) = ( 0.3333333 0.0547780 0.4039285), wk = 0.0185185 k( 64) = ( 0.3333333 0.0547780 -0.6058928), wk = 0.0092593 k( 65) = ( -0.5000000 -0.4033824 0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 -0.4033824 0.2019643), wk = 0.0092593 k( 67) = ( -0.5000000 -0.4033824 0.4039285), wk = 0.0092593 k( 68) = ( -0.5000000 -0.4033824 -0.6058928), wk = 0.0046296 k( 69) = ( -0.5000000 -0.1892388 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 -0.1892388 0.2019643), wk = 0.0185185 k( 71) = ( -0.5000000 -0.1892388 0.4039285), wk = 0.0185185 k( 72) = ( -0.5000000 -0.1892388 -0.6058928), wk = 0.0092593 k( 73) = ( -0.5000000 0.0249048 0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.0249048 0.2019643), wk = 0.0185185 k( 75) = ( -0.5000000 0.0249048 0.4039285), wk = 0.0185185 k( 76) = ( -0.5000000 0.0249048 -0.6058928), wk = 0.0092593 k( 77) = ( -0.5000000 -1.0458132 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -1.0458132 0.2019643), wk = 0.0092593 k( 79) = ( -0.5000000 -1.0458132 0.4039285), wk = 0.0092593 k( 80) = ( -0.5000000 -1.0458132 -0.6058928), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 17) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185 k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185 k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185 k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185 k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 41) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 42) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0185185 k( 43) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 45) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185 k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185 k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185 k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185 k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 65) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185 k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 73) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185 k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 63353 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 30615 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 172, 46) NL pseudopotentials 0.16 Mb ( 86, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 172, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.17 Mb ( 124, 2, 46) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.97614, renormalised to 38.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 42.6 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.7 total cpu time spent up to now is 78.1 secs total energy = -401.54647310 Ry Harris-Foulkes estimate = -401.56588534 Ry estimated scf accuracy < 0.04945681 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 92.9 secs total energy = -401.55026311 Ry Harris-Foulkes estimate = -401.55199696 Ry estimated scf accuracy < 0.00826954 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 1.3 total cpu time spent up to now is 104.6 secs total energy = -401.55016848 Ry Harris-Foulkes estimate = -401.55067674 Ry estimated scf accuracy < 0.00261110 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 2.1 total cpu time spent up to now is 117.0 secs total energy = -401.55029925 Ry Harris-Foulkes estimate = -401.55030826 Ry estimated scf accuracy < 0.00006587 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 4.4 total cpu time spent up to now is 138.5 secs total energy = -401.55036536 Ry Harris-Foulkes estimate = -401.55036687 Ry estimated scf accuracy < 0.00001725 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 1.1 total cpu time spent up to now is 149.8 secs total energy = -401.55036139 Ry Harris-Foulkes estimate = -401.55036549 Ry estimated scf accuracy < 0.00001238 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -401.55036228 Ry Harris-Foulkes estimate = -401.55036235 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 180.3 secs total energy = -401.55036247 Ry Harris-Foulkes estimate = -401.55036246 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-11, avg # of iterations = 2.9 total cpu time spent up to now is 195.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -41.2949 -41.2949 -41.2734 -41.2734 -41.0753 -41.0753 -41.0687 -41.0687 -9.7705 -9.7705 -9.7233 -9.7233 -9.7155 -9.7155 -9.7088 -9.7088 -9.3199 -9.3199 -9.3026 -9.3026 -9.2407 -9.2407 -9.2174 -9.2174 -9.1778 -9.1778 -9.1632 -9.1632 -3.2458 -3.2458 1.9639 1.9639 3.6398 3.6398 3.9817 3.9817 4.5605 4.5605 5.8993 5.8993 6.6639 6.6639 7.4199 7.4199 7.9237 7.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2020 ( 3847 PWs) bands (ev): -41.2933 -41.2933 -41.2747 -41.2747 -41.0750 -41.0750 -41.0692 -41.0692 -9.7717 -9.7717 -9.7324 -9.7324 -9.7129 -9.7129 -9.7029 -9.7029 -9.3138 -9.3138 -9.3053 -9.3053 -9.2357 -9.2357 -9.2256 -9.2256 -9.1891 -9.1891 -9.1465 -9.1465 -3.0485 -3.0485 1.2356 1.2356 3.6053 3.6053 4.0912 4.0912 4.7859 4.7859 6.0965 6.0965 7.3782 7.3782 7.4995 7.4995 7.7794 7.7794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9827 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4039 ( 3810 PWs) bands (ev): -41.2891 -41.2891 -41.2783 -41.2783 -41.0740 -41.0740 -41.0707 -41.0707 -9.7685 -9.7685 -9.7433 -9.7433 -9.7106 -9.7106 -9.7010 -9.7010 -9.3099 -9.3099 -9.3032 -9.3032 -9.2439 -9.2439 -9.2222 -9.2222 -9.1827 -9.1827 -9.1409 -9.1409 -2.4576 -2.4576 -0.1825 -0.1825 3.9676 3.9676 4.3690 4.3690 5.4452 5.4452 6.6166 6.6166 6.7000 6.7000 6.8087 6.8087 8.0504 8.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6059 ( 3822 PWs) bands (ev): -41.2835 -41.2835 -41.2835 -41.2835 -41.0725 -41.0725 -41.0725 -41.0725 -9.7569 -9.7569 -9.7569 -9.7569 -9.7062 -9.7062 -9.7062 -9.7062 -9.3070 -9.3070 -9.3070 -9.3070 -9.2338 -9.2338 -9.2338 -9.2338 -9.1574 -9.1574 -9.1574 -9.1574 -1.4846 -1.4846 -1.4846 -1.4846 4.4441 4.4441 4.4441 4.4441 6.2211 6.2211 6.2211 6.2211 6.4298 6.4298 6.4298 6.4298 8.1995 8.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2141-0.0000 ( 3837 PWs) bands (ev): -41.2945 -41.2945 -41.2735 -41.2735 -41.0750 -41.0750 -41.0693 -41.0693 -9.7703 -9.7703 -9.7223 -9.7223 -9.7152 -9.7152 -9.7092 -9.7092 -9.3194 -9.3194 -9.3031 -9.3031 -9.2401 -9.2401 -9.2163 -9.2163 -9.1777 -9.1777 -9.1636 -9.1636 -3.1369 -3.1369 1.7254 1.7254 3.4638 3.4638 3.8507 3.8507 4.3772 4.3772 5.4746 5.4746 6.7045 6.7045 8.5610 8.5610 9.2710 9.2711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2141 0.2020 ( 3831 PWs) bands (ev): -41.2929 -41.2929 -41.2747 -41.2747 -41.0748 -41.0748 -41.0698 -41.0698 -9.7715 -9.7715 -9.7318 -9.7318 -9.7126 -9.7126 -9.7025 -9.7025 -9.3136 -9.3136 -9.3053 -9.3053 -9.2348 -9.2348 -9.2252 -9.2252 -9.1886 -9.1886 -9.1468 -9.1468 -2.9380 -2.9380 1.2395 1.2395 3.2001 3.2001 3.8212 3.8212 4.5315 4.5315 5.6560 5.6560 7.3639 7.3639 8.3315 8.3315 8.5572 8.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2141 0.4039 ( 3823 PWs) bands (ev): -41.2888 -41.2888 -41.2783 -41.2783 -41.0740 -41.0740 -41.0711 -41.0711 -9.7684 -9.7684 -9.7432 -9.7432 -9.7102 -9.7102 -9.7004 -9.7004 -9.3100 -9.3100 -9.3030 -9.3030 -9.2427 -9.2427 -9.2226 -9.2226 -9.1821 -9.1821 -9.1412 -9.1412 -2.3423 -2.3423 -0.0679 -0.0679 3.3956 3.3956 4.2370 4.2370 4.6744 4.6744 5.6666 5.6666 6.6233 6.6233 7.4820 7.4820 8.3935 8.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2141-0.6059 ( 3824 PWs) bands (ev): -41.2834 -41.2834 -41.2834 -41.2834 -41.0726 -41.0726 -41.0726 -41.0726 -9.7570 -9.7570 -9.7568 -9.7568 -9.7056 -9.7056 -9.7054 -9.7054 -9.3069 -9.3069 -9.3066 -9.3066 -9.2334 -9.2334 -9.2334 -9.2334 -9.1575 -9.1575 -9.1571 -9.1571 -1.3637 -1.3637 -1.3635 -1.3635 4.0071 4.0071 4.0224 4.0224 5.1286 5.1286 5.1480 5.1480 6.6815 6.6815 6.6833 6.6833 8.3386 8.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283-0.0000 ( 3824 PWs) bands (ev): -41.2936 -41.2936 -41.2738 -41.2738 -41.0741 -41.0741 -41.0708 -41.0708 -9.7697 -9.7697 -9.7201 -9.7201 -9.7149 -9.7149 -9.7101 -9.7101 -9.3182 -9.3182 -9.3042 -9.3042 -9.2387 -9.2387 -9.2141 -9.2141 -9.1771 -9.1771 -9.1646 -9.1646 -2.8816 -2.8816 1.1998 1.1998 2.6211 2.6211 3.9305 3.9305 4.4094 4.4094 5.9864 5.9864 6.8736 6.8736 8.0654 8.0654 9.5380 9.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283 0.2020 ( 3831 PWs) bands (ev): -41.2921 -41.2921 -41.2749 -41.2749 -41.0740 -41.0740 -41.0711 -41.0711 -9.7710 -9.7710 -9.7309 -9.7309 -9.7122 -9.7122 -9.7020 -9.7020 -9.3133 -9.3133 -9.3053 -9.3053 -9.2332 -9.2332 -9.2245 -9.2245 -9.1875 -9.1875 -9.1476 -9.1476 -2.6781 -2.6781 1.0955 1.0955 2.5440 2.5440 3.4996 3.4996 4.0088 4.0088 5.8302 5.8302 7.1863 7.1863 8.4781 8.4782 8.7943 8.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4283 0.4039 ( 3820 PWs) bands (ev): -41.2881 -41.2881 -41.2782 -41.2782 -41.0737 -41.0737 -41.0720 -41.0720 -9.7683 -9.7683 -9.7430 -9.7430 -9.7092 -9.7092 -9.6991 -9.6991 -9.3101 -9.3101 -9.3024 -9.3024 -9.2403 -9.2403 -9.2233 -9.2233 -9.1806 -9.1806 -9.1416 -9.1416 -2.0698 -2.0698 0.1864 0.1864 2.5821 2.5821 3.5284 3.5284 4.0411 4.0411 4.5732 4.5732 7.1197 7.1197 7.4416 7.4416 8.9735 8.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4283-0.6059 ( 3832 PWs) bands (ev): -41.2830 -41.2830 -41.2830 -41.2830 -41.0730 -41.0730 -41.0730 -41.0730 -9.7570 -9.7570 -9.7569 -9.7569 -9.7042 -9.7042 -9.7040 -9.7040 -9.3067 -9.3067 -9.3062 -9.3062 -9.2325 -9.2325 -9.2325 -9.2325 -9.1572 -9.1572 -9.1568 -9.1568 -1.0768 -1.0768 -1.0765 -1.0765 3.2910 3.2910 3.3067 3.3067 3.9729 3.9729 3.9896 3.9896 6.9401 6.9401 6.9408 6.9408 9.4653 9.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6424 0.0000 ( 3808 PWs) bands (ev): -41.2931 -41.2931 -41.2739 -41.2739 -41.0726 -41.0726 -41.0725 -41.0725 -9.7692 -9.7692 -9.7188 -9.7188 -9.7149 -9.7149 -9.7105 -9.7105 -9.3176 -9.3176 -9.3048 -9.3048 -9.2379 -9.2379 -9.2131 -9.2131 -9.1768 -9.1768 -9.1651 -9.1651 -2.7264 -2.7264 0.8785 0.8785 2.3650 2.3650 3.6822 3.6822 4.8450 4.8450 6.4340 6.4340 7.1584 7.1584 7.2887 7.2887 8.8891 8.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4254 0.4254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6424 0.2020 ( 3838 PWs) bands (ev): -41.2916 -41.2916 -41.2750 -41.2750 -41.0728 -41.0728 -41.0727 -41.0727 -9.7708 -9.7708 -9.7305 -9.7305 -9.7122 -9.7122 -9.7017 -9.7017 -9.3132 -9.3132 -9.3053 -9.3053 -9.2325 -9.2325 -9.2240 -9.2240 -9.1869 -9.1869 -9.1480 -9.1480 -2.5198 -2.5198 0.8984 0.8984 2.3092 2.3092 3.5978 3.5978 3.7399 3.7399 5.5153 5.5153 7.9403 7.9403 8.5109 8.5109 8.9063 8.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6424 0.4039 ( 3828 PWs) bands (ev): -41.2878 -41.2878 -41.2782 -41.2782 -41.0730 -41.0730 -41.0729 -41.0729 -9.7682 -9.7682 -9.7429 -9.7429 -9.7088 -9.7088 -9.6985 -9.6985 -9.3103 -9.3103 -9.3022 -9.3022 -9.2392 -9.2392 -9.2238 -9.2238 -9.1799 -9.1799 -9.1418 -9.1418 -1.9022 -1.9022 0.3200 0.3200 2.1920 2.1920 3.3257 3.3257 3.7916 3.7916 4.0519 4.0519 7.3132 7.3132 7.4263 7.4263 10.2840 10.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6424-0.6059 ( 3832 PWs) bands (ev): -41.2829 -41.2829 -41.2829 -41.2829 -41.0731 -41.0731 -41.0731 -41.0731 -9.7569 -9.7569 -9.7569 -9.7569 -9.7034 -9.7034 -9.7034 -9.7034 -9.3063 -9.3063 -9.3063 -9.3063 -9.2320 -9.2320 -9.2320 -9.2320 -9.1569 -9.1569 -9.1569 -9.1569 -0.8991 -0.8991 -0.8991 -0.8991 2.8738 2.8738 2.8738 2.8738 3.6627 3.6627 3.6627 3.6627 6.9512 6.9512 6.9512 6.9512 11.2046 11.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1345-0.0000 ( 3837 PWs) bands (ev): -41.2945 -41.2945 -41.2735 -41.2735 -41.0750 -41.0750 -41.0693 -41.0693 -9.7703 -9.7703 -9.7223 -9.7223 -9.7152 -9.7152 -9.7092 -9.7092 -9.3194 -9.3194 -9.3031 -9.3031 -9.2401 -9.2401 -9.2163 -9.2163 -9.1777 -9.1777 -9.1636 -9.1636 -3.1369 -3.1369 1.7254 1.7254 3.4638 3.4638 3.8507 3.8507 4.3772 4.3772 5.4746 5.4746 6.7045 6.7045 8.5610 8.5610 9.2710 9.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1345 0.2020 ( 3831 PWs) bands (ev): -41.2929 -41.2929 -41.2747 -41.2747 -41.0748 -41.0748 -41.0698 -41.0698 -9.7715 -9.7715 -9.7318 -9.7318 -9.7126 -9.7126 -9.7025 -9.7025 -9.3136 -9.3136 -9.3053 -9.3053 -9.2348 -9.2348 -9.2252 -9.2252 -9.1886 -9.1886 -9.1468 -9.1468 -2.9380 -2.9380 1.2395 1.2395 3.2001 3.2001 3.8212 3.8212 4.5315 4.5315 5.6560 5.6560 7.3639 7.3639 8.3315 8.3315 8.5572 8.5572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1345 0.4039 ( 3823 PWs) bands (ev): -41.2888 -41.2888 -41.2783 -41.2783 -41.0740 -41.0740 -41.0711 -41.0711 -9.7684 -9.7684 -9.7432 -9.7432 -9.7102 -9.7102 -9.7004 -9.7004 -9.3100 -9.3100 -9.3030 -9.3030 -9.2427 -9.2427 -9.2226 -9.2226 -9.1821 -9.1821 -9.1412 -9.1412 -2.3423 -2.3423 -0.0679 -0.0679 3.3956 3.3956 4.2370 4.2370 4.6744 4.6744 5.6666 5.6666 6.6233 6.6233 7.4820 7.4820 8.3935 8.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1345-0.6059 ( 3824 PWs) bands (ev): -41.2834 -41.2834 -41.2834 -41.2834 -41.0726 -41.0726 -41.0726 -41.0726 -9.7570 -9.7570 -9.7568 -9.7568 -9.7056 -9.7056 -9.7054 -9.7054 -9.3069 -9.3069 -9.3066 -9.3066 -9.2334 -9.2334 -9.2334 -9.2334 -9.1575 -9.1575 -9.1571 -9.1571 -1.3637 -1.3637 -1.3635 -1.3635 4.0071 4.0071 4.0224 4.0224 5.1286 5.1286 5.1480 5.1480 6.6815 6.6815 6.6833 6.6833 8.3390 8.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3486-0.0000 ( 3832 PWs) bands (ev): -41.2938 -41.2938 -41.2735 -41.2735 -41.0741 -41.0741 -41.0708 -41.0708 -9.7699 -9.7699 -9.7204 -9.7204 -9.7149 -9.7149 -9.7100 -9.7100 -9.3187 -9.3187 -9.3041 -9.3041 -9.2389 -9.2389 -9.2142 -9.2142 -9.1775 -9.1775 -9.1640 -9.1640 -2.9356 -2.9356 1.6997 1.6997 2.3040 2.3040 4.2714 4.2714 4.6457 4.6457 4.8047 4.8047 6.5930 6.5930 8.7888 8.7888 9.2960 9.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9344 0.9344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3486 0.2020 ( 3823 PWs) bands (ev): -41.2923 -41.2923 -41.2747 -41.2747 -41.0740 -41.0740 -41.0711 -41.0711 -9.7712 -9.7712 -9.7309 -9.7309 -9.7121 -9.7121 -9.7022 -9.7022 -9.3134 -9.3134 -9.3054 -9.3054 -9.2332 -9.2332 -9.2246 -9.2246 -9.1873 -9.1873 -9.1472 -9.1472 -2.7325 -2.7325 1.3745 1.3745 2.4733 2.4733 3.3746 3.3746 4.7557 4.7557 4.8766 4.8766 7.1214 7.1214 8.3388 8.3388 8.7080 8.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0674 0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3486 0.4039 ( 3828 PWs) bands (ev): -41.2883 -41.2883 -41.2781 -41.2781 -41.0736 -41.0736 -41.0720 -41.0720 -9.7683 -9.7683 -9.7429 -9.7429 -9.7094 -9.7094 -9.6995 -9.6995 -9.3102 -9.3102 -9.3026 -9.3026 -9.2408 -9.2408 -9.2230 -9.2230 -9.1806 -9.1806 -9.1413 -9.1413 -2.1244 -2.1244 0.1791 0.1791 2.9680 2.9680 3.3022 3.3022 4.4824 4.4824 4.5908 4.5908 6.6126 6.6126 7.3646 7.3646 8.9577 8.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3486-0.6059 ( 3806 PWs) bands (ev): -41.2831 -41.2831 -41.2831 -41.2831 -41.0729 -41.0729 -41.0729 -41.0729 -9.7568 -9.7568 -9.7566 -9.7566 -9.7043 -9.7043 -9.7043 -9.7043 -9.3072 -9.3072 -9.3057 -9.3057 -9.2325 -9.2325 -9.2321 -9.2321 -9.1572 -9.1572 -9.1563 -9.1563 -1.1268 -1.1268 -1.1265 -1.1265 3.6551 3.6551 3.6989 3.6989 3.9248 3.9248 3.9690 3.9690 6.8417 6.8417 6.8446 6.8446 8.5717 8.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5627-0.0000 ( 3820 PWs) bands (ev): -41.2931 -41.2931 -41.2739 -41.2739 -41.0726 -41.0726 -41.0725 -41.0725 -9.7693 -9.7693 -9.7189 -9.7189 -9.7148 -9.7148 -9.7105 -9.7105 -9.3177 -9.3177 -9.3047 -9.3047 -9.2380 -9.2380 -9.2131 -9.2131 -9.1770 -9.1770 -9.1650 -9.1650 -2.7277 -2.7277 1.0250 1.0250 1.8974 1.8974 4.5182 4.5182 4.8317 4.8317 5.9806 5.9806 6.5431 6.5431 7.6178 7.6178 8.5398 8.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6617 0.6617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5627 0.2020 ( 3826 PWs) bands (ev): -41.2916 -41.2916 -41.2750 -41.2750 -41.0728 -41.0728 -41.0727 -41.0727 -9.7707 -9.7707 -9.7305 -9.7305 -9.7121 -9.7121 -9.7016 -9.7016 -9.3132 -9.3132 -9.3053 -9.3053 -9.2325 -9.2325 -9.2240 -9.2240 -9.1869 -9.1869 -9.1479 -9.1479 -2.5210 -2.5210 0.9999 0.9999 2.0137 2.0137 3.3863 3.3863 4.5455 4.5455 5.3700 5.3700 7.2400 7.2400 8.0124 8.0124 8.6093 8.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.5627 0.4039 ( 3826 PWs) bands (ev): -41.2878 -41.2878 -41.2782 -41.2782 -41.0730 -41.0730 -41.0729 -41.0729 -9.7682 -9.7682 -9.7429 -9.7429 -9.7088 -9.7088 -9.6985 -9.6985 -9.3102 -9.3102 -9.3022 -9.3022 -9.2391 -9.2391 -9.2237 -9.2237 -9.1799 -9.1799 -9.1418 -9.1418 -1.9034 -1.9034 0.3275 0.3275 2.3243 2.3243 2.8597 2.8597 4.0612 4.0612 4.1896 4.1896 7.0227 7.0227 7.9524 7.9524 9.2249 9.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5627-0.6059 ( 3828 PWs) bands (ev): -41.2829 -41.2829 -41.2829 -41.2829 -41.0731 -41.0731 -41.0731 -41.0731 -9.7570 -9.7570 -9.7570 -9.7570 -9.7035 -9.7035 -9.7032 -9.7032 -9.3073 -9.3073 -9.3052 -9.3052 -9.2324 -9.2324 -9.2316 -9.2316 -9.1573 -9.1573 -9.1563 -9.1563 -0.9001 -0.9001 -0.9000 -0.9000 3.0319 3.0319 3.0321 3.0321 3.4173 3.4173 3.4182 3.4182 7.3972 7.3972 7.3991 7.3991 9.5911 9.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5080 0.0000 ( 3822 PWs) bands (ev): -41.2929 -41.2929 -41.2744 -41.2744 -41.0741 -41.0741 -41.0708 -41.0708 -9.7691 -9.7691 -9.7194 -9.7194 -9.7150 -9.7150 -9.7104 -9.7104 -9.3174 -9.3174 -9.3045 -9.3045 -9.2384 -9.2384 -9.2141 -9.2141 -9.1766 -9.1766 -9.1657 -9.1657 -2.7624 -2.7624 0.6892 0.6892 2.2018 2.2018 4.7215 4.7215 4.7956 4.7956 6.3659 6.3659 7.4136 7.4136 7.4493 7.4493 8.6597 8.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5080 0.2020 ( 3819 PWs) bands (ev): -41.2915 -41.2915 -41.2754 -41.2754 -41.0741 -41.0741 -41.0711 -41.0711 -9.7705 -9.7705 -9.7308 -9.7308 -9.7123 -9.7123 -9.7015 -9.7015 -9.3130 -9.3130 -9.3050 -9.3050 -9.2330 -9.2330 -9.2240 -9.2240 -9.1876 -9.1876 -9.1482 -9.1482 -2.5581 -2.5581 0.6879 0.6879 2.3351 2.3351 3.3024 3.3024 4.7145 4.7145 5.7823 5.7823 7.5573 7.5573 8.3631 8.3631 9.1230 9.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5080 0.4039 ( 3828 PWs) bands (ev): -41.2878 -41.2878 -41.2785 -41.2785 -41.0737 -41.0737 -41.0720 -41.0720 -9.7681 -9.7681 -9.7432 -9.7432 -9.7090 -9.7090 -9.6984 -9.6984 -9.3101 -9.3101 -9.3022 -9.3022 -9.2394 -9.2394 -9.2241 -9.2241 -9.1808 -9.1808 -9.1423 -9.1423 -1.9490 -1.9490 0.1771 0.1771 2.3381 2.3381 2.9597 2.9597 3.8970 3.8970 4.6169 4.6169 7.2794 7.2794 8.6673 8.6673 10.2925 10.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5080-0.6059 ( 3834 PWs) bands (ev): -41.2830 -41.2830 -41.2830 -41.2830 -41.0730 -41.0730 -41.0730 -41.0730 -9.7572 -9.7572 -9.7571 -9.7571 -9.7036 -9.7036 -9.7032 -9.7032 -9.3070 -9.3070 -9.3054 -9.3054 -9.2329 -9.2329 -9.2322 -9.2322 -9.1577 -9.1577 -9.1571 -9.1571 -0.9682 -0.9682 -0.9678 -0.9678 2.8688 2.8688 2.8794 2.8794 3.6858 3.6858 3.6977 3.6977 7.7649 7.7649 7.7657 7.7657 11.0964 11.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2938 0.0000 ( 3830 PWs) bands (ev): -41.2936 -41.2936 -41.2743 -41.2743 -41.0751 -41.0751 -41.0693 -41.0693 -9.7694 -9.7694 -9.7213 -9.7213 -9.7153 -9.7153 -9.7097 -9.7097 -9.3181 -9.3181 -9.3035 -9.3035 -9.2395 -9.2395 -9.2162 -9.2162 -9.1767 -9.1767 -9.1653 -9.1653 -2.9943 -2.9943 0.8200 0.8200 3.1639 3.1639 4.1597 4.1597 5.1315 5.1315 6.2996 6.2996 7.5095 7.5095 7.8772 7.8772 8.1510 8.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2938 0.2020 ( 3833 PWs) bands (ev): -41.2922 -41.2922 -41.2755 -41.2755 -41.0748 -41.0748 -41.0698 -41.0698 -9.7708 -9.7708 -9.7317 -9.7317 -9.7127 -9.7127 -9.7019 -9.7019 -9.3131 -9.3131 -9.3050 -9.3050 -9.2345 -9.2345 -9.2248 -9.2248 -9.1888 -9.1888 -9.1478 -9.1478 -2.7948 -2.7948 0.7263 0.7263 2.9625 2.9625 3.3821 3.3821 5.1875 5.1875 6.6429 6.6429 7.0723 7.0723 8.1199 8.1199 8.5768 8.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2938 0.4039 ( 3824 PWs) bands (ev): -41.2883 -41.2883 -41.2787 -41.2787 -41.0740 -41.0740 -41.0711 -41.0711 -9.7682 -9.7682 -9.7436 -9.7436 -9.7097 -9.7097 -9.6993 -9.6993 -9.3098 -9.3098 -9.3026 -9.3026 -9.2415 -9.2415 -9.2236 -9.2236 -9.1823 -9.1823 -9.1421 -9.1421 -2.1994 -2.1994 -0.0449 -0.0449 2.5069 2.5069 3.9319 3.9319 4.1725 4.1725 5.8630 5.8630 7.3482 7.3482 8.4938 8.4938 8.6561 8.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2938-0.6059 ( 3826 PWs) bands (ev): -41.2833 -41.2833 -41.2833 -41.2833 -41.0727 -41.0727 -41.0727 -41.0727 -9.7573 -9.7573 -9.7571 -9.7571 -9.7046 -9.7046 -9.7043 -9.7043 -9.3067 -9.3067 -9.3061 -9.3061 -9.2336 -9.2336 -9.2333 -9.2333 -9.1580 -9.1580 -9.1579 -9.1579 -1.2348 -1.2348 -1.2346 -1.2346 3.1092 3.1092 3.1154 3.1154 4.8181 4.8181 4.8261 4.8261 8.0468 8.0468 8.0478 8.0478 8.9644 8.9648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.7482 0.7482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0797-0.0000 ( 3840 PWs) bands (ev): -41.2944 -41.2944 -41.2739 -41.2739 -41.0754 -41.0754 -41.0687 -41.0687 -9.7701 -9.7701 -9.7228 -9.7228 -9.7154 -9.7154 -9.7091 -9.7091 -9.3192 -9.3192 -9.3029 -9.3029 -9.2404 -9.2404 -9.2173 -9.2173 -9.1773 -9.1773 -9.1642 -9.1642 -3.1626 -3.1626 1.2431 1.2431 3.8066 3.8066 4.1002 4.1002 4.8147 4.8147 6.7055 6.7055 6.7801 6.7801 7.2553 7.2553 8.2614 8.2614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8721 0.8721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0797 0.2020 ( 3838 PWs) bands (ev): -41.2928 -41.2928 -41.2751 -41.2751 -41.0750 -41.0750 -41.0692 -41.0692 -9.7713 -9.7713 -9.7322 -9.7322 -9.7130 -9.7130 -9.7024 -9.7024 -9.3134 -9.3134 -9.3051 -9.3051 -9.2355 -9.2355 -9.2253 -9.2253 -9.1893 -9.1893 -9.1471 -9.1471 -2.9650 -2.9650 0.9552 0.9552 2.9661 2.9661 4.3258 4.3258 5.2569 5.2569 6.8308 6.8308 6.8896 6.8896 7.2046 7.2046 8.2029 8.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0797 0.4039 ( 3823 PWs) bands (ev): -41.2888 -41.2888 -41.2785 -41.2785 -41.0741 -41.0741 -41.0707 -41.0707 -9.7684 -9.7684 -9.7436 -9.7436 -9.7103 -9.7103 -9.7003 -9.7003 -9.3097 -9.3097 -9.3030 -9.3030 -9.2432 -9.2432 -9.2229 -9.2229 -9.1829 -9.1829 -9.1416 -9.1416 -2.3745 -2.3745 -0.1562 -0.1562 2.9142 2.9142 4.6258 4.6258 4.9940 4.9940 6.7271 6.7271 7.1107 7.1107 7.3618 7.3618 8.2729 8.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0797-0.6059 ( 3812 PWs) bands (ev): -41.2835 -41.2835 -41.2835 -41.2835 -41.0725 -41.0725 -41.0725 -41.0725 -9.7570 -9.7570 -9.7570 -9.7570 -9.7055 -9.7055 -9.7055 -9.7055 -9.3066 -9.3066 -9.3066 -9.3066 -9.2339 -9.2339 -9.2339 -9.2339 -9.1578 -9.1578 -9.1578 -9.1578 -1.4088 -1.4088 -1.4088 -1.4088 3.6095 3.6095 3.6095 3.6095 6.0559 6.0559 6.0559 6.0559 7.2449 7.2449 7.2449 7.2449 8.3436 8.3436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2689-0.0000 ( 3824 PWs) bands (ev): -41.2936 -41.2936 -41.2738 -41.2738 -41.0741 -41.0741 -41.0708 -41.0708 -9.7697 -9.7697 -9.7201 -9.7201 -9.7149 -9.7149 -9.7101 -9.7101 -9.3182 -9.3182 -9.3042 -9.3042 -9.2387 -9.2387 -9.2141 -9.2141 -9.1771 -9.1771 -9.1646 -9.1646 -2.8816 -2.8816 1.1998 1.1998 2.6211 2.6211 3.9305 3.9305 4.4094 4.4094 5.9864 5.9864 6.8736 6.8736 8.0654 8.0654 9.5380 9.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2689 0.2020 ( 3831 PWs) bands (ev): -41.2921 -41.2921 -41.2749 -41.2749 -41.0740 -41.0740 -41.0711 -41.0711 -9.7710 -9.7710 -9.7309 -9.7309 -9.7122 -9.7122 -9.7020 -9.7020 -9.3133 -9.3133 -9.3053 -9.3053 -9.2332 -9.2332 -9.2245 -9.2245 -9.1875 -9.1875 -9.1476 -9.1476 -2.6781 -2.6781 1.0955 1.0955 2.5440 2.5440 3.4996 3.4996 4.0088 4.0088 5.8302 5.8302 7.1863 7.1863 8.4782 8.4782 8.7943 8.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.2689 0.4039 ( 3820 PWs) bands (ev): -41.2881 -41.2881 -41.2782 -41.2782 -41.0737 -41.0737 -41.0720 -41.0720 -9.7683 -9.7683 -9.7430 -9.7430 -9.7092 -9.7092 -9.6991 -9.6991 -9.3101 -9.3101 -9.3024 -9.3024 -9.2403 -9.2403 -9.2233 -9.2233 -9.1806 -9.1806 -9.1416 -9.1416 -2.0698 -2.0698 0.1864 0.1864 2.5821 2.5821 3.5284 3.5284 4.0411 4.0411 4.5732 4.5732 7.1197 7.1197 7.4416 7.4416 8.9735 8.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2689-0.6059 ( 3832 PWs) bands (ev): -41.2830 -41.2830 -41.2830 -41.2830 -41.0730 -41.0730 -41.0730 -41.0730 -9.7570 -9.7570 -9.7569 -9.7569 -9.7042 -9.7042 -9.7040 -9.7040 -9.3067 -9.3067 -9.3062 -9.3062 -9.2325 -9.2325 -9.2325 -9.2325 -9.1572 -9.1572 -9.1568 -9.1568 -1.0768 -1.0768 -1.0765 -1.0765 3.2910 3.2910 3.3067 3.3067 3.9729 3.9729 3.9896 3.9896 6.9401 6.9401 6.9408 6.9408 9.4654 9.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4831-0.0000 ( 3820 PWs) bands (ev): -41.2931 -41.2931 -41.2739 -41.2739 -41.0726 -41.0726 -41.0725 -41.0725 -9.7693 -9.7693 -9.7189 -9.7189 -9.7148 -9.7148 -9.7105 -9.7105 -9.3177 -9.3177 -9.3047 -9.3047 -9.2380 -9.2380 -9.2131 -9.2131 -9.1770 -9.1770 -9.1650 -9.1650 -2.7277 -2.7277 1.0250 1.0250 1.8974 1.8974 4.5182 4.5182 4.8317 4.8317 5.9806 5.9806 6.5431 6.5431 7.6178 7.6178 8.5398 8.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6617 0.6617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4831 0.2020 ( 3826 PWs) bands (ev): -41.2916 -41.2916 -41.2750 -41.2750 -41.0728 -41.0728 -41.0727 -41.0727 -9.7707 -9.7707 -9.7305 -9.7305 -9.7121 -9.7121 -9.7016 -9.7016 -9.3132 -9.3132 -9.3053 -9.3053 -9.2325 -9.2325 -9.2240 -9.2240 -9.1869 -9.1869 -9.1479 -9.1479 -2.5210 -2.5210 0.9999 0.9999 2.0137 2.0137 3.3863 3.3863 4.5455 4.5455 5.3700 5.3700 7.2400 7.2400 8.0124 8.0124 8.6093 8.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4831 0.4039 ( 3826 PWs) bands (ev): -41.2878 -41.2878 -41.2782 -41.2782 -41.0730 -41.0730 -41.0729 -41.0729 -9.7682 -9.7682 -9.7429 -9.7429 -9.7088 -9.7088 -9.6985 -9.6985 -9.3102 -9.3102 -9.3022 -9.3022 -9.2391 -9.2391 -9.2237 -9.2237 -9.1799 -9.1799 -9.1418 -9.1418 -1.9034 -1.9034 0.3275 0.3275 2.3243 2.3243 2.8597 2.8597 4.0612 4.0612 4.1896 4.1896 7.0227 7.0227 7.9524 7.9524 9.2249 9.2249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4831-0.6059 ( 3828 PWs) bands (ev): -41.2829 -41.2829 -41.2829 -41.2829 -41.0731 -41.0731 -41.0731 -41.0731 -9.7570 -9.7570 -9.7570 -9.7570 -9.7035 -9.7035 -9.7032 -9.7032 -9.3073 -9.3073 -9.3052 -9.3052 -9.2324 -9.2324 -9.2316 -9.2316 -9.1573 -9.1573 -9.1563 -9.1563 -0.9001 -0.9001 -0.9000 -0.9000 3.0319 3.0319 3.0321 3.0321 3.4173 3.4173 3.4182 3.4182 7.3972 7.3972 7.3991 7.3991 9.5919 9.5921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6972-0.0000 ( 3826 PWs) bands (ev): -41.2926 -41.2926 -41.2747 -41.2747 -41.0742 -41.0742 -41.0707 -41.0707 -9.7688 -9.7688 -9.7191 -9.7191 -9.7150 -9.7150 -9.7106 -9.7106 -9.3170 -9.3170 -9.3045 -9.3045 -9.2382 -9.2382 -9.2142 -9.2142 -9.1764 -9.1764 -9.1663 -9.1663 -2.6960 -2.6960 0.4896 0.4896 1.9608 1.9608 4.9623 4.9623 6.1066 6.1066 6.2309 6.2309 6.4498 6.4498 7.1534 7.1534 8.1817 8.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6972 0.2020 ( 3821 PWs) bands (ev): -41.2913 -41.2913 -41.2757 -41.2757 -41.0741 -41.0741 -41.0711 -41.0711 -9.7703 -9.7703 -9.7308 -9.7308 -9.7123 -9.7123 -9.7013 -9.7013 -9.3128 -9.3128 -9.3049 -9.3049 -9.2330 -9.2330 -9.2239 -9.2239 -9.1876 -9.1876 -9.1485 -9.1485 -2.4911 -2.4911 0.5124 0.5124 2.1393 2.1393 3.3804 3.3804 5.0564 5.0564 5.8093 5.8093 7.7924 7.7924 7.9256 7.9256 8.5023 8.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.6972 0.4039 ( 3829 PWs) bands (ev): -41.2876 -41.2876 -41.2787 -41.2787 -41.0737 -41.0737 -41.0720 -41.0720 -9.7681 -9.7681 -9.7434 -9.7434 -9.7088 -9.7088 -9.6980 -9.6980 -9.3100 -9.3100 -9.3021 -9.3021 -9.2390 -9.2390 -9.2245 -9.2245 -9.1808 -9.1808 -9.1426 -9.1426 -1.8813 -1.8813 0.1566 0.1566 2.3251 2.3251 2.6680 2.6680 3.7294 3.7294 4.6504 4.6504 8.0496 8.0496 8.6744 8.6744 10.1694 10.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6972-0.6059 ( 3852 PWs) bands (ev): -41.2830 -41.2830 -41.2830 -41.2830 -41.0730 -41.0730 -41.0730 -41.0730 -9.7574 -9.7574 -9.7572 -9.7572 -9.7034 -9.7034 -9.7028 -9.7028 -9.3075 -9.3075 -9.3048 -9.3048 -9.2333 -9.2333 -9.2321 -9.2321 -9.1583 -9.1583 -9.1571 -9.1571 -0.9089 -0.9089 -0.9084 -0.9084 2.6951 2.6951 2.7046 2.7046 3.5234 3.5234 3.5341 3.5341 8.6863 8.6863 8.6870 8.6870 10.1768 10.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735 0.0000 ( 3822 PWs) bands (ev): -41.2926 -41.2926 -41.2753 -41.2753 -41.0751 -41.0751 -41.0692 -41.0692 -9.7686 -9.7686 -9.7201 -9.7201 -9.7154 -9.7154 -9.7102 -9.7102 -9.3167 -9.3167 -9.3039 -9.3039 -9.2389 -9.2389 -9.2163 -9.2163 -9.1759 -9.1759 -9.1671 -9.1671 -2.8204 -2.8204 0.1751 0.1751 2.8323 2.8323 4.6321 4.6321 6.1655 6.1655 6.6476 6.6476 6.7720 6.7720 7.8171 7.8171 8.2519 8.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3735 0.2020 ( 3825 PWs) bands (ev): -41.2913 -41.2913 -41.2763 -41.2763 -41.0749 -41.0749 -41.0698 -41.0698 -9.7701 -9.7701 -9.7315 -9.7315 -9.7128 -9.7128 -9.7013 -9.7013 -9.3125 -9.3125 -9.3046 -9.3046 -9.2343 -9.2343 -9.2244 -9.2244 -9.1890 -9.1890 -9.1487 -9.1487 -2.6199 -2.6199 0.2050 0.2050 3.0298 3.0298 3.1674 3.1674 5.0179 5.0179 7.0892 7.0892 7.9720 7.9720 8.1385 8.1385 8.5152 8.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3735 0.4039 ( 3835 PWs) bands (ev): -41.2878 -41.2878 -41.2791 -41.2791 -41.0741 -41.0741 -41.0711 -41.0711 -9.7681 -9.7681 -9.7440 -9.7440 -9.7092 -9.7092 -9.6983 -9.6983 -9.3096 -9.3096 -9.3024 -9.3024 -9.2401 -9.2401 -9.2249 -9.2249 -9.1825 -9.1825 -9.1431 -9.1431 -2.0247 -2.0247 -0.0909 -0.0909 2.1141 2.1141 3.4986 3.4986 3.6802 3.6802 5.8362 5.8362 8.4656 8.4656 8.7878 8.7878 9.9822 9.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3735-0.6059 ( 3832 PWs) bands (ev): -41.2833 -41.2833 -41.2833 -41.2833 -41.0727 -41.0727 -41.0727 -41.0727 -9.7576 -9.7576 -9.7574 -9.7574 -9.7037 -9.7037 -9.7032 -9.7032 -9.3069 -9.3069 -9.3052 -9.3052 -9.2339 -9.2339 -9.2332 -9.2332 -9.1589 -9.1589 -9.1583 -9.1583 -1.0841 -1.0841 -1.0837 -1.0837 2.4726 2.4726 2.4765 2.4765 4.5857 4.5857 4.5911 4.5911 9.0459 9.0459 9.0479 9.0479 9.7913 9.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1594 0.0000 ( 3830 PWs) bands (ev): -41.2931 -41.2931 -41.2751 -41.2751 -41.0754 -41.0754 -41.0687 -41.0687 -9.7689 -9.7689 -9.7215 -9.7215 -9.7154 -9.7154 -9.7098 -9.7098 -9.3173 -9.3173 -9.3033 -9.3033 -9.2397 -9.2397 -9.2173 -9.2173 -9.1761 -9.1761 -9.1666 -9.1666 -2.9651 -2.9651 0.3258 0.3258 3.6065 3.6065 4.2542 4.2542 5.8357 5.8357 6.8957 6.8957 7.0964 7.0964 7.1925 7.1925 8.2159 8.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1594 0.2020 ( 3828 PWs) bands (ev): -41.2918 -41.2918 -41.2761 -41.2761 -41.0751 -41.0751 -41.0693 -41.0693 -9.7703 -9.7703 -9.7320 -9.7320 -9.7131 -9.7131 -9.7016 -9.7016 -9.3127 -9.3127 -9.3046 -9.3046 -9.2351 -9.2351 -9.2248 -9.2248 -9.1896 -9.1896 -9.1484 -9.1484 -2.7668 -2.7668 0.3150 0.3150 2.9570 2.9570 3.8348 3.8348 5.2711 5.2711 7.0480 7.0480 7.4235 7.4235 8.2074 8.2074 8.8288 8.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1594 0.4039 ( 3830 PWs) bands (ev): -41.2881 -41.2881 -41.2791 -41.2791 -41.0741 -41.0741 -41.0708 -41.0708 -9.7681 -9.7681 -9.7441 -9.7441 -9.7097 -9.7097 -9.6989 -9.6989 -9.3095 -9.3095 -9.3026 -9.3026 -9.2414 -9.2414 -9.2244 -9.2244 -9.1832 -9.1832 -9.1429 -9.1429 -2.1772 -2.1772 -0.1613 -0.1613 2.1627 2.1627 3.7702 3.7702 4.5116 4.5116 7.0598 7.0598 7.3469 7.3469 8.4115 8.4115 8.8027 8.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1594-0.6059 ( 3806 PWs) bands (ev): -41.2834 -41.2834 -41.2834 -41.2834 -41.0726 -41.0726 -41.0726 -41.0726 -9.7574 -9.7574 -9.7574 -9.7574 -9.7040 -9.7040 -9.7040 -9.7040 -9.3061 -9.3061 -9.3061 -9.3061 -9.2339 -9.2339 -9.2339 -9.2339 -9.1586 -9.1586 -9.1586 -9.1586 -1.2351 -1.2351 -1.2351 -1.2351 2.6556 2.6556 2.6556 2.6556 5.6112 5.6112 5.6112 5.6112 7.8243 7.8243 7.8243 7.8243 9.7535 9.7535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0548-0.0000 ( 3830 PWs) bands (ev): -41.2936 -41.2936 -41.2743 -41.2743 -41.0751 -41.0751 -41.0693 -41.0693 -9.7694 -9.7694 -9.7213 -9.7213 -9.7153 -9.7153 -9.7097 -9.7097 -9.3181 -9.3181 -9.3035 -9.3035 -9.2395 -9.2395 -9.2162 -9.2162 -9.1767 -9.1767 -9.1653 -9.1653 -2.9943 -2.9943 0.8200 0.8200 3.1639 3.1639 4.1597 4.1597 5.1315 5.1315 6.2996 6.2996 7.5095 7.5095 7.8772 7.8772 8.1510 8.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0548 0.2020 ( 3833 PWs) bands (ev): -41.2922 -41.2922 -41.2755 -41.2755 -41.0748 -41.0748 -41.0698 -41.0698 -9.7708 -9.7708 -9.7317 -9.7317 -9.7127 -9.7127 -9.7019 -9.7019 -9.3131 -9.3131 -9.3050 -9.3050 -9.2345 -9.2345 -9.2248 -9.2248 -9.1888 -9.1888 -9.1478 -9.1478 -2.7948 -2.7948 0.7263 0.7263 2.9625 2.9625 3.3821 3.3821 5.1875 5.1875 6.6429 6.6429 7.0723 7.0723 8.1199 8.1199 8.5768 8.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0548 0.4039 ( 3824 PWs) bands (ev): -41.2883 -41.2883 -41.2787 -41.2787 -41.0740 -41.0740 -41.0711 -41.0711 -9.7682 -9.7682 -9.7436 -9.7436 -9.7097 -9.7097 -9.6993 -9.6993 -9.3098 -9.3098 -9.3026 -9.3026 -9.2415 -9.2415 -9.2236 -9.2236 -9.1823 -9.1823 -9.1421 -9.1421 -2.1994 -2.1994 -0.0449 -0.0449 2.5069 2.5069 3.9319 3.9319 4.1725 4.1725 5.8630 5.8630 7.3482 7.3482 8.4938 8.4938 8.6561 8.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0548-0.6059 ( 3826 PWs) bands (ev): -41.2833 -41.2833 -41.2833 -41.2833 -41.0727 -41.0727 -41.0727 -41.0727 -9.7573 -9.7573 -9.7571 -9.7571 -9.7046 -9.7046 -9.7043 -9.7043 -9.3067 -9.3067 -9.3061 -9.3061 -9.2336 -9.2336 -9.2333 -9.2333 -9.1580 -9.1580 -9.1579 -9.1579 -1.2348 -1.2348 -1.2346 -1.2346 3.1092 3.1092 3.1154 3.1154 4.8181 4.8181 4.8261 4.8261 8.0468 8.0468 8.0478 8.0478 8.9642 8.9648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.7482 0.7482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4034 0.0000 ( 3808 PWs) bands (ev): -41.2931 -41.2931 -41.2739 -41.2739 -41.0726 -41.0726 -41.0725 -41.0725 -9.7692 -9.7692 -9.7188 -9.7188 -9.7149 -9.7149 -9.7105 -9.7105 -9.3176 -9.3176 -9.3048 -9.3048 -9.2379 -9.2379 -9.2131 -9.2131 -9.1768 -9.1768 -9.1651 -9.1651 -2.7264 -2.7264 0.8785 0.8785 2.3650 2.3650 3.6822 3.6822 4.8450 4.8450 6.4340 6.4340 7.1584 7.1584 7.2887 7.2887 8.8891 8.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4254 0.4254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4034 0.2020 ( 3838 PWs) bands (ev): -41.2916 -41.2916 -41.2750 -41.2750 -41.0728 -41.0728 -41.0727 -41.0727 -9.7708 -9.7708 -9.7305 -9.7305 -9.7122 -9.7122 -9.7017 -9.7017 -9.3132 -9.3132 -9.3053 -9.3053 -9.2325 -9.2325 -9.2240 -9.2240 -9.1869 -9.1869 -9.1480 -9.1480 -2.5198 -2.5198 0.8984 0.8984 2.3092 2.3092 3.5978 3.5978 3.7399 3.7399 5.5153 5.5153 7.9403 7.9403 8.5109 8.5109 8.9063 8.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4034 0.4039 ( 3828 PWs) bands (ev): -41.2878 -41.2878 -41.2782 -41.2782 -41.0730 -41.0730 -41.0729 -41.0729 -9.7682 -9.7682 -9.7429 -9.7429 -9.7088 -9.7088 -9.6985 -9.6985 -9.3103 -9.3103 -9.3022 -9.3022 -9.2392 -9.2392 -9.2238 -9.2238 -9.1799 -9.1799 -9.1418 -9.1418 -1.9022 -1.9022 0.3200 0.3200 2.1920 2.1920 3.3257 3.3257 3.7916 3.7916 4.0519 4.0519 7.3132 7.3132 7.4263 7.4263 10.2840 10.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4034-0.6059 ( 3832 PWs) bands (ev): -41.2829 -41.2829 -41.2829 -41.2829 -41.0731 -41.0731 -41.0731 -41.0731 -9.7569 -9.7569 -9.7569 -9.7569 -9.7034 -9.7034 -9.7034 -9.7034 -9.3063 -9.3063 -9.3063 -9.3063 -9.2320 -9.2320 -9.2320 -9.2320 -9.1569 -9.1569 -9.1569 -9.1569 -0.8991 -0.8991 -0.8991 -0.8991 2.8738 2.8738 2.8738 2.8738 3.6627 3.6627 3.6627 3.6627 6.9512 6.9512 6.9512 6.9512 11.2047 11.2051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1892 0.0000 ( 3822 PWs) bands (ev): -41.2929 -41.2929 -41.2744 -41.2744 -41.0741 -41.0741 -41.0708 -41.0708 -9.7691 -9.7691 -9.7194 -9.7194 -9.7150 -9.7150 -9.7104 -9.7104 -9.3174 -9.3174 -9.3045 -9.3045 -9.2384 -9.2384 -9.2141 -9.2141 -9.1766 -9.1766 -9.1657 -9.1657 -2.7624 -2.7624 0.6892 0.6892 2.2018 2.2018 4.7215 4.7215 4.7956 4.7956 6.3659 6.3659 7.4136 7.4136 7.4493 7.4493 8.6597 8.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1892 0.2020 ( 3819 PWs) bands (ev): -41.2915 -41.2915 -41.2754 -41.2754 -41.0741 -41.0741 -41.0711 -41.0711 -9.7705 -9.7705 -9.7308 -9.7308 -9.7123 -9.7123 -9.7015 -9.7015 -9.3130 -9.3130 -9.3050 -9.3050 -9.2330 -9.2330 -9.2240 -9.2240 -9.1876 -9.1876 -9.1482 -9.1482 -2.5581 -2.5581 0.6879 0.6879 2.3351 2.3351 3.3024 3.3024 4.7145 4.7145 5.7823 5.7823 7.5573 7.5573 8.3631 8.3631 9.1230 9.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1892 0.4039 ( 3828 PWs) bands (ev): -41.2878 -41.2878 -41.2785 -41.2785 -41.0737 -41.0737 -41.0720 -41.0720 -9.7681 -9.7681 -9.7432 -9.7432 -9.7090 -9.7090 -9.6984 -9.6984 -9.3101 -9.3101 -9.3022 -9.3022 -9.2394 -9.2394 -9.2241 -9.2241 -9.1808 -9.1808 -9.1423 -9.1423 -1.9490 -1.9490 0.1771 0.1771 2.3381 2.3381 2.9597 2.9597 3.8970 3.8970 4.6169 4.6169 7.2794 7.2794 8.6673 8.6673 10.2925 10.2927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1892-0.6059 ( 3834 PWs) bands (ev): -41.2830 -41.2830 -41.2830 -41.2830 -41.0730 -41.0730 -41.0730 -41.0730 -9.7572 -9.7572 -9.7571 -9.7571 -9.7036 -9.7036 -9.7032 -9.7032 -9.3070 -9.3070 -9.3054 -9.3054 -9.2329 -9.2329 -9.2322 -9.2322 -9.1577 -9.1577 -9.1571 -9.1571 -0.9682 -0.9682 -0.9678 -0.9678 2.8688 2.8688 2.8794 2.8794 3.6858 3.6858 3.6977 3.6977 7.7649 7.7649 7.7657 7.7657 11.0951 11.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0249 0.0000 ( 3822 PWs) bands (ev): -41.2926 -41.2926 -41.2753 -41.2753 -41.0751 -41.0751 -41.0692 -41.0692 -9.7686 -9.7686 -9.7201 -9.7201 -9.7154 -9.7154 -9.7102 -9.7102 -9.3167 -9.3167 -9.3039 -9.3039 -9.2389 -9.2389 -9.2163 -9.2163 -9.1759 -9.1759 -9.1671 -9.1671 -2.8204 -2.8204 0.1751 0.1751 2.8323 2.8323 4.6321 4.6321 6.1655 6.1655 6.6476 6.6476 6.7720 6.7720 7.8171 7.8171 8.2519 8.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0249 0.2020 ( 3825 PWs) bands (ev): -41.2913 -41.2913 -41.2763 -41.2763 -41.0749 -41.0749 -41.0698 -41.0698 -9.7701 -9.7701 -9.7315 -9.7315 -9.7128 -9.7128 -9.7013 -9.7013 -9.3125 -9.3125 -9.3046 -9.3046 -9.2343 -9.2343 -9.2244 -9.2244 -9.1890 -9.1890 -9.1487 -9.1487 -2.6199 -2.6199 0.2050 0.2050 3.0298 3.0298 3.1674 3.1674 5.0179 5.0179 7.0892 7.0892 7.9720 7.9720 8.1385 8.1385 8.5152 8.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0249 0.4039 ( 3835 PWs) bands (ev): -41.2878 -41.2878 -41.2791 -41.2791 -41.0741 -41.0741 -41.0711 -41.0711 -9.7681 -9.7681 -9.7440 -9.7440 -9.7092 -9.7092 -9.6983 -9.6983 -9.3096 -9.3096 -9.3024 -9.3024 -9.2401 -9.2401 -9.2249 -9.2249 -9.1825 -9.1825 -9.1431 -9.1431 -2.0247 -2.0247 -0.0909 -0.0909 2.1141 2.1141 3.4986 3.4986 3.6802 3.6802 5.8362 5.8362 8.4656 8.4656 8.7878 8.7878 9.9822 9.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0249-0.6059 ( 3832 PWs) bands (ev): -41.2833 -41.2833 -41.2833 -41.2833 -41.0727 -41.0727 -41.0727 -41.0727 -9.7576 -9.7576 -9.7574 -9.7574 -9.7037 -9.7037 -9.7032 -9.7032 -9.3069 -9.3069 -9.3052 -9.3052 -9.2339 -9.2339 -9.2332 -9.2332 -9.1589 -9.1589 -9.1583 -9.1583 -1.0841 -1.0841 -1.0837 -1.0837 2.4726 2.4726 2.4765 2.4765 4.5857 4.5857 4.5911 4.5911 9.0459 9.0459 9.0479 9.0479 9.7905 9.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0458 0.0000 ( 3858 PWs) bands (ev): -41.2925 -41.2925 -41.2757 -41.2757 -41.0754 -41.0754 -41.0687 -41.0687 -9.7685 -9.7685 -9.7208 -9.7208 -9.7157 -9.7157 -9.7103 -9.7103 -9.3165 -9.3165 -9.3037 -9.3037 -9.2394 -9.2394 -9.2175 -9.2175 -9.1756 -9.1756 -9.1680 -9.1680 -2.8431 -2.8431 -0.0571 -0.0571 3.4310 3.4310 4.6233 4.6233 6.2894 6.2894 6.3863 6.3863 6.5787 6.5787 7.5015 7.5015 9.4273 9.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.0458 0.2020 ( 3830 PWs) bands (ev): -41.2912 -41.2912 -41.2767 -41.2767 -41.0751 -41.0751 -41.0693 -41.0693 -9.7699 -9.7699 -9.7319 -9.7319 -9.7131 -9.7131 -9.7013 -9.7013 -9.3124 -9.3124 -9.3043 -9.3043 -9.2349 -9.2349 -9.2246 -9.2246 -9.1897 -9.1897 -9.1490 -9.1490 -2.6441 -2.6441 -0.0123 -0.0123 3.1364 3.1364 3.6601 3.6601 4.8280 4.8280 7.0064 7.0064 8.2798 8.2798 8.6082 8.6082 8.9007 8.9007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7207 0.7207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0458 0.4039 ( 3824 PWs) bands (ev): -41.2878 -41.2878 -41.2794 -41.2794 -41.0742 -41.0742 -41.0708 -41.0708 -9.7680 -9.7680 -9.7443 -9.7443 -9.7093 -9.7093 -9.6982 -9.6982 -9.3094 -9.3094 -9.3024 -9.3024 -9.2403 -9.2403 -9.2252 -9.2252 -9.1833 -9.1833 -9.1434 -9.1434 -2.0548 -2.0548 -0.2176 -0.2176 1.9914 1.9914 3.3409 3.3409 4.3399 4.3399 6.9363 6.9363 7.3225 7.3225 8.6355 8.6355 10.5023 10.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0458-0.6059 ( 3816 PWs) bands (ev): -41.2834 -41.2834 -41.2834 -41.2834 -41.0726 -41.0726 -41.0726 -41.0726 -9.7576 -9.7576 -9.7576 -9.7576 -9.7033 -9.7033 -9.7033 -9.7033 -9.3059 -9.3059 -9.3059 -9.3059 -9.2340 -9.2340 -9.2340 -9.2340 -9.1591 -9.1591 -9.1591 -9.1591 -1.1331 -1.1331 -1.1331 -1.1331 2.2782 2.2782 2.2782 2.2782 5.4480 5.4480 5.4480 5.4480 7.8548 7.8548 7.8548 7.8548 11.7982 11.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.8409 ev ! total energy = -401.55036248 Ry Harris-Foulkes estimate = -401.55036247 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.48817384 Ry hartree contribution = 164.00543618 Ry xc contribution = -101.52812026 Ry ewald contribution = -181.53939160 Ry smearing contrib. (-TS) = -0.00011295 Ry convergence has been achieved in 9 iterations Writing output data file Li2Ga.save init_run : 8.57s CPU 19.28s WALL ( 1 calls) electrons : 150.14s CPU 153.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.77s CPU 7.96s WALL ( 1 calls) potinit : 0.31s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 129.79s CPU 130.99s WALL ( 10 calls) sum_band : 18.51s CPU 18.93s WALL ( 10 calls) v_of_rho : 0.23s CPU 1.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.23s CPU 0.73s WALL ( 10 calls) newd : 1.77s CPU 1.84s WALL ( 10 calls) mix_rho : 0.20s CPU 1.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.55s WALL ( 1680 calls) cegterg : 124.52s CPU 125.49s WALL ( 800 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.98s WALL ( 800 calls) addusdens : 0.52s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 74.66s CPU 76.84s WALL ( 3051 calls) s_psi : 6.99s CPU 7.08s WALL ( 3051 calls) g_psi : 0.13s CPU 0.13s WALL ( 2171 calls) cdiaghg : 26.65s CPU 26.37s WALL ( 2891 calls) cegterg:over : 9.16s CPU 8.54s WALL ( 2171 calls) cegterg:upda : 1.09s CPU 1.83s WALL ( 2171 calls) cegterg:last : 0.57s CPU 0.86s WALL ( 800 calls) Called by h_psi: h_psi:vloc : 59.93s CPU 61.19s WALL ( 3051 calls) h_psi:vnl : 14.63s CPU 15.45s WALL ( 3051 calls) add_vuspsi : 4.45s CPU 5.47s WALL ( 3051 calls) General routines calbec : 13.90s CPU 13.42s WALL ( 3851 calls) fft : 0.59s CPU 1.41s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 68.42s CPU 69.42s WALL ( 454168 calls) interpolate : 0.12s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 43.36s CPU 44.22s WALL ( 454552 calls) PWSCF : 2m49.25s CPU 3m35.64s WALL This run was terminated on: 11:40:30 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=