Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:54:51 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 56 16 5 12792 2050 377 Max 59 17 6 12802 2087 404 Sum 1801 535 169 409485 66107 12239 bravais-lattice index = 14 lattice parameter (alat) = 6.3607 a.u. unit-cell volume = 1476.5700 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.360750 celldm(2)= 1.000000 celldm(3)= 6.625145 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.499989 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.499989 0.866032 0.000000 ) a(3) = ( 0.000000 0.000000 6.625145 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577334 -0.000000 ) b(2) = ( 0.000000 1.154692 -0.000000 ) b(3) = ( 0.000000 0.000000 0.150940 ) 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 V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 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 ) ( -3.3125725 ) 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 ) ( -3.3125725 ) 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= 68 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0503134), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443365 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1443365 0.0503134), wk = 0.0208333 k( 5) = ( 0.0000000 0.2886731 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2886731 0.0503134), wk = 0.0208333 k( 7) = ( 0.0000000 0.4330096 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.4330096 0.0503134), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5773462 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5773462 0.0503134), wk = 0.0104167 k( 11) = ( 0.1250000 0.0721667 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.0721667 0.0503134), wk = 0.0208333 k( 13) = ( 0.1250000 0.2165033 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.2165033 0.0503134), wk = 0.0208333 k( 15) = ( 0.1250000 0.3608398 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.3608398 0.0503134), wk = 0.0208333 k( 17) = ( 0.1250000 0.5051763 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.5051763 0.0503134), wk = 0.0208333 k( 19) = ( 0.1250000 -0.5051794 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5051794 0.0503134), wk = 0.0208333 k( 21) = ( 0.1250000 -0.3608429 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3608429 0.0503134), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2165064 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2165064 0.0503134), wk = 0.0208333 k( 25) = ( 0.1250000 -0.0721698 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.0721698 0.0503134), wk = 0.0208333 k( 27) = ( 0.2500000 0.1443335 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.1443335 0.0503134), wk = 0.0208333 k( 29) = ( 0.2500000 0.2886700 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.2886700 0.0503134), wk = 0.0208333 k( 31) = ( 0.2500000 0.4330065 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.4330065 0.0503134), wk = 0.0208333 k( 33) = ( 0.2500000 0.5773431 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.5773431 0.0503134), wk = 0.0208333 k( 35) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.4330127 0.0503134), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2886762 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.2886762 0.0503134), wk = 0.0208333 k( 39) = ( 0.2500000 -0.1443396 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.1443396 0.0503134), wk = 0.0208333 k( 41) = ( 0.2500000 -0.0000031 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.0000031 0.0503134), wk = 0.0208333 k( 43) = ( 0.3750000 0.2165002 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 0.2165002 0.0503134), wk = 0.0208333 k( 45) = ( 0.3750000 0.3608367 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.3608367 0.0503134), wk = 0.0208333 k( 47) = ( 0.3750000 0.5051733 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.5051733 0.0503134), wk = 0.0208333 k( 49) = ( 0.3750000 0.6495098 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.6495098 0.0503134), wk = 0.0208333 k( 51) = ( 0.3750000 -0.3608460 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.3608460 0.0503134), wk = 0.0208333 k( 53) = ( 0.3750000 -0.2165094 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.2165094 0.0503134), wk = 0.0208333 k( 55) = ( 0.3750000 -0.0721729 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.0721729 0.0503134), wk = 0.0208333 k( 57) = ( 0.3750000 0.0721636 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 0.0721636 0.0503134), wk = 0.0208333 k( 59) = ( -0.5000000 -0.2886669 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 -0.2886669 0.0503134), wk = 0.0104167 k( 61) = ( -0.5000000 -0.1443304 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 -0.1443304 0.0503134), wk = 0.0208333 k( 63) = ( -0.5000000 0.0000062 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.0000062 0.0503134), wk = 0.0208333 k( 65) = ( -0.5000000 0.1443427 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.1443427 0.0503134), wk = 0.0208333 k( 67) = ( -0.5000000 -0.8660131 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.8660131 0.0503134), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0208333 k( 13) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 15) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 17) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 19) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 21) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0208333 k( 23) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0208333 k( 25) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0208333 k( 27) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 29) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0208333 k( 31) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 33) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 35) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0208333 k( 39) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 41) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0208333 k( 43) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0208333 k( 45) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0208333 k( 47) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0208333 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 51) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 53) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0208333 k( 55) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0208333 k( 57) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0208333 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 61) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0208333 k( 63) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 65) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0208333 k( 67) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 409485 G-vectors FFT dimensions: ( 54, 54, 360) Smooth grid: 66107 G-vectors FFT dimensions: ( 30, 30, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 570, 60) NL pseudopotentials 0.89 Mb ( 285, 204) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.10 Mb ( 12796) G-vector shells 0.05 Mb ( 6310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.09 Mb ( 570, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 49.99805, renormalised to 50.00000 negative rho (up, down): 1.144E-06 0.000E+00 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 91.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 1.1 negative rho (up, down): 1.160E-06 0.000E+00 total cpu time spent up to now is 48.1 secs total energy = -375.03620966 Ry Harris-Foulkes estimate = -375.24527541 Ry estimated scf accuracy < 0.49117097 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.4 negative rho (up, down): 1.265E-03 0.000E+00 total cpu time spent up to now is 71.6 secs total energy = -375.00389760 Ry Harris-Foulkes estimate = -375.27969120 Ry estimated scf accuracy < 1.52007728 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.6 negative rho (up, down): 5.306E-05 0.000E+00 total cpu time spent up to now is 93.8 secs total energy = -375.15263474 Ry Harris-Foulkes estimate = -375.16661628 Ry estimated scf accuracy < 0.07044781 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.9 negative rho (up, down): 6.444E-04 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -375.15808908 Ry Harris-Foulkes estimate = -375.15937751 Ry estimated scf accuracy < 0.00783330 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 4.0 negative rho (up, down): 1.119E-03 0.000E+00 total cpu time spent up to now is 137.2 secs total energy = -375.15905764 Ry Harris-Foulkes estimate = -375.16150807 Ry estimated scf accuracy < 0.01440505 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 3.0 negative rho (up, down): 6.444E-04 0.000E+00 total cpu time spent up to now is 156.7 secs total energy = -375.16047961 Ry Harris-Foulkes estimate = -375.16044927 Ry estimated scf accuracy < 0.00045465 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.09E-07, avg # of iterations = 3.8 negative rho (up, down): 4.418E-04 0.000E+00 total cpu time spent up to now is 179.8 secs total energy = -375.16065726 Ry Harris-Foulkes estimate = -375.16062382 Ry estimated scf accuracy < 0.00005479 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.6 negative rho (up, down): 2.340E-04 0.000E+00 total cpu time spent up to now is 201.0 secs total energy = -375.16069998 Ry Harris-Foulkes estimate = -375.16066686 Ry estimated scf accuracy < 0.00001617 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 3.7 negative rho (up, down): 1.303E-04 0.000E+00 total cpu time spent up to now is 222.7 secs total energy = -375.16072054 Ry Harris-Foulkes estimate = -375.16070397 Ry estimated scf accuracy < 0.00001064 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 1.1 negative rho (up, down): 6.112E-05 0.000E+00 total cpu time spent up to now is 239.8 secs total energy = -375.16072746 Ry Harris-Foulkes estimate = -375.16072098 Ry estimated scf accuracy < 0.00000532 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 1.5 negative rho (up, down): 2.932E-05 0.000E+00 total cpu time spent up to now is 257.3 secs total energy = -375.16072977 Ry Harris-Foulkes estimate = -375.16072780 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 4.0 negative rho (up, down): 1.338E-05 0.000E+00 total cpu time spent up to now is 282.6 secs total energy = -375.16073032 Ry Harris-Foulkes estimate = -375.16072993 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.8 negative rho (up, down): 6.629E-06 0.000E+00 total cpu time spent up to now is 305.7 secs total energy = -375.16073004 Ry Harris-Foulkes estimate = -375.16073034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 2.1 negative rho (up, down): 7.156E-07 0.000E+00 total cpu time spent up to now is 325.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8151 PWs) bands (ev): -63.7021 -63.7021 -63.7021 -63.7021 -38.0485 -38.0485 -38.0485 -38.0485 -37.2553 -37.2553 -37.2553 -37.2553 -37.1597 -37.1597 -37.1597 -37.1597 -12.5622 -12.5622 -12.5622 -12.5622 -11.2726 -11.2726 -11.2726 -11.2726 -3.5367 -3.5367 -3.5363 -3.5363 -1.7409 -1.7409 -1.7409 -1.7409 -1.7131 -1.7131 -1.7131 -1.7131 -0.2354 -0.2354 -0.2317 -0.2317 1.0460 1.0460 1.0460 1.0460 1.0577 1.0577 1.0578 1.0578 1.2642 1.2642 1.2642 1.2642 1.3423 1.3423 1.3423 1.3423 1.7519 1.7519 1.7554 1.7554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.9880 0.9880 0.2103 0.2103 0.2102 0.2102 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0503 ( 8175 PWs) bands (ev): -63.7021 -63.7021 -63.7021 -63.7021 -38.0485 -38.0485 -38.0485 -38.0485 -37.2553 -37.2553 -37.2553 -37.2553 -37.1597 -37.1597 -37.1597 -37.1597 -12.5622 -12.5622 -12.5622 -12.5622 -11.2726 -11.2726 -11.2726 -11.2726 -3.5366 -3.5366 -3.5364 -3.5364 -1.7409 -1.7409 -1.7409 -1.7409 -1.7131 -1.7131 -1.7131 -1.7131 -0.2345 -0.2345 -0.2326 -0.2326 1.0460 1.0460 1.0460 1.0460 1.0577 1.0577 1.0578 1.0578 1.2642 1.2642 1.2642 1.2642 1.3423 1.3423 1.3423 1.3423 1.7527 1.7527 1.7545 1.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.9880 0.9880 0.2103 0.2103 0.2102 0.2102 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8218 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0529 -38.0529 -38.0529 -38.0529 -37.2627 -37.2627 -37.2627 -37.2627 -37.1599 -37.1599 -37.1599 -37.1599 -12.3776 -12.3776 -12.3776 -12.3776 -11.1997 -11.1997 -11.1997 -11.1997 -3.3313 -3.3313 -3.3308 -3.3308 -2.1843 -2.1843 -2.1841 -2.1841 -1.6561 -1.6561 -1.6561 -1.6561 -0.1347 -0.1347 -0.1347 -0.1347 0.1134 0.1134 0.1164 0.1164 0.4029 0.4029 0.4030 0.4030 1.3029 1.3029 1.3032 1.3032 1.8700 1.8700 1.8700 1.8700 2.1118 2.1118 2.1152 2.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8278 0.8278 0.8243 0.8243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0503 ( 8211 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0529 -38.0529 -38.0529 -38.0529 -37.2627 -37.2627 -37.2627 -37.2627 -37.1599 -37.1599 -37.1599 -37.1599 -12.3776 -12.3776 -12.3776 -12.3776 -11.1997 -11.1997 -11.1997 -11.1997 -3.3311 -3.3311 -3.3309 -3.3309 -2.1842 -2.1842 -2.1841 -2.1841 -1.6561 -1.6561 -1.6561 -1.6561 -0.1347 -0.1347 -0.1347 -0.1347 0.1141 0.1141 0.1156 0.1156 0.4030 0.4030 0.4030 0.4030 1.3030 1.3030 1.3032 1.3032 1.8700 1.8700 1.8700 1.8700 2.1126 2.1126 2.1144 2.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8269 0.8269 0.8251 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8254 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0640 -38.0640 -38.0640 -38.0640 -37.2807 -37.2807 -37.2807 -37.2807 -37.1601 -37.1601 -37.1601 -37.1601 -11.8792 -11.8792 -11.8792 -11.8792 -11.0182 -11.0182 -11.0182 -11.0182 -2.9000 -2.9000 -2.8998 -2.8998 -2.7560 -2.7560 -2.7557 -2.7557 -1.8050 -1.8050 -1.8049 -1.8049 -1.5528 -1.5528 -1.5528 -1.5528 -0.1393 -0.1393 -0.1392 -0.1392 0.1229 0.1229 0.1240 0.1240 1.0847 1.0847 1.0851 1.0851 2.1068 2.1068 2.1069 2.1069 2.3336 2.3336 2.3354 2.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0503 ( 8268 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0640 -38.0640 -38.0640 -38.0640 -37.2807 -37.2807 -37.2807 -37.2807 -37.1601 -37.1601 -37.1601 -37.1601 -11.8792 -11.8792 -11.8792 -11.8792 -11.0182 -11.0182 -11.0182 -11.0182 -2.8999 -2.8999 -2.8999 -2.8999 -2.7559 -2.7559 -2.7558 -2.7558 -1.8050 -1.8050 -1.8049 -1.8049 -1.5528 -1.5528 -1.5528 -1.5528 -0.1392 -0.1392 -0.1392 -0.1392 0.1232 0.1232 0.1237 0.1237 1.0848 1.0848 1.0850 1.0850 2.1068 2.1068 2.1068 2.1068 2.3340 2.3340 2.3350 2.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 8312 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0755 -38.0755 -38.0755 -38.0755 -37.2986 -37.2986 -37.2986 -37.2986 -37.1599 -37.1599 -37.1599 -37.1599 -11.2627 -11.2627 -11.2627 -11.2627 -10.8383 -10.8383 -10.8383 -10.8383 -3.6792 -3.6792 -3.6791 -3.6791 -2.9315 -2.9315 -2.9314 -2.9314 -1.9849 -1.9849 -1.9846 -1.9846 -1.5849 -1.5849 -1.5849 -1.5849 -0.5502 -0.5502 -0.5499 -0.5499 -0.2679 -0.2679 -0.2679 -0.2679 0.9102 0.9102 0.9104 0.9104 1.9644 1.9644 1.9644 1.9644 2.3591 2.3591 2.3595 2.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.0503 ( 8298 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0755 -38.0755 -38.0755 -38.0755 -37.2986 -37.2986 -37.2986 -37.2986 -37.1599 -37.1599 -37.1599 -37.1599 -11.2627 -11.2627 -11.2627 -11.2627 -10.8383 -10.8383 -10.8383 -10.8383 -3.6791 -3.6791 -3.6791 -3.6791 -2.9315 -2.9315 -2.9315 -2.9315 -1.9848 -1.9848 -1.9847 -1.9847 -1.5849 -1.5849 -1.5849 -1.5849 -0.5501 -0.5501 -0.5500 -0.5500 -0.2679 -0.2679 -0.2679 -0.2679 0.9103 0.9103 0.9104 0.9104 1.9644 1.9644 1.9644 1.9644 2.3592 2.3592 2.3594 2.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5773 0.0000 ( 8316 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0804 -38.0804 -38.0804 -38.0804 -37.3060 -37.3060 -37.3060 -37.3060 -37.1596 -37.1596 -37.1596 -37.1596 -10.9126 -10.9126 -10.9126 -10.9126 -10.8060 -10.8060 -10.8060 -10.8060 -4.2150 -4.2150 -4.2150 -4.2150 -3.0378 -3.0378 -3.0378 -3.0378 -1.7652 -1.7652 -1.7651 -1.7651 -1.6401 -1.6401 -1.6401 -1.6401 -0.8137 -0.8137 -0.8135 -0.8135 -0.2368 -0.2368 -0.2368 -0.2368 0.8355 0.8355 0.8356 0.8356 1.8577 1.8577 1.8577 1.8577 2.3159 2.3159 2.3159 2.3159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5773 0.0503 ( 8300 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0804 -38.0804 -38.0804 -38.0804 -37.3060 -37.3060 -37.3060 -37.3060 -37.1596 -37.1596 -37.1596 -37.1596 -10.9126 -10.9126 -10.9126 -10.9126 -10.8060 -10.8060 -10.8060 -10.8060 -4.2150 -4.2150 -4.2150 -4.2150 -3.0378 -3.0378 -3.0378 -3.0378 -1.7652 -1.7652 -1.7652 -1.7652 -1.6401 -1.6401 -1.6401 -1.6401 -0.8137 -0.8137 -0.8136 -0.8136 -0.2368 -0.2368 -0.2368 -0.2368 0.8355 0.8355 0.8356 0.8356 1.8577 1.8577 1.8577 1.8577 2.3159 2.3159 2.3159 2.3159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0722-0.0000 ( 8218 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0529 -38.0529 -38.0529 -38.0529 -37.2627 -37.2627 -37.2627 -37.2627 -37.1599 -37.1599 -37.1599 -37.1599 -12.3776 -12.3776 -12.3776 -12.3776 -11.1997 -11.1997 -11.1997 -11.1997 -3.3313 -3.3313 -3.3308 -3.3308 -2.1843 -2.1843 -2.1841 -2.1841 -1.6561 -1.6561 -1.6561 -1.6561 -0.1347 -0.1347 -0.1347 -0.1347 0.1134 0.1134 0.1164 0.1164 0.4029 0.4029 0.4030 0.4030 1.3029 1.3029 1.3032 1.3032 1.8700 1.8700 1.8700 1.8700 2.1118 2.1118 2.1152 2.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8278 0.8278 0.8243 0.8243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0722 0.0503 ( 8211 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0529 -38.0529 -38.0529 -38.0529 -37.2627 -37.2627 -37.2627 -37.2627 -37.1599 -37.1599 -37.1599 -37.1599 -12.3776 -12.3776 -12.3776 -12.3776 -11.1997 -11.1997 -11.1997 -11.1997 -3.3311 -3.3311 -3.3309 -3.3309 -2.1842 -2.1842 -2.1841 -2.1841 -1.6561 -1.6561 -1.6561 -1.6561 -0.1347 -0.1347 -0.1347 -0.1347 0.1141 0.1141 0.1156 0.1156 0.4030 0.4030 0.4030 0.4030 1.3030 1.3030 1.3032 1.3032 1.8700 1.8700 1.8700 1.8700 2.1126 2.1126 2.1144 2.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8269 0.8269 0.8251 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8273 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0608 -38.0608 -38.0608 -38.0608 -37.2755 -37.2755 -37.2755 -37.2755 -37.1600 -37.1600 -37.1600 -37.1600 -12.0346 -12.0346 -12.0346 -12.0346 -11.0726 -11.0726 -11.0726 -11.0726 -2.9568 -2.9568 -2.9564 -2.9564 -2.6438 -2.6438 -2.6436 -2.6436 -1.6992 -1.6992 -1.6992 -1.6992 -1.0917 -1.0917 -1.0917 -1.0917 -0.4436 -0.4436 -0.4436 -0.4436 0.2729 0.2729 0.2745 0.2745 1.3632 1.3632 1.3635 1.3635 1.9966 1.9966 1.9971 1.9971 2.3257 2.3257 2.3279 2.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0542 0.0542 0.0529 0.0529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0503 ( 8262 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0608 -38.0608 -38.0608 -38.0608 -37.2755 -37.2755 -37.2755 -37.2755 -37.1600 -37.1600 -37.1600 -37.1600 -12.0346 -12.0346 -12.0346 -12.0346 -11.0726 -11.0726 -11.0726 -11.0726 -2.9567 -2.9567 -2.9565 -2.9565 -2.6438 -2.6438 -2.6437 -2.6437 -1.6992 -1.6992 -1.6992 -1.6992 -1.0917 -1.0917 -1.0917 -1.0917 -0.4436 -0.4436 -0.4436 -0.4436 0.2733 0.2733 0.2741 0.2741 1.3633 1.3633 1.3634 1.3634 1.9967 1.9967 1.9970 1.9970 2.3263 2.3263 2.3274 2.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0539 0.0539 0.0532 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8297 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0720 -38.0720 -38.0720 -38.0720 -37.2933 -37.2933 -37.2933 -37.2933 -37.1602 -37.1602 -37.1602 -37.1602 -11.4682 -11.4682 -11.4682 -11.4682 -10.8868 -10.8868 -10.8868 -10.8868 -3.1394 -3.1394 -3.1393 -3.1393 -2.7713 -2.7713 -2.7713 -2.7713 -2.1468 -2.1468 -2.1466 -2.1466 -1.5969 -1.5969 -1.5968 -1.5968 -0.9265 -0.9265 -0.9265 -0.9265 -0.1881 -0.1881 -0.1878 -0.1878 1.3312 1.3312 1.3315 1.3315 2.0333 2.0333 2.0338 2.0338 2.3283 2.3283 2.3289 2.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3750 0.3750 0.3700 0.3700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0503 ( 8305 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0720 -38.0720 -38.0720 -38.0720 -37.2933 -37.2933 -37.2933 -37.2933 -37.1602 -37.1602 -37.1602 -37.1602 -11.4682 -11.4682 -11.4682 -11.4682 -10.8868 -10.8868 -10.8868 -10.8868 -3.1394 -3.1394 -3.1394 -3.1394 -2.7713 -2.7713 -2.7713 -2.7713 -2.1468 -2.1468 -2.1466 -2.1466 -1.5969 -1.5969 -1.5969 -1.5969 -0.9265 -0.9265 -0.9265 -0.9265 -0.1880 -0.1880 -0.1878 -0.1878 1.3313 1.3313 1.3314 1.3314 2.0335 2.0335 2.0337 2.0337 2.3285 2.3285 2.3288 2.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3737 0.3737 0.3713 0.3713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0801 -38.0801 -38.0801 -38.0801 -37.3057 -37.3057 -37.3057 -37.3057 -37.1602 -37.1602 -37.1602 -37.1602 -10.9574 -10.9574 -10.9574 -10.9574 -10.7738 -10.7738 -10.7738 -10.7738 -3.9070 -3.9070 -3.9069 -3.9069 -3.0279 -3.0279 -3.0279 -3.0279 -1.8054 -1.8054 -1.8053 -1.8053 -1.6905 -1.6905 -1.6904 -1.6904 -1.0457 -1.0457 -1.0457 -1.0457 -0.7617 -0.7617 -0.7616 -0.7616 1.3159 1.3159 1.3160 1.3160 1.9322 1.9322 1.9323 1.9323 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6494 0.6494 0.6469 0.6469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0801 -38.0801 -38.0801 -38.0801 -37.3057 -37.3057 -37.3057 -37.3057 -37.1602 -37.1602 -37.1602 -37.1602 -10.9574 -10.9574 -10.9574 -10.9574 -10.7738 -10.7738 -10.7738 -10.7738 -3.9069 -3.9069 -3.9069 -3.9069 -3.0279 -3.0279 -3.0279 -3.0279 -1.8054 -1.8054 -1.8053 -1.8053 -1.6905 -1.6905 -1.6905 -1.6905 -1.0457 -1.0457 -1.0457 -1.0457 -0.7617 -0.7617 -0.7616 -0.7616 1.3159 1.3159 1.3160 1.3160 1.9323 1.9323 1.9323 1.9323 2.2705 2.2705 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6487 0.6487 0.6474 0.6474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0799 -38.0799 -38.0799 -38.0799 -37.3057 -37.3057 -37.3057 -37.3057 -37.1604 -37.1604 -37.1604 -37.1604 -10.9577 -10.9577 -10.9577 -10.9577 -10.7731 -10.7731 -10.7731 -10.7731 -3.9066 -3.9066 -3.9066 -3.9066 -3.0320 -3.0320 -3.0320 -3.0320 -1.8167 -1.8167 -1.8167 -1.8167 -1.6803 -1.6803 -1.6802 -1.6802 -1.0518 -1.0518 -1.0518 -1.0518 -0.7543 -0.7543 -0.7541 -0.7541 1.3183 1.3183 1.3185 1.3185 1.9374 1.9374 1.9375 1.9375 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6078 0.6078 0.6052 0.6052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5052 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0799 -38.0799 -38.0799 -38.0799 -37.3057 -37.3057 -37.3057 -37.3057 -37.1604 -37.1604 -37.1604 -37.1604 -10.9577 -10.9577 -10.9577 -10.9577 -10.7731 -10.7731 -10.7731 -10.7731 -3.9066 -3.9066 -3.9066 -3.9066 -3.0320 -3.0320 -3.0320 -3.0320 -1.8167 -1.8167 -1.8167 -1.8167 -1.6803 -1.6803 -1.6802 -1.6802 -1.0518 -1.0518 -1.0518 -1.0518 -0.7543 -0.7543 -0.7542 -0.7542 1.3183 1.3183 1.3184 1.3184 1.9375 1.9375 1.9375 1.9375 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6071 0.6071 0.6057 0.6057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0000 ( 8299 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0718 -38.0718 -38.0718 -38.0718 -37.2930 -37.2930 -37.2930 -37.2930 -37.1606 -37.1606 -37.1606 -37.1606 -11.4696 -11.4696 -11.4696 -11.4696 -10.8845 -10.8845 -10.8845 -10.8845 -3.1436 -3.1436 -3.1436 -3.1436 -2.7764 -2.7764 -2.7764 -2.7764 -2.1475 -2.1475 -2.1472 -2.1472 -1.6055 -1.6055 -1.6055 -1.6055 -0.9232 -0.9232 -0.9232 -0.9232 -0.1766 -0.1766 -0.1763 -0.1763 1.3337 1.3337 1.3340 1.3340 2.0289 2.0289 2.0293 2.0293 2.3371 2.3371 2.3377 2.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3332 0.3332 0.3283 0.3283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3608 0.0503 ( 8304 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0718 -38.0718 -38.0718 -38.0718 -37.2930 -37.2930 -37.2930 -37.2930 -37.1606 -37.1606 -37.1606 -37.1606 -11.4696 -11.4696 -11.4696 -11.4696 -10.8845 -10.8845 -10.8845 -10.8845 -3.1436 -3.1436 -3.1436 -3.1436 -2.7764 -2.7764 -2.7764 -2.7764 -2.1474 -2.1474 -2.1473 -2.1473 -1.6055 -1.6055 -1.6055 -1.6055 -0.9232 -0.9232 -0.9232 -0.9232 -0.1765 -0.1765 -0.1764 -0.1764 1.3338 1.3338 1.3339 1.3339 2.0290 2.0290 2.0292 2.0292 2.3373 2.3373 2.3376 2.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3319 0.3319 0.3296 0.3296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.0000 ( 8273 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0605 -38.0605 -38.0605 -38.0605 -37.2751 -37.2751 -37.2751 -37.2751 -37.1606 -37.1606 -37.1606 -37.1606 -12.0360 -12.0360 -12.0360 -12.0360 -11.0703 -11.0703 -11.0703 -11.0703 -2.9615 -2.9615 -2.9611 -2.9611 -2.6431 -2.6431 -2.6429 -2.6429 -1.7247 -1.7247 -1.7247 -1.7247 -1.0721 -1.0721 -1.0721 -1.0721 -0.4391 -0.4391 -0.4390 -0.4390 0.2802 0.2802 0.2818 0.2818 1.3588 1.3588 1.3592 1.3592 1.9861 1.9861 1.9866 1.9866 2.3304 2.3304 2.3326 2.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0731 0.0731 0.0713 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2165 0.0503 ( 8262 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0605 -38.0605 -38.0605 -38.0605 -37.2751 -37.2751 -37.2751 -37.2751 -37.1606 -37.1606 -37.1606 -37.1606 -12.0360 -12.0360 -12.0360 -12.0360 -11.0703 -11.0703 -11.0703 -11.0703 -2.9614 -2.9614 -2.9612 -2.9612 -2.6430 -2.6430 -2.6430 -2.6430 -1.7247 -1.7247 -1.7247 -1.7247 -1.0721 -1.0721 -1.0721 -1.0721 -0.4390 -0.4390 -0.4390 -0.4390 0.2806 0.2806 0.2814 0.2814 1.3589 1.3589 1.3591 1.3591 1.9862 1.9862 1.9864 1.9864 2.3309 2.3309 2.3321 2.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0726 0.0726 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722-0.0000 ( 8218 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0528 -38.0528 -38.0528 -38.0528 -37.2625 -37.2625 -37.2625 -37.2625 -37.1602 -37.1602 -37.1602 -37.1602 -12.3782 -12.3782 -12.3781 -12.3781 -11.1988 -11.1988 -11.1988 -11.1988 -3.3330 -3.3330 -3.3326 -3.3326 -2.1741 -2.1741 -2.1739 -2.1739 -1.6771 -1.6771 -1.6771 -1.6771 -0.1198 -0.1198 -0.1197 -0.1197 0.1160 0.1160 0.1189 0.1189 0.4040 0.4040 0.4040 0.4040 1.3041 1.3041 1.3044 1.3044 1.8479 1.8479 1.8479 1.8479 2.1200 2.1200 2.1234 2.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8152 0.8152 0.8112 0.8112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0722 0.0503 ( 8211 PWs) bands (ev): -63.7011 -63.7011 -63.7011 -63.7011 -38.0528 -38.0528 -38.0528 -38.0528 -37.2625 -37.2625 -37.2625 -37.2625 -37.1602 -37.1602 -37.1602 -37.1602 -12.3782 -12.3782 -12.3782 -12.3782 -11.1988 -11.1988 -11.1988 -11.1988 -3.3329 -3.3329 -3.3327 -3.3327 -2.1740 -2.1740 -2.1740 -2.1740 -1.6771 -1.6771 -1.6771 -1.6771 -0.1198 -0.1198 -0.1197 -0.1197 0.1167 0.1167 0.1182 0.1182 0.4040 0.4040 0.4040 0.4040 1.3042 1.3042 1.3043 1.3043 1.8479 1.8479 1.8479 1.8479 2.1208 2.1208 2.1226 2.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8142 0.8142 0.8121 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.0000 ( 8254 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0640 -38.0640 -38.0640 -38.0640 -37.2807 -37.2807 -37.2807 -37.2807 -37.1601 -37.1601 -37.1601 -37.1601 -11.8792 -11.8792 -11.8792 -11.8792 -11.0182 -11.0182 -11.0182 -11.0182 -2.9000 -2.9000 -2.8998 -2.8998 -2.7560 -2.7560 -2.7557 -2.7557 -1.8050 -1.8050 -1.8049 -1.8049 -1.5528 -1.5528 -1.5528 -1.5528 -0.1392 -0.1392 -0.1392 -0.1392 0.1229 0.1229 0.1240 0.1240 1.0847 1.0847 1.0851 1.0851 2.1068 2.1068 2.1069 2.1069 2.3336 2.3336 2.3354 2.3354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.0503 ( 8268 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0640 -38.0640 -38.0640 -38.0640 -37.2807 -37.2807 -37.2807 -37.2807 -37.1601 -37.1601 -37.1601 -37.1601 -11.8792 -11.8792 -11.8792 -11.8792 -11.0182 -11.0182 -11.0182 -11.0182 -2.8999 -2.8999 -2.8999 -2.8999 -2.7559 -2.7559 -2.7558 -2.7558 -1.8050 -1.8050 -1.8049 -1.8049 -1.5528 -1.5528 -1.5528 -1.5528 -0.1392 -0.1392 -0.1392 -0.1392 0.1232 0.1232 0.1237 0.1237 1.0848 1.0848 1.0850 1.0850 2.1068 2.1068 2.1068 2.1068 2.3340 2.3340 2.3350 2.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2887-0.0000 ( 8297 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0720 -38.0720 -38.0720 -38.0720 -37.2933 -37.2933 -37.2933 -37.2933 -37.1602 -37.1602 -37.1602 -37.1602 -11.4682 -11.4682 -11.4682 -11.4682 -10.8868 -10.8868 -10.8868 -10.8868 -3.1394 -3.1394 -3.1393 -3.1393 -2.7713 -2.7713 -2.7713 -2.7713 -2.1468 -2.1468 -2.1466 -2.1466 -1.5969 -1.5969 -1.5968 -1.5968 -0.9265 -0.9265 -0.9265 -0.9265 -0.1881 -0.1881 -0.1878 -0.1878 1.3312 1.3312 1.3315 1.3315 2.0333 2.0333 2.0338 2.0338 2.3283 2.3283 2.3289 2.3289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3750 0.3750 0.3700 0.3700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2887 0.0503 ( 8305 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0720 -38.0720 -38.0720 -38.0720 -37.2933 -37.2933 -37.2933 -37.2933 -37.1602 -37.1602 -37.1602 -37.1602 -11.4682 -11.4682 -11.4682 -11.4682 -10.8868 -10.8868 -10.8868 -10.8868 -3.1394 -3.1394 -3.1394 -3.1394 -2.7713 -2.7713 -2.7713 -2.7713 -2.1468 -2.1468 -2.1466 -2.1466 -1.5969 -1.5969 -1.5969 -1.5969 -0.9265 -0.9265 -0.9265 -0.9265 -0.1880 -0.1880 -0.1878 -0.1878 1.3313 1.3313 1.3314 1.3314 2.0335 2.0335 2.0337 2.0337 2.3285 2.3285 2.3288 2.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3737 0.3737 0.3713 0.3713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8335 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0798 -38.0798 -38.0798 -38.0798 -37.3055 -37.3055 -37.3055 -37.3055 -37.1609 -37.1609 -37.1609 -37.1609 -10.9901 -10.9901 -10.9901 -10.9901 -10.7534 -10.7534 -10.7534 -10.7534 -3.3365 -3.3365 -3.3365 -3.3365 -3.1458 -3.1458 -3.1458 -3.1458 -2.0768 -2.0768 -2.0768 -2.0768 -1.6375 -1.6375 -1.6373 -1.6373 -1.6212 -1.6212 -1.6212 -1.6212 -0.7417 -0.7417 -0.7416 -0.7416 1.6515 1.6515 1.6517 1.6517 2.0775 2.0775 2.0776 2.0776 2.1233 2.1233 2.1236 2.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0503 ( 8329 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0798 -38.0798 -38.0798 -38.0798 -37.3055 -37.3055 -37.3055 -37.3055 -37.1609 -37.1609 -37.1609 -37.1609 -10.9901 -10.9901 -10.9901 -10.9901 -10.7534 -10.7534 -10.7534 -10.7534 -3.3365 -3.3365 -3.3365 -3.3365 -3.1458 -3.1458 -3.1458 -3.1458 -2.0768 -2.0768 -2.0768 -2.0768 -1.6374 -1.6374 -1.6373 -1.6373 -1.6212 -1.6212 -1.6212 -1.6212 -0.7417 -0.7417 -0.7417 -0.7417 1.6516 1.6516 1.6516 1.6516 2.0775 2.0775 2.0776 2.0776 2.1234 2.1234 2.1235 2.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5773-0.0000 ( 8307 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0828 -38.0828 -38.0828 -38.0828 -37.3104 -37.3104 -37.3104 -37.3104 -37.1614 -37.1614 -37.1614 -37.1614 -10.7348 -10.7348 -10.7348 -10.7348 -10.7275 -10.7275 -10.7275 -10.7275 -3.5516 -3.5516 -3.5515 -3.5515 -3.0757 -3.0757 -3.0757 -3.0757 -2.5053 -2.5053 -2.5052 -2.5052 -1.6755 -1.6755 -1.6755 -1.6755 -1.3407 -1.3407 -1.3406 -1.3406 -1.1494 -1.1494 -1.1493 -1.1493 1.6803 1.6803 1.6804 1.6804 2.0778 2.0778 2.0779 2.0779 2.1557 2.1557 2.1558 2.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5773 0.0503 ( 8303 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0828 -38.0828 -38.0828 -38.0828 -37.3104 -37.3104 -37.3104 -37.3104 -37.1614 -37.1614 -37.1614 -37.1614 -10.7348 -10.7348 -10.7348 -10.7348 -10.7275 -10.7275 -10.7275 -10.7275 -3.5516 -3.5516 -3.5515 -3.5515 -3.0757 -3.0757 -3.0757 -3.0757 -2.5053 -2.5053 -2.5053 -2.5053 -1.6755 -1.6755 -1.6755 -1.6755 -1.3407 -1.3407 -1.3406 -1.3406 -1.1494 -1.1494 -1.1494 -1.1494 1.6803 1.6803 1.6804 1.6804 2.0778 2.0778 2.0779 2.0779 2.1557 2.1557 2.1557 2.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 8335 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1614 -37.1614 -37.1614 -37.1614 -10.9919 -10.9919 -10.9919 -10.9919 -10.7505 -10.7505 -10.7505 -10.7505 -3.3302 -3.3302 -3.3302 -3.3302 -3.1577 -3.1577 -3.1576 -3.1576 -2.0900 -2.0900 -2.0900 -2.0900 -1.6524 -1.6524 -1.6523 -1.6523 -1.6181 -1.6181 -1.6181 -1.6181 -0.7208 -0.7208 -0.7207 -0.7207 1.6627 1.6627 1.6629 1.6629 2.0833 2.0833 2.0835 2.0835 2.1237 2.1237 2.1238 2.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0503 ( 8329 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1614 -37.1614 -37.1614 -37.1614 -10.9919 -10.9919 -10.9919 -10.9919 -10.7505 -10.7505 -10.7505 -10.7505 -3.3302 -3.3302 -3.3302 -3.3302 -3.1576 -3.1576 -3.1576 -3.1576 -2.0900 -2.0900 -2.0900 -2.0900 -1.6524 -1.6524 -1.6523 -1.6523 -1.6181 -1.6181 -1.6181 -1.6181 -0.7207 -0.7207 -0.7207 -0.7207 1.6627 1.6627 1.6628 1.6628 2.0833 2.0833 2.0834 2.0834 2.1237 2.1237 2.1238 2.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887 0.0000 ( 8297 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0715 -38.0715 -38.0715 -38.0715 -37.2927 -37.2927 -37.2927 -37.2927 -37.1611 -37.1611 -37.1611 -37.1611 -11.4714 -11.4714 -11.4714 -11.4714 -10.8819 -10.8819 -10.8819 -10.8819 -3.1496 -3.1496 -3.1495 -3.1495 -2.7717 -2.7717 -2.7717 -2.7717 -2.1459 -2.1459 -2.1456 -2.1456 -1.6234 -1.6234 -1.6234 -1.6234 -0.9195 -0.9195 -0.9195 -0.9195 -0.1697 -0.1697 -0.1693 -0.1693 1.3413 1.3413 1.3416 1.3416 2.0195 2.0195 2.0200 2.0200 2.3402 2.3402 2.3408 2.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2222 0.2222 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2887 0.0503 ( 8304 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0715 -38.0715 -38.0715 -38.0715 -37.2927 -37.2927 -37.2927 -37.2927 -37.1611 -37.1611 -37.1611 -37.1611 -11.4714 -11.4714 -11.4714 -11.4714 -10.8819 -10.8819 -10.8819 -10.8819 -3.1496 -3.1496 -3.1495 -3.1495 -2.7717 -2.7717 -2.7717 -2.7717 -2.1458 -2.1458 -2.1457 -2.1457 -1.6234 -1.6234 -1.6234 -1.6234 -0.9195 -0.9195 -0.9195 -0.9195 -0.1696 -0.1696 -0.1694 -0.1694 1.3414 1.3414 1.3415 1.3415 2.0197 2.0197 2.0199 2.0199 2.3404 2.3404 2.3407 2.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2212 0.2212 0.2194 0.2194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 8254 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0637 -38.0637 -38.0637 -38.0637 -37.2802 -37.2802 -37.2802 -37.2802 -37.1609 -37.1609 -37.1609 -37.1609 -11.8814 -11.8814 -11.8814 -11.8814 -11.0148 -11.0148 -11.0148 -11.0148 -2.9159 -2.9159 -2.9157 -2.9157 -2.7499 -2.7499 -2.7496 -2.7496 -1.7841 -1.7841 -1.7840 -1.7840 -1.5842 -1.5842 -1.5842 -1.5842 -0.1294 -0.1294 -0.1293 -0.1293 0.1283 0.1283 0.1294 0.1294 1.0895 1.0895 1.0898 1.0898 2.0866 2.0866 2.0866 2.0866 2.3410 2.3410 2.3428 2.3428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.0503 ( 8268 PWs) bands (ev): -63.6987 -63.6987 -63.6987 -63.6987 -38.0637 -38.0637 -38.0637 -38.0637 -37.2802 -37.2802 -37.2802 -37.2802 -37.1609 -37.1609 -37.1609 -37.1609 -11.8814 -11.8814 -11.8814 -11.8814 -11.0148 -11.0148 -11.0148 -11.0148 -2.9159 -2.9159 -2.9158 -2.9158 -2.7498 -2.7498 -2.7497 -2.7497 -1.7840 -1.7840 -1.7840 -1.7840 -1.5842 -1.5842 -1.5842 -1.5842 -0.1294 -0.1294 -0.1293 -0.1293 0.1286 0.1286 0.1291 0.1291 1.0896 1.0896 1.0897 1.0897 2.0866 2.0866 2.0866 2.0866 2.3414 2.3414 2.3423 2.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8273 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0605 -38.0605 -38.0605 -38.0605 -37.2751 -37.2751 -37.2751 -37.2751 -37.1606 -37.1606 -37.1606 -37.1606 -12.0360 -12.0360 -12.0360 -12.0360 -11.0703 -11.0703 -11.0703 -11.0703 -2.9615 -2.9615 -2.9611 -2.9611 -2.6431 -2.6431 -2.6429 -2.6429 -1.7247 -1.7247 -1.7247 -1.7247 -1.0721 -1.0721 -1.0721 -1.0721 -0.4391 -0.4391 -0.4390 -0.4390 0.2802 0.2802 0.2818 0.2818 1.3588 1.3588 1.3592 1.3592 1.9861 1.9861 1.9866 1.9866 2.3304 2.3304 2.3326 2.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0730 0.0730 0.0713 0.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.0503 ( 8262 PWs) bands (ev): -63.6994 -63.6994 -63.6994 -63.6994 -38.0605 -38.0605 -38.0605 -38.0605 -37.2751 -37.2751 -37.2751 -37.2751 -37.1606 -37.1606 -37.1606 -37.1606 -12.0360 -12.0360 -12.0360 -12.0360 -11.0703 -11.0703 -11.0703 -11.0703 -2.9614 -2.9614 -2.9612 -2.9612 -2.6430 -2.6430 -2.6430 -2.6430 -1.7247 -1.7247 -1.7247 -1.7247 -1.0721 -1.0721 -1.0721 -1.0721 -0.4390 -0.4390 -0.4390 -0.4390 0.2806 0.2806 0.2814 0.2814 1.3589 1.3589 1.3591 1.3591 1.9862 1.9862 1.9864 1.9864 2.3309 2.3309 2.3321 2.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0726 0.0726 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2165-0.0000 ( 8312 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0755 -38.0755 -38.0755 -38.0755 -37.2986 -37.2986 -37.2986 -37.2986 -37.1599 -37.1599 -37.1599 -37.1599 -11.2627 -11.2627 -11.2627 -11.2627 -10.8383 -10.8383 -10.8383 -10.8383 -3.6792 -3.6792 -3.6791 -3.6791 -2.9315 -2.9315 -2.9314 -2.9314 -1.9849 -1.9849 -1.9846 -1.9846 -1.5849 -1.5849 -1.5849 -1.5849 -0.5502 -0.5502 -0.5499 -0.5499 -0.2679 -0.2679 -0.2679 -0.2679 0.9102 0.9102 0.9104 0.9104 1.9644 1.9644 1.9644 1.9644 2.3591 2.3591 2.3595 2.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2165 0.0503 ( 8298 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0755 -38.0755 -38.0755 -38.0755 -37.2986 -37.2986 -37.2986 -37.2986 -37.1599 -37.1599 -37.1599 -37.1599 -11.2627 -11.2627 -11.2627 -11.2627 -10.8383 -10.8383 -10.8383 -10.8383 -3.6791 -3.6791 -3.6791 -3.6791 -2.9315 -2.9315 -2.9315 -2.9315 -1.9848 -1.9848 -1.9847 -1.9847 -1.5849 -1.5849 -1.5849 -1.5849 -0.5501 -0.5501 -0.5500 -0.5500 -0.2679 -0.2679 -0.2679 -0.2679 0.9103 0.9103 0.9104 0.9104 1.9644 1.9644 1.9644 1.9644 2.3592 2.3592 2.3594 2.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3608-0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0801 -38.0801 -38.0801 -38.0801 -37.3057 -37.3057 -37.3057 -37.3057 -37.1602 -37.1602 -37.1602 -37.1602 -10.9574 -10.9574 -10.9574 -10.9574 -10.7738 -10.7738 -10.7738 -10.7738 -3.9070 -3.9070 -3.9069 -3.9069 -3.0279 -3.0279 -3.0279 -3.0279 -1.8054 -1.8054 -1.8053 -1.8053 -1.6905 -1.6905 -1.6904 -1.6904 -1.0457 -1.0457 -1.0457 -1.0457 -0.7617 -0.7617 -0.7616 -0.7616 1.3159 1.3159 1.3160 1.3160 1.9322 1.9322 1.9323 1.9323 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6494 0.6494 0.6469 0.6469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3608 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0801 -38.0801 -38.0801 -38.0801 -37.3057 -37.3057 -37.3057 -37.3057 -37.1602 -37.1602 -37.1602 -37.1602 -10.9574 -10.9574 -10.9574 -10.9574 -10.7738 -10.7738 -10.7738 -10.7738 -3.9069 -3.9069 -3.9069 -3.9069 -3.0279 -3.0279 -3.0279 -3.0279 -1.8054 -1.8054 -1.8053 -1.8053 -1.6905 -1.6905 -1.6905 -1.6905 -1.0457 -1.0457 -1.0457 -1.0457 -0.7617 -0.7617 -0.7616 -0.7616 1.3159 1.3159 1.3160 1.3160 1.9323 1.9323 1.9323 1.9323 2.2705 2.2705 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6487 0.6487 0.6474 0.6474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5052-0.0000 ( 8307 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0828 -38.0828 -38.0828 -38.0828 -37.3104 -37.3104 -37.3104 -37.3104 -37.1614 -37.1614 -37.1614 -37.1614 -10.7348 -10.7348 -10.7348 -10.7348 -10.7275 -10.7275 -10.7275 -10.7275 -3.5516 -3.5516 -3.5515 -3.5515 -3.0757 -3.0757 -3.0757 -3.0757 -2.5053 -2.5053 -2.5052 -2.5052 -1.6755 -1.6755 -1.6755 -1.6755 -1.3407 -1.3407 -1.3406 -1.3406 -1.1494 -1.1494 -1.1493 -1.1493 1.6803 1.6803 1.6804 1.6804 2.0778 2.0778 2.0779 2.0779 2.1557 2.1557 2.1558 2.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5052 0.0503 ( 8303 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0828 -38.0828 -38.0828 -38.0828 -37.3104 -37.3104 -37.3104 -37.3104 -37.1614 -37.1614 -37.1614 -37.1614 -10.7348 -10.7348 -10.7348 -10.7348 -10.7275 -10.7275 -10.7275 -10.7275 -3.5516 -3.5516 -3.5515 -3.5515 -3.0757 -3.0757 -3.0757 -3.0757 -2.5053 -2.5053 -2.5053 -2.5053 -1.6755 -1.6755 -1.6755 -1.6755 -1.3407 -1.3407 -1.3406 -1.3406 -1.1494 -1.1494 -1.1494 -1.1494 1.6803 1.6803 1.6804 1.6804 2.0778 2.0778 2.0779 2.0779 2.1557 2.1557 2.1557 2.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6495-0.0000 ( 8307 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0825 -38.0825 -38.0825 -38.0825 -37.3102 -37.3102 -37.3102 -37.3102 -37.1618 -37.1618 -37.1618 -37.1618 -10.7399 -10.7399 -10.7399 -10.7399 -10.7219 -10.7219 -10.7219 -10.7219 -3.5407 -3.5407 -3.5406 -3.5406 -3.0914 -3.0914 -3.0914 -3.0914 -2.5075 -2.5075 -2.5075 -2.5075 -1.6983 -1.6983 -1.6982 -1.6982 -1.3486 -1.3486 -1.3485 -1.3485 -1.1191 -1.1191 -1.1190 -1.1190 1.6875 1.6875 1.6876 1.6876 2.0826 2.0826 2.0827 2.0827 2.1566 2.1566 2.1567 2.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6495 0.0503 ( 8303 PWs) bands (ev): -63.6946 -63.6946 -63.6946 -63.6946 -38.0825 -38.0825 -38.0825 -38.0825 -37.3102 -37.3102 -37.3102 -37.3102 -37.1618 -37.1618 -37.1618 -37.1618 -10.7399 -10.7399 -10.7399 -10.7399 -10.7219 -10.7219 -10.7219 -10.7219 -3.5407 -3.5407 -3.5407 -3.5407 -3.0914 -3.0914 -3.0914 -3.0914 -2.5075 -2.5075 -2.5075 -2.5075 -1.6983 -1.6983 -1.6982 -1.6982 -1.3486 -1.3486 -1.3485 -1.3485 -1.1191 -1.1191 -1.1191 -1.1191 1.6876 1.6876 1.6876 1.6876 2.0826 2.0826 2.0827 2.0827 2.1566 2.1566 2.1567 2.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1612 -37.1612 -37.1612 -37.1612 -10.9627 -10.9627 -10.9627 -10.9627 -10.7670 -10.7670 -10.7670 -10.7670 -3.8988 -3.8988 -3.8988 -3.8988 -3.0470 -3.0470 -3.0470 -3.0470 -1.8215 -1.8215 -1.8214 -1.8214 -1.7128 -1.7128 -1.7128 -1.7128 -1.0458 -1.0458 -1.0458 -1.0458 -0.7312 -0.7312 -0.7310 -0.7310 1.3274 1.3274 1.3276 1.3276 1.9384 1.9384 1.9385 1.9385 2.2782 2.2782 2.2783 2.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4422 0.4422 0.4394 0.4394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1612 -37.1612 -37.1612 -37.1612 -10.9627 -10.9627 -10.9627 -10.9627 -10.7670 -10.7670 -10.7670 -10.7670 -3.8988 -3.8988 -3.8988 -3.8988 -3.0470 -3.0470 -3.0470 -3.0470 -1.8214 -1.8214 -1.8214 -1.8214 -1.7128 -1.7128 -1.7128 -1.7128 -1.0458 -1.0458 -1.0458 -1.0458 -0.7312 -0.7312 -0.7311 -0.7311 1.3275 1.3275 1.3275 1.3275 1.9384 1.9384 1.9385 1.9385 2.2782 2.2782 2.2783 2.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4414 0.4414 0.4400 0.4400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165-0.0000 ( 8312 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0749 -38.0749 -38.0749 -38.0749 -37.2980 -37.2980 -37.2980 -37.2980 -37.1609 -37.1609 -37.1609 -37.1609 -11.2673 -11.2673 -11.2673 -11.2673 -10.8319 -10.8319 -10.8319 -10.8319 -3.6780 -3.6780 -3.6780 -3.6780 -2.9378 -2.9378 -2.9378 -2.9378 -1.9919 -1.9919 -1.9916 -1.9916 -1.6196 -1.6196 -1.6196 -1.6196 -0.5259 -0.5259 -0.5256 -0.5256 -0.2617 -0.2617 -0.2617 -0.2617 0.9179 0.9179 0.9181 0.9181 1.9610 1.9610 1.9610 1.9610 2.3671 2.3671 2.3674 2.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2165 0.0503 ( 8298 PWs) bands (ev): -63.6963 -63.6963 -63.6963 -63.6963 -38.0749 -38.0749 -38.0749 -38.0749 -37.2980 -37.2980 -37.2980 -37.2980 -37.1609 -37.1609 -37.1609 -37.1609 -11.2673 -11.2673 -11.2673 -11.2673 -10.8319 -10.8319 -10.8319 -10.8319 -3.6780 -3.6780 -3.6780 -3.6780 -2.9378 -2.9378 -2.9378 -2.9378 -1.9918 -1.9918 -1.9917 -1.9917 -1.6196 -1.6196 -1.6196 -1.6196 -0.5259 -0.5259 -0.5257 -0.5257 -0.2617 -0.2617 -0.2617 -0.2617 0.9180 0.9180 0.9181 0.9181 1.9610 1.9610 1.9610 1.9610 2.3672 2.3672 2.3674 2.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0722-0.0000 ( 8297 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0715 -38.0715 -38.0715 -38.0715 -37.2927 -37.2927 -37.2927 -37.2927 -37.1611 -37.1611 -37.1611 -37.1611 -11.4714 -11.4714 -11.4714 -11.4714 -10.8819 -10.8819 -10.8819 -10.8819 -3.1496 -3.1496 -3.1495 -3.1495 -2.7717 -2.7717 -2.7717 -2.7717 -2.1459 -2.1459 -2.1456 -2.1456 -1.6234 -1.6234 -1.6234 -1.6234 -0.9195 -0.9195 -0.9195 -0.9195 -0.1697 -0.1697 -0.1693 -0.1693 1.3413 1.3413 1.3416 1.3416 2.0195 2.0195 2.0200 2.0200 2.3402 2.3402 2.3408 2.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2222 0.2222 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0722 0.0503 ( 8304 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0715 -38.0715 -38.0715 -38.0715 -37.2927 -37.2927 -37.2927 -37.2927 -37.1611 -37.1611 -37.1611 -37.1611 -11.4714 -11.4714 -11.4714 -11.4714 -10.8819 -10.8819 -10.8819 -10.8819 -3.1496 -3.1496 -3.1495 -3.1495 -2.7717 -2.7717 -2.7717 -2.7717 -2.1458 -2.1458 -2.1457 -2.1457 -1.6234 -1.6234 -1.6234 -1.6234 -0.9195 -0.9195 -0.9195 -0.9195 -0.1696 -0.1696 -0.1694 -0.1694 1.3414 1.3414 1.3415 1.3415 2.0197 2.0197 2.0199 2.0199 2.3404 2.3404 2.3407 2.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2212 0.2212 0.2194 0.2194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722-0.0000 ( 8299 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0718 -38.0718 -38.0718 -38.0718 -37.2930 -37.2930 -37.2930 -37.2930 -37.1606 -37.1606 -37.1606 -37.1606 -11.4696 -11.4696 -11.4696 -11.4696 -10.8845 -10.8845 -10.8845 -10.8845 -3.1436 -3.1436 -3.1436 -3.1436 -2.7764 -2.7764 -2.7764 -2.7764 -2.1475 -2.1475 -2.1472 -2.1472 -1.6055 -1.6055 -1.6055 -1.6055 -0.9232 -0.9232 -0.9232 -0.9232 -0.1766 -0.1766 -0.1763 -0.1763 1.3337 1.3337 1.3340 1.3340 2.0289 2.0289 2.0293 2.0293 2.3371 2.3371 2.3377 2.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3332 0.3332 0.3283 0.3283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0722 0.0503 ( 8304 PWs) bands (ev): -63.6970 -63.6970 -63.6970 -63.6970 -38.0718 -38.0718 -38.0718 -38.0718 -37.2930 -37.2930 -37.2930 -37.2930 -37.1606 -37.1606 -37.1606 -37.1606 -11.4696 -11.4696 -11.4696 -11.4696 -10.8845 -10.8845 -10.8845 -10.8845 -3.1436 -3.1436 -3.1436 -3.1436 -2.7764 -2.7764 -2.7764 -2.7764 -2.1474 -2.1474 -2.1473 -2.1473 -1.6055 -1.6055 -1.6055 -1.6055 -0.9232 -0.9232 -0.9232 -0.9232 -0.1765 -0.1765 -0.1764 -0.1764 1.3338 1.3338 1.3339 1.3339 2.0290 2.0290 2.0292 2.0292 2.3373 2.3373 2.3376 2.3376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3319 0.3319 0.3296 0.3296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.0000 ( 8316 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0804 -38.0804 -38.0804 -38.0804 -37.3060 -37.3060 -37.3060 -37.3060 -37.1596 -37.1596 -37.1596 -37.1596 -10.9126 -10.9126 -10.9126 -10.9126 -10.8060 -10.8060 -10.8060 -10.8060 -4.2150 -4.2150 -4.2150 -4.2150 -3.0378 -3.0378 -3.0378 -3.0378 -1.7652 -1.7652 -1.7651 -1.7651 -1.6401 -1.6401 -1.6401 -1.6401 -0.8137 -0.8137 -0.8135 -0.8135 -0.2368 -0.2368 -0.2368 -0.2368 0.8355 0.8355 0.8356 0.8356 1.8577 1.8577 1.8577 1.8577 2.3159 2.3159 2.3159 2.3159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2887 0.0503 ( 8300 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0804 -38.0804 -38.0804 -38.0804 -37.3060 -37.3060 -37.3060 -37.3060 -37.1596 -37.1596 -37.1596 -37.1596 -10.9126 -10.9126 -10.9126 -10.9126 -10.8060 -10.8060 -10.8060 -10.8060 -4.2150 -4.2150 -4.2150 -4.2150 -3.0378 -3.0378 -3.0378 -3.0378 -1.7652 -1.7652 -1.7652 -1.7652 -1.6401 -1.6401 -1.6401 -1.6401 -0.8137 -0.8137 -0.8136 -0.8136 -0.2368 -0.2368 -0.2368 -0.2368 0.8355 0.8355 0.8356 0.8356 1.8577 1.8577 1.8577 1.8577 2.3159 2.3159 2.3159 2.3159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1443 0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0799 -38.0799 -38.0799 -38.0799 -37.3057 -37.3057 -37.3057 -37.3057 -37.1604 -37.1604 -37.1604 -37.1604 -10.9577 -10.9577 -10.9577 -10.9577 -10.7731 -10.7731 -10.7731 -10.7731 -3.9066 -3.9066 -3.9066 -3.9066 -3.0320 -3.0320 -3.0320 -3.0320 -1.8167 -1.8167 -1.8167 -1.8167 -1.6803 -1.6803 -1.6802 -1.6802 -1.0518 -1.0518 -1.0518 -1.0518 -0.7543 -0.7543 -0.7541 -0.7541 1.3183 1.3183 1.3185 1.3185 1.9374 1.9374 1.9375 1.9375 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6078 0.6078 0.6052 0.6052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1443 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0799 -38.0799 -38.0799 -38.0799 -37.3057 -37.3057 -37.3057 -37.3057 -37.1604 -37.1604 -37.1604 -37.1604 -10.9577 -10.9577 -10.9577 -10.9577 -10.7731 -10.7731 -10.7731 -10.7731 -3.9066 -3.9066 -3.9066 -3.9066 -3.0320 -3.0320 -3.0320 -3.0320 -1.8167 -1.8167 -1.8167 -1.8167 -1.6803 -1.6803 -1.6802 -1.6802 -1.0518 -1.0518 -1.0518 -1.0518 -0.7543 -0.7543 -0.7542 -0.7542 1.3183 1.3183 1.3184 1.3184 1.9375 1.9375 1.9375 1.9375 2.2704 2.2704 2.2705 2.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6071 0.6071 0.6057 0.6057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8335 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1614 -37.1614 -37.1614 -37.1614 -10.9919 -10.9919 -10.9919 -10.9919 -10.7505 -10.7505 -10.7505 -10.7505 -3.3302 -3.3302 -3.3302 -3.3302 -3.1577 -3.1577 -3.1576 -3.1576 -2.0900 -2.0900 -2.0900 -2.0900 -1.6524 -1.6524 -1.6523 -1.6523 -1.6181 -1.6181 -1.6181 -1.6181 -0.7208 -0.7208 -0.7207 -0.7207 1.6627 1.6627 1.6629 1.6629 2.0833 2.0833 2.0835 2.0835 2.1237 2.1237 2.1238 2.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0503 ( 8329 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1614 -37.1614 -37.1614 -37.1614 -10.9919 -10.9919 -10.9919 -10.9919 -10.7505 -10.7505 -10.7505 -10.7505 -3.3302 -3.3302 -3.3302 -3.3302 -3.1576 -3.1576 -3.1576 -3.1576 -2.0900 -2.0900 -2.0900 -2.0900 -1.6524 -1.6524 -1.6523 -1.6523 -1.6181 -1.6181 -1.6181 -1.6181 -0.7207 -0.7207 -0.7207 -0.7207 1.6627 1.6627 1.6628 1.6628 2.0833 2.0833 2.0834 2.0834 2.1237 2.1237 2.1238 2.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1443 0.0000 ( 8321 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1612 -37.1612 -37.1612 -37.1612 -10.9627 -10.9627 -10.9627 -10.9627 -10.7670 -10.7670 -10.7670 -10.7670 -3.8988 -3.8988 -3.8988 -3.8988 -3.0470 -3.0470 -3.0470 -3.0470 -1.8215 -1.8215 -1.8214 -1.8214 -1.7128 -1.7128 -1.7128 -1.7128 -1.0458 -1.0458 -1.0458 -1.0458 -0.7312 -0.7312 -0.7310 -0.7310 1.3274 1.3274 1.3276 1.3276 1.9384 1.9384 1.9385 1.9385 2.2782 2.2782 2.2783 2.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4422 0.4422 0.4394 0.4394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1443 0.0503 ( 8318 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0794 -38.0794 -38.0794 -38.0794 -37.3052 -37.3052 -37.3052 -37.3052 -37.1612 -37.1612 -37.1612 -37.1612 -10.9627 -10.9627 -10.9627 -10.9627 -10.7670 -10.7670 -10.7670 -10.7670 -3.8988 -3.8988 -3.8988 -3.8988 -3.0470 -3.0470 -3.0470 -3.0470 -1.8214 -1.8214 -1.8214 -1.8214 -1.7128 -1.7128 -1.7128 -1.7128 -1.0458 -1.0458 -1.0458 -1.0458 -0.7312 -0.7312 -0.7311 -0.7311 1.3275 1.3275 1.3275 1.3275 1.9384 1.9384 1.9385 1.9385 2.2782 2.2782 2.2783 2.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4414 0.4414 0.4400 0.4400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8660 0.0000 ( 8316 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0796 -38.0796 -38.0796 -38.0796 -37.3054 -37.3054 -37.3054 -37.3054 -37.1608 -37.1608 -37.1608 -37.1608 -10.9235 -10.9235 -10.9235 -10.9235 -10.7936 -10.7936 -10.7936 -10.7936 -4.2060 -4.2060 -4.2060 -4.2060 -3.0586 -3.0586 -3.0586 -3.0586 -1.7787 -1.7787 -1.7786 -1.7786 -1.6736 -1.6736 -1.6735 -1.6735 -0.7789 -0.7789 -0.7786 -0.7786 -0.2373 -0.2373 -0.2373 -0.2373 0.8460 0.8460 0.8461 0.8461 1.8636 1.8636 1.8636 1.8636 2.3275 2.3275 2.3275 2.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.8660 0.0503 ( 8300 PWs) bands (ev): -63.6953 -63.6953 -63.6953 -63.6953 -38.0796 -38.0796 -38.0796 -38.0796 -37.3054 -37.3054 -37.3054 -37.3054 -37.1608 -37.1608 -37.1608 -37.1608 -10.9235 -10.9235 -10.9235 -10.9235 -10.7936 -10.7936 -10.7936 -10.7936 -4.2060 -4.2060 -4.2060 -4.2060 -3.0586 -3.0586 -3.0586 -3.0586 -1.7787 -1.7787 -1.7786 -1.7786 -1.6736 -1.6736 -1.6736 -1.6736 -0.7788 -0.7788 -0.7787 -0.7787 -0.2373 -0.2373 -0.2373 -0.2373 0.8460 0.8460 0.8461 0.8461 1.8636 1.8636 1.8637 1.8637 2.3275 2.3275 2.3275 2.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3243 ev ! total energy = -375.16072920 Ry Harris-Foulkes estimate = -375.16073004 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -821.90054263 Ry hartree contribution = 415.01389020 Ry xc contribution = -60.70929164 Ry ewald contribution = 92.43647455 Ry smearing contrib. (-TS) = -0.00125966 Ry convergence has been achieved in 14 iterations Writing output data file VS2.save init_run : 8.22s CPU 8.78s WALL ( 1 calls) electrons : 300.55s CPU 315.15s WALL ( 1 calls) Called by init_run: wfcinit : 6.38s CPU 6.80s WALL ( 1 calls) potinit : 0.21s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 235.93s CPU 248.26s WALL ( 15 calls) sum_band : 51.36s CPU 53.36s WALL ( 15 calls) v_of_rho : 0.48s CPU 0.51s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.44s CPU 0.47s WALL ( 15 calls) newd : 13.06s CPU 13.18s WALL ( 15 calls) mix_rho : 0.28s CPU 0.30s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.83s WALL ( 2108 calls) cegterg : 219.37s CPU 231.64s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 2.86s CPU 3.32s WALL ( 1020 calls) addusdens : 6.87s CPU 6.90s WALL ( 15 calls) Called by *egterg: h_psi : 157.44s CPU 168.10s WALL ( 3923 calls) s_psi : 16.06s CPU 16.09s WALL ( 3923 calls) g_psi : 0.26s CPU 0.31s WALL ( 2835 calls) cdiaghg : 25.38s CPU 24.34s WALL ( 3787 calls) cegterg:over : 10.75s CPU 10.35s WALL ( 2835 calls) cegterg:upda : 3.73s CPU 4.87s WALL ( 2835 calls) cegterg:last : 2.10s CPU 2.51s WALL ( 1020 calls) Called by h_psi: h_psi:vloc : 133.79s CPU 144.04s WALL ( 3923 calls) h_psi:vnl : 23.52s CPU 23.80s WALL ( 3923 calls) add_vuspsi : 11.23s CPU 12.39s WALL ( 3923 calls) General routines calbec : 16.86s CPU 15.60s WALL ( 4943 calls) fft : 1.11s CPU 1.16s WALL ( 459 calls) ffts : 0.05s CPU 0.05s WALL ( 120 calls) fftw : 151.06s CPU 159.46s WALL ( 734436 calls) interpolate : 0.31s CPU 0.33s WALL ( 120 calls) Parallel routines fft_scatter : 98.25s CPU 100.18s WALL ( 735015 calls) PWSCF : 5m17.47s CPU 5m36.17s WALL This run was terminated on: 17: 0:28 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=