Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:51:52 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 30 17 5 1054 437 75 Max 31 18 6 1061 454 82 Sum 1479 833 259 50705 21415 3751 bravais-lattice index = 14 lattice parameter (alat) = 8.8675 a.u. unit-cell volume = 507.9455 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 8.867474 celldm(2)= 1.000000 celldm(3)= 1.009278 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.692119 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.692119 0.721783 0.000000 ) a(3) = ( 0.000000 0.000000 1.009278 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.958902 -0.000000 ) b(2) = ( 0.000000 1.385458 -0.000000 ) b(3) = ( 0.000000 0.000000 0.990808 ) PseudoPot. # 1 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 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 ) ( -0.5046388 ) 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 ) ( 0.5046388 ) 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= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1981615), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3963231), wk = 0.0081633 k( 4) = ( 0.0000000 0.1979225 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1979225 0.1981615), wk = 0.0163265 k( 6) = ( 0.0000000 0.1979225 0.3963231), wk = 0.0163265 k( 7) = ( 0.0000000 0.3958450 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.3958450 0.1981615), wk = 0.0163265 k( 9) = ( 0.0000000 0.3958450 0.3963231), wk = 0.0163265 k( 10) = ( 0.0000000 0.5937675 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.5937675 0.1981615), wk = 0.0163265 k( 12) = ( 0.0000000 0.5937675 0.3963231), wk = 0.0163265 k( 13) = ( 0.1428571 0.1369860 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.1369860 0.1981615), wk = 0.0163265 k( 15) = ( 0.1428571 0.1369860 0.3963231), wk = 0.0163265 k( 16) = ( 0.1428571 0.3349085 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.3349085 0.1981615), wk = 0.0163265 k( 18) = ( 0.1428571 0.3349085 0.3963231), wk = 0.0163265 k( 19) = ( 0.1428571 0.5328310 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.5328310 0.1981615), wk = 0.0163265 k( 21) = ( 0.1428571 0.5328310 0.3963231), wk = 0.0163265 k( 22) = ( 0.1428571 0.7307535 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.7307535 0.1981615), wk = 0.0163265 k( 24) = ( 0.1428571 0.7307535 0.3963231), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4567816 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4567816 0.1981615), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4567816 0.3963231), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2588590 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2588590 0.1981615), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2588590 0.3963231), wk = 0.0163265 k( 31) = ( 0.1428571 -0.0609365 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.0609365 0.1981615), wk = 0.0163265 k( 33) = ( 0.1428571 -0.0609365 0.3963231), wk = 0.0163265 k( 34) = ( 0.2857143 0.2739719 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.2739719 0.1981615), wk = 0.0163265 k( 36) = ( 0.2857143 0.2739719 0.3963231), wk = 0.0163265 k( 37) = ( 0.2857143 0.4718944 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.4718944 0.1981615), wk = 0.0163265 k( 39) = ( 0.2857143 0.4718944 0.3963231), wk = 0.0163265 k( 40) = ( 0.2857143 0.6698170 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.6698170 0.1981615), wk = 0.0163265 k( 42) = ( 0.2857143 0.6698170 0.3963231), wk = 0.0163265 k( 43) = ( 0.2857143 0.8677395 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.8677395 0.1981615), wk = 0.0163265 k( 45) = ( 0.2857143 0.8677395 0.3963231), wk = 0.0163265 k( 46) = ( 0.2857143 -0.3197956 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.3197956 0.1981615), wk = 0.0163265 k( 48) = ( 0.2857143 -0.3197956 0.3963231), wk = 0.0163265 k( 49) = ( 0.2857143 -0.1218731 0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.1218731 0.1981615), wk = 0.0163265 k( 51) = ( 0.2857143 -0.1218731 0.3963231), wk = 0.0163265 k( 52) = ( 0.2857143 0.0760494 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 0.0760494 0.1981615), wk = 0.0163265 k( 54) = ( 0.2857143 0.0760494 0.3963231), wk = 0.0163265 k( 55) = ( 0.4285714 0.4109579 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.4109579 0.1981615), wk = 0.0163265 k( 57) = ( 0.4285714 0.4109579 0.3963231), wk = 0.0163265 k( 58) = ( 0.4285714 0.6088804 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.6088804 0.1981615), wk = 0.0163265 k( 60) = ( 0.4285714 0.6088804 0.3963231), wk = 0.0163265 k( 61) = ( 0.4285714 0.8068029 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.8068029 0.1981615), wk = 0.0163265 k( 63) = ( 0.4285714 0.8068029 0.3963231), wk = 0.0163265 k( 64) = ( 0.4285714 1.0047254 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 1.0047254 0.1981615), wk = 0.0163265 k( 66) = ( 0.4285714 1.0047254 0.3963231), wk = 0.0163265 k( 67) = ( 0.4285714 -0.1828096 0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.1828096 0.1981615), wk = 0.0163265 k( 69) = ( 0.4285714 -0.1828096 0.3963231), wk = 0.0163265 k( 70) = ( 0.4285714 0.0151129 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 0.0151129 0.1981615), wk = 0.0163265 k( 72) = ( 0.4285714 0.0151129 0.3963231), wk = 0.0163265 k( 73) = ( 0.4285714 0.2130354 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 0.2130354 0.1981615), wk = 0.0163265 k( 75) = ( 0.4285714 0.2130354 0.3963231), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 50705 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 21415 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 120, 44) NL pseudopotentials 0.11 Mb ( 60, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1057) G-vector shells 0.00 Mb ( 544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 120, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 35.99013, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 41.2 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 61.5 secs total energy = -199.71187369 Ry Harris-Foulkes estimate = -200.05581448 Ry estimated scf accuracy < 0.85193348 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.7 total cpu time spent up to now is 73.8 secs total energy = -199.81415539 Ry Harris-Foulkes estimate = -199.83918436 Ry estimated scf accuracy < 0.07571682 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 6.4 total cpu time spent up to now is 95.9 secs total energy = -199.84914888 Ry Harris-Foulkes estimate = -199.85898872 Ry estimated scf accuracy < 0.02531461 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-05, avg # of iterations = 3.6 total cpu time spent up to now is 107.2 secs total energy = -199.85219907 Ry Harris-Foulkes estimate = -199.85321945 Ry estimated scf accuracy < 0.00623539 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.73E-05, avg # of iterations = 6.4 total cpu time spent up to now is 124.7 secs total energy = -199.85322443 Ry Harris-Foulkes estimate = -199.85373712 Ry estimated scf accuracy < 0.00122876 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 5.8 total cpu time spent up to now is 144.1 secs total energy = -199.85354585 Ry Harris-Foulkes estimate = -199.85363210 Ry estimated scf accuracy < 0.00022852 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 3.2 total cpu time spent up to now is 155.7 secs total energy = -199.85359495 Ry Harris-Foulkes estimate = -199.85359326 Ry estimated scf accuracy < 0.00000404 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 5.1 total cpu time spent up to now is 171.5 secs total energy = -199.85359783 Ry Harris-Foulkes estimate = -199.85359885 Ry estimated scf accuracy < 0.00000203 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 185.0 secs total energy = -199.85359830 Ry Harris-Foulkes estimate = -199.85359850 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 4.2 total cpu time spent up to now is 200.0 secs total energy = -199.85359840 Ry Harris-Foulkes estimate = -199.85359852 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 210.5 secs total energy = -199.85359843 Ry Harris-Foulkes estimate = -199.85359844 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 5.0 total cpu time spent up to now is 230.5 secs total energy = -199.85359845 Ry Harris-Foulkes estimate = -199.85359846 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 1.1 total cpu time spent up to now is 238.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2709 PWs) bands (ev): -30.5326 -30.5326 -30.4606 -30.4606 -11.9778 -11.9778 -11.7416 -11.7416 -11.6629 -11.6629 -11.4983 -11.4983 -11.3899 -11.3899 -11.3285 -11.3285 -7.0719 -7.0719 -3.5555 -3.5555 -2.3901 -2.3901 2.1850 2.1850 3.6834 3.6834 4.2444 4.2444 7.0172 7.0172 7.0245 7.0245 8.4128 8.4128 8.5814 8.5814 9.9138 9.9138 11.7649 11.7649 12.4067 12.4067 12.6283 12.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1136 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1982 ( 2699 PWs) bands (ev): -30.5257 -30.5257 -30.4674 -30.4674 -11.9567 -11.9567 -11.7634 -11.7634 -11.6378 -11.6378 -11.4898 -11.4898 -11.4035 -11.4035 -11.3708 -11.3708 -6.8744 -6.8744 -4.3945 -4.3945 -1.4681 -1.4681 1.8567 1.8567 4.0194 4.0194 4.3886 4.3886 6.8774 6.8774 6.9490 6.9490 7.0084 7.0084 9.3790 9.3790 10.4508 10.4508 12.1100 12.1100 12.5564 12.5564 12.8290 12.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3963 ( 2684 PWs) bands (ev): -30.5075 -30.5075 -30.4852 -30.4852 -11.8988 -11.8988 -11.8234 -11.8234 -11.5679 -11.5679 -11.4705 -11.4705 -11.4649 -11.4649 -11.4327 -11.4327 -6.3144 -6.3144 -5.4591 -5.4591 -0.1795 -0.1795 0.9900 0.9900 4.8439 4.8439 4.9530 4.9530 5.6608 5.6608 6.1642 6.1642 7.4347 7.4347 8.3467 8.3467 12.4745 12.4745 12.8017 12.8017 12.9451 12.9451 13.2454 13.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1979-0.0000 ( 2692 PWs) bands (ev): -30.5268 -30.5268 -30.4610 -30.4610 -11.9681 -11.9681 -11.7846 -11.7846 -11.6437 -11.6437 -11.5307 -11.5307 -11.4264 -11.4264 -11.3372 -11.3372 -6.9649 -6.9649 -3.5146 -3.5146 -2.4194 -2.4194 2.1796 2.1796 3.6965 3.6965 3.9680 3.9680 6.8336 6.8336 7.3799 7.3799 7.9567 7.9567 8.3418 8.3418 10.1295 10.1295 12.2423 12.2423 12.8977 12.8977 12.9774 12.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1979 0.1982 ( 2689 PWs) bands (ev): -30.5204 -30.5204 -30.4672 -30.4672 -11.9536 -11.9536 -11.8021 -11.8021 -11.6243 -11.6243 -11.5192 -11.5192 -11.4477 -11.4477 -11.3602 -11.3602 -6.7829 -6.7829 -4.3754 -4.3754 -1.4637 -1.4637 1.8602 1.8602 3.9809 3.9809 4.1603 4.1603 6.6649 6.6649 6.8006 6.8006 7.3212 7.3212 9.3849 9.3849 10.0502 10.0502 12.5307 12.5307 13.0270 13.0270 13.1174 13.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1979 0.3963 ( 2678 PWs) bands (ev): -30.5038 -30.5038 -30.4835 -30.4835 -11.9124 -11.9124 -11.8495 -11.8495 -11.5743 -11.5743 -11.5157 -11.5157 -11.4675 -11.4675 -11.4135 -11.4135 -6.2563 -6.2563 -5.4302 -5.4302 -0.1582 -0.1582 1.0076 1.0076 4.6032 4.6032 4.9386 4.9386 5.4821 5.4821 6.0769 6.0769 7.6754 7.6754 8.5051 8.5051 11.6081 11.6081 12.7585 12.7585 13.2593 13.2593 13.6341 13.6341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3958-0.0000 ( 2689 PWs) bands (ev): -30.5123 -30.5123 -30.4633 -30.4633 -11.9621 -11.9621 -11.8965 -11.8965 -11.6148 -11.6148 -11.5650 -11.5650 -11.4898 -11.4898 -11.3544 -11.3544 -6.7415 -6.7415 -3.4245 -3.4245 -2.4883 -2.4883 2.1838 2.1838 3.3345 3.3345 3.9678 3.9678 6.4640 6.4640 7.1849 7.1849 7.9830 7.9830 8.0212 8.0212 10.3196 10.3196 12.6923 12.6923 13.4710 13.4710 13.8070 13.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3958 0.1982 ( 2688 PWs) bands (ev): -30.5075 -30.5075 -30.4678 -30.4678 -11.9594 -11.9594 -11.8980 -11.8980 -11.6250 -11.6250 -11.5325 -11.5325 -11.5089 -11.5089 -11.3644 -11.3644 -6.5889 -6.5889 -4.3365 -4.3365 -1.4520 -1.4520 1.8760 1.8760 3.5403 3.5403 4.2078 4.2078 6.2708 6.2708 6.4878 6.4878 7.7769 7.7769 9.1201 9.1201 9.8472 9.8472 13.0077 13.0077 13.4328 13.4328 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9449 0.9449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3958 0.3963 ( 2671 PWs) bands (ev): -30.4950 -30.4950 -30.4799 -30.4799 -11.9482 -11.9482 -11.9102 -11.9102 -11.6130 -11.6130 -11.5613 -11.5613 -11.4628 -11.4628 -11.4013 -11.4013 -6.1293 -6.1293 -5.3664 -5.3664 -0.1072 -0.1072 1.0501 1.0501 4.1798 4.1798 4.9089 4.9089 5.1416 5.1416 5.8954 5.8954 8.0810 8.0810 8.8524 8.8524 10.7203 10.7203 12.2742 12.2742 13.7163 13.7163 13.8187 13.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5938-0.0000 ( 2676 PWs) bands (ev): -30.4979 -30.4979 -30.4679 -30.4679 -12.0272 -12.0272 -11.9419 -11.9419 -11.6056 -11.6056 -11.5555 -11.5555 -11.5168 -11.5168 -11.3759 -11.3759 -6.5776 -6.5776 -3.3545 -3.3545 -2.5465 -2.5465 2.2240 2.2240 3.0161 3.0161 4.1051 4.1051 6.2094 6.2094 6.6974 6.6974 7.8684 7.8684 8.3256 8.3256 10.3135 10.3135 12.2530 12.2530 13.7783 13.7783 14.6945 14.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5938 0.1982 ( 2665 PWs) bands (ev): -30.4948 -30.4948 -30.4706 -30.4706 -12.0188 -12.0188 -11.9391 -11.9391 -11.6288 -11.6288 -11.5591 -11.5591 -11.4988 -11.4988 -11.3790 -11.3790 -6.4437 -6.4437 -4.3096 -4.3096 -1.4405 -1.4405 1.9020 1.9020 3.2452 3.2452 4.2975 4.2975 6.0046 6.0046 6.2677 6.2677 7.8787 7.8787 8.9475 8.9475 9.9302 9.9302 12.5947 12.5947 13.8058 13.8058 13.9631 13.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5938 0.3963 ( 2661 PWs) bands (ev): -30.4871 -30.4871 -30.4779 -30.4779 -11.9920 -11.9920 -11.9536 -11.9536 -11.6335 -11.6335 -11.5931 -11.5931 -11.4505 -11.4505 -11.4020 -11.4020 -6.0304 -6.0304 -5.3163 -5.3163 -0.0629 -0.0629 1.0874 1.0874 3.9159 3.9159 4.8779 4.8779 4.9162 4.9162 5.7546 5.7546 8.2811 8.2811 9.1223 9.1223 10.3000 10.3000 12.0131 12.0131 13.3065 13.3065 13.8954 13.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1370-0.0000 ( 2692 PWs) bands (ev): -30.5268 -30.5268 -30.4610 -30.4610 -11.9681 -11.9681 -11.7846 -11.7846 -11.6437 -11.6437 -11.5307 -11.5307 -11.4264 -11.4264 -11.3372 -11.3372 -6.9649 -6.9649 -3.5146 -3.5146 -2.4194 -2.4194 2.1796 2.1796 3.6965 3.6965 3.9680 3.9680 6.8336 6.8336 7.3799 7.3799 7.9567 7.9567 8.3418 8.3418 10.1295 10.1295 12.2423 12.2423 12.8977 12.8977 12.9774 12.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1370 0.1982 ( 2689 PWs) bands (ev): -30.5204 -30.5204 -30.4672 -30.4672 -11.9536 -11.9536 -11.8021 -11.8021 -11.6243 -11.6243 -11.5192 -11.5192 -11.4477 -11.4477 -11.3602 -11.3602 -6.7829 -6.7829 -4.3754 -4.3754 -1.4637 -1.4637 1.8602 1.8602 3.9809 3.9809 4.1603 4.1603 6.6649 6.6649 6.8006 6.8006 7.3212 7.3212 9.3849 9.3849 10.0502 10.0502 12.5307 12.5307 13.0270 13.0270 13.1174 13.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1370 0.3963 ( 2678 PWs) bands (ev): -30.5038 -30.5038 -30.4835 -30.4835 -11.9124 -11.9124 -11.8495 -11.8495 -11.5743 -11.5743 -11.5157 -11.5157 -11.4675 -11.4675 -11.4135 -11.4135 -6.2563 -6.2563 -5.4302 -5.4302 -0.1582 -0.1582 1.0076 1.0076 4.6032 4.6032 4.9386 4.9386 5.4821 5.4821 6.0769 6.0769 7.6754 7.6754 8.5051 8.5051 11.6081 11.6081 12.7585 12.7585 13.2593 13.2593 13.6341 13.6341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3349-0.0000 ( 2693 PWs) bands (ev): -30.5152 -30.5152 -30.4608 -30.4608 -11.9551 -11.9551 -11.8878 -11.8878 -11.6069 -11.6069 -11.5812 -11.5812 -11.4835 -11.4835 -11.3425 -11.3425 -6.7821 -6.7821 -3.4457 -3.4457 -2.4787 -2.4787 2.1699 2.1699 3.3870 3.3870 3.9701 3.9701 6.5230 6.5230 7.1658 7.1658 7.8474 7.8474 8.0122 8.0122 10.1867 10.1867 13.3869 13.3869 13.6199 13.6200 13.6659 13.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.3349 0.1982 ( 2686 PWs) bands (ev): -30.5099 -30.5099 -30.4659 -30.4659 -11.9496 -11.9496 -11.8918 -11.8918 -11.6157 -11.6157 -11.5454 -11.5454 -11.4978 -11.4978 -11.3629 -11.3629 -6.6276 -6.6276 -4.3556 -4.3556 -1.4444 -1.4444 1.8777 1.8777 3.5695 3.5695 4.2191 4.2191 6.2453 6.2453 6.5352 6.5352 7.7463 7.7463 8.9632 8.9632 9.8289 9.8289 13.2818 13.2818 13.5914 13.5914 13.7549 13.7550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3349 0.3963 ( 2673 PWs) bands (ev): -30.4961 -30.4961 -30.4792 -30.4792 -11.9376 -11.9376 -11.9025 -11.9025 -11.6020 -11.6020 -11.5361 -11.5361 -11.4808 -11.4808 -11.4140 -11.4140 -6.1628 -6.1628 -5.3924 -5.3924 -0.0931 -0.0931 1.0656 1.0656 4.1761 4.1761 4.9080 4.9080 5.1557 5.1557 5.9315 5.9315 8.0452 8.0452 8.7616 8.7616 10.6756 10.6756 12.1746 12.1746 13.7705 13.7705 14.1495 14.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5328-0.0000 ( 2673 PWs) bands (ev): -30.5007 -30.5007 -30.4653 -30.4653 -12.0166 -12.0166 -11.9408 -11.9408 -11.6051 -11.6051 -11.5627 -11.5627 -11.5142 -11.5142 -11.3684 -11.3684 -6.6019 -6.6019 -3.3652 -3.3652 -2.5399 -2.5399 2.1787 2.1787 3.0765 3.0765 4.0881 4.0881 6.2460 6.2460 6.6976 6.6976 7.8478 7.8478 8.2532 8.2532 10.2489 10.2489 12.8421 12.8421 13.5711 13.5711 14.5956 14.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5328 0.1982 ( 2669 PWs) bands (ev): -30.4971 -30.4971 -30.4686 -30.4686 -12.0027 -12.0027 -11.9465 -11.9465 -11.6273 -11.6273 -11.5511 -11.5511 -11.5020 -11.5020 -11.3785 -11.3785 -6.4677 -6.4677 -4.3201 -4.3201 -1.4353 -1.4353 1.8870 1.8870 3.2770 3.2770 4.2785 4.2785 5.9845 5.9845 6.2949 6.2949 8.0437 8.0437 8.6584 8.6584 9.9810 9.9810 13.0547 13.0547 13.6104 13.6104 13.7644 13.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5328 0.3963 ( 2677 PWs) bands (ev): -30.4881 -30.4881 -30.4772 -30.4772 -11.9786 -11.9786 -11.9577 -11.9577 -11.6340 -11.6340 -11.5759 -11.5759 -11.4598 -11.4598 -11.4034 -11.4034 -6.0521 -6.0521 -5.3327 -5.3327 -0.0542 -0.0542 1.0942 1.0942 3.9170 3.9170 4.7625 4.7625 5.0155 5.0155 5.7774 5.7774 8.3680 8.3680 9.0666 9.0666 10.2226 10.2226 11.8573 11.8573 13.5210 13.5210 13.9285 13.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7308-0.0000 ( 2668 PWs) bands (ev): -30.4934 -30.4934 -30.4721 -30.4721 -12.0550 -12.0550 -11.9241 -11.9241 -11.6014 -11.6014 -11.5626 -11.5626 -11.5043 -11.5043 -11.3944 -11.3944 -6.5483 -6.5483 -3.3346 -3.3346 -2.5548 -2.5548 2.2187 2.2187 3.0733 3.0733 3.9998 3.9998 6.1822 6.1822 6.7544 6.7544 7.8607 7.8607 8.4191 8.4191 10.4045 10.4045 12.0843 12.0843 13.3580 13.3580 14.6787 14.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7308 0.1982 ( 2664 PWs) bands (ev): -30.4912 -30.4912 -30.4739 -30.4739 -12.0350 -12.0350 -11.9321 -11.9321 -11.6386 -11.6386 -11.5663 -11.5663 -11.4812 -11.4812 -11.3894 -11.3894 -6.4145 -6.4145 -4.2929 -4.2929 -1.4450 -1.4450 1.8889 1.8889 3.2988 3.2988 4.1980 4.1980 6.0261 6.0261 6.2426 6.2426 8.0140 8.0140 8.8609 8.8609 10.1074 10.1074 12.4080 12.4080 13.6694 13.6694 13.9219 13.9219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.7308 0.3963 ( 2663 PWs) bands (ev): -30.4857 -30.4857 -30.4791 -30.4791 -11.9943 -11.9943 -11.9538 -11.9538 -11.6562 -11.6562 -11.6108 -11.6108 -11.4394 -11.4394 -11.3898 -11.3898 -6.0030 -6.0030 -5.2938 -5.2938 -0.0730 -0.0730 1.0719 1.0719 3.9448 3.9448 4.7363 4.7363 5.0053 5.0053 5.7312 5.7312 8.3871 8.3871 9.1328 9.1328 10.4182 10.4182 12.0715 12.0715 13.0927 13.0927 13.7282 13.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4568 0.0000 ( 2679 PWs) bands (ev): -30.5044 -30.5044 -30.4704 -30.4704 -11.9981 -11.9981 -11.8935 -11.8935 -11.6155 -11.6155 -11.5442 -11.5442 -11.4996 -11.4996 -11.3884 -11.3884 -6.6512 -6.6512 -3.3736 -3.3736 -2.5099 -2.5099 2.1978 2.1978 3.2983 3.2983 3.8737 3.8737 6.3586 6.3586 7.2873 7.2873 8.0080 8.0080 8.2740 8.2740 10.6229 10.6229 11.9020 11.9020 13.1212 13.1212 14.1592 14.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4568 0.1982 ( 2677 PWs) bands (ev): -30.5010 -30.5010 -30.4735 -30.4735 -11.9874 -11.9874 -11.9053 -11.9053 -11.6410 -11.6410 -11.5380 -11.5380 -11.4960 -11.4960 -11.3758 -11.3758 -6.5022 -6.5022 -4.2919 -4.2919 -1.4681 -1.4681 1.8597 1.8597 3.5390 3.5390 4.1025 4.1025 6.3261 6.3261 6.3972 6.3972 7.9556 7.9556 9.2655 9.2655 10.0582 10.0582 12.2519 12.2519 13.4447 13.4447 13.7649 13.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4568 0.3963 ( 2666 PWs) bands (ev): -30.4923 -30.4923 -30.4818 -30.4818 -11.9681 -11.9681 -11.9272 -11.9272 -11.6449 -11.6449 -11.5972 -11.5972 -11.4355 -11.4355 -11.3772 -11.3772 -6.0535 -6.0535 -5.3066 -5.3066 -0.1393 -0.1393 1.0111 1.0111 4.2130 4.2130 4.7843 4.7843 5.1985 5.1985 5.8176 5.8176 8.2446 8.2446 9.0519 9.0519 10.8466 10.8466 12.4570 12.4570 13.0732 13.0732 13.8115 13.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2589 0.0000 ( 2680 PWs) bands (ev): -30.5201 -30.5201 -30.4668 -30.4668 -11.9652 -11.9652 -11.8235 -11.8235 -11.6339 -11.6339 -11.5298 -11.5298 -11.4433 -11.4433 -11.3678 -11.3678 -6.8491 -6.8491 -3.4537 -3.4537 -2.4423 -2.4423 2.1654 2.1654 3.4019 3.4019 4.0840 4.0840 6.6738 6.6738 7.7394 7.7394 8.1261 8.1261 8.2791 8.2791 10.5989 10.5989 11.6552 11.6552 13.0866 13.0866 13.3467 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2589 0.1982 ( 2683 PWs) bands (ev): -30.5149 -30.5149 -30.4718 -30.4718 -11.9638 -11.9638 -11.8428 -11.8428 -11.6224 -11.6224 -11.5143 -11.5143 -11.4729 -11.4729 -11.3589 -11.3589 -6.6760 -6.6760 -4.3220 -4.3220 -1.4845 -1.4845 1.8303 1.8303 3.7257 3.7257 4.2561 4.2561 6.6600 6.6600 6.7103 6.7103 7.6580 7.6580 9.8181 9.8181 10.0009 10.0009 11.9442 11.9442 13.3192 13.3193 13.3638 13.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2589 0.3963 ( 2681 PWs) bands (ev): -30.5013 -30.5013 -30.4849 -30.4849 -11.9453 -11.9453 -11.8923 -11.8923 -11.5926 -11.5926 -11.5451 -11.5451 -11.4408 -11.4408 -11.3770 -11.3770 -6.1696 -6.1696 -5.3634 -5.3634 -0.1989 -0.1989 0.9601 0.9601 4.5780 4.5780 4.8492 4.8492 5.5283 5.5283 5.9643 5.9643 7.9481 7.9481 8.8151 8.8151 11.5837 11.5837 12.6703 12.6703 13.0354 13.0354 13.5515 13.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0609 0.0000 ( 2699 PWs) bands (ev): -30.5290 -30.5290 -30.4637 -30.4637 -11.9729 -11.9729 -11.7671 -11.7671 -11.6556 -11.6556 -11.4986 -11.4986 -11.4062 -11.4062 -11.3458 -11.3458 -6.9972 -6.9972 -3.5173 -3.5173 -2.4036 -2.4036 2.1688 2.1688 3.5009 3.5009 4.2806 4.2806 6.9055 6.9055 7.3136 7.3136 8.4934 8.4934 8.5061 8.5061 10.2548 10.2548 11.4461 11.4461 12.6159 12.6159 12.8628 12.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0609 0.1982 ( 2687 PWs) bands (ev): -30.5226 -30.5226 -30.4698 -30.4698 -11.9630 -11.9630 -11.7900 -11.7900 -11.6304 -11.6304 -11.4876 -11.4876 -11.4400 -11.4400 -11.3539 -11.3539 -6.8067 -6.8067 -4.3611 -4.3611 -1.4813 -1.4813 1.8348 1.8348 3.8495 3.8495 4.4252 4.4252 6.8477 6.8477 6.8987 6.8987 7.2695 7.2695 9.6555 9.6555 10.4305 10.4305 11.7107 11.7107 12.8404 12.8404 13.0157 13.0157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0609 0.3963 ( 2691 PWs) bands (ev): -30.5061 -30.5061 -30.4860 -30.4860 -11.9237 -11.9237 -11.8545 -11.8545 -11.5702 -11.5702 -11.5045 -11.5045 -11.4482 -11.4482 -11.3940 -11.3940 -6.2613 -6.2613 -5.4186 -5.4186 -0.2052 -0.2052 0.9600 0.9600 4.8227 4.8227 4.8803 4.8803 5.6923 5.6923 6.0772 6.0772 7.6384 7.6384 8.5596 8.5596 12.4334 12.4334 12.4468 12.4468 13.1426 13.1426 13.3043 13.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2740-0.0000 ( 2689 PWs) bands (ev): -30.5123 -30.5123 -30.4633 -30.4633 -11.9621 -11.9621 -11.8965 -11.8965 -11.6148 -11.6148 -11.5650 -11.5650 -11.4898 -11.4898 -11.3544 -11.3544 -6.7415 -6.7415 -3.4245 -3.4245 -2.4883 -2.4883 2.1838 2.1838 3.3345 3.3345 3.9678 3.9678 6.4640 6.4640 7.1849 7.1849 7.9830 7.9830 8.0212 8.0212 10.3196 10.3196 12.6923 12.6923 13.4710 13.4710 13.8070 13.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2740 0.1982 ( 2688 PWs) bands (ev): -30.5075 -30.5075 -30.4678 -30.4678 -11.9594 -11.9594 -11.8980 -11.8980 -11.6250 -11.6250 -11.5325 -11.5325 -11.5089 -11.5089 -11.3644 -11.3644 -6.5889 -6.5889 -4.3365 -4.3365 -1.4520 -1.4520 1.8760 1.8760 3.5403 3.5403 4.2078 4.2078 6.2708 6.2708 6.4878 6.4878 7.7769 7.7769 9.1201 9.1201 9.8472 9.8472 13.0077 13.0077 13.4328 13.4328 13.6170 13.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9449 0.9449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2740 0.3963 ( 2671 PWs) bands (ev): -30.4950 -30.4950 -30.4799 -30.4799 -11.9482 -11.9482 -11.9102 -11.9102 -11.6130 -11.6130 -11.5613 -11.5613 -11.4628 -11.4628 -11.4013 -11.4013 -6.1293 -6.1293 -5.3664 -5.3664 -0.1072 -0.1072 1.0501 1.0501 4.1798 4.1798 4.9089 4.9089 5.1416 5.1416 5.8954 5.8954 8.0810 8.0810 8.8524 8.8524 10.7203 10.7203 12.2742 12.2742 13.7163 13.7163 13.8188 13.8188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4719-0.0000 ( 2673 PWs) bands (ev): -30.5007 -30.5007 -30.4653 -30.4653 -12.0166 -12.0166 -11.9408 -11.9408 -11.6051 -11.6051 -11.5627 -11.5627 -11.5142 -11.5142 -11.3684 -11.3684 -6.6019 -6.6019 -3.3652 -3.3652 -2.5399 -2.5399 2.1787 2.1787 3.0765 3.0765 4.0881 4.0881 6.2460 6.2460 6.6976 6.6976 7.8478 7.8478 8.2532 8.2532 10.2489 10.2489 12.8421 12.8421 13.5711 13.5711 14.5955 14.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4719 0.1982 ( 2669 PWs) bands (ev): -30.4971 -30.4971 -30.4686 -30.4686 -12.0027 -12.0027 -11.9465 -11.9465 -11.6273 -11.6273 -11.5511 -11.5511 -11.5020 -11.5020 -11.3785 -11.3785 -6.4677 -6.4677 -4.3201 -4.3201 -1.4353 -1.4353 1.8870 1.8870 3.2770 3.2770 4.2785 4.2785 5.9845 5.9845 6.2949 6.2949 8.0437 8.0437 8.6584 8.6584 9.9810 9.9810 13.0547 13.0547 13.6104 13.6104 13.7644 13.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4719 0.3963 ( 2677 PWs) bands (ev): -30.4881 -30.4881 -30.4772 -30.4772 -11.9786 -11.9786 -11.9577 -11.9577 -11.6340 -11.6340 -11.5759 -11.5759 -11.4598 -11.4598 -11.4034 -11.4034 -6.0521 -6.0521 -5.3327 -5.3327 -0.0542 -0.0542 1.0942 1.0942 3.9170 3.9170 4.7625 4.7625 5.0155 5.0155 5.7774 5.7774 8.3680 8.3680 9.0666 9.0666 10.2226 10.2226 11.8573 11.8573 13.5210 13.5210 13.9285 13.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.6698-0.0000 ( 2666 PWs) bands (ev): -30.4908 -30.4908 -30.4746 -30.4746 -12.0691 -12.0691 -11.9125 -11.9125 -11.5986 -11.5986 -11.5696 -11.5696 -11.4920 -11.4920 -11.4084 -11.4084 -6.5356 -6.5356 -3.3234 -3.3234 -2.5586 -2.5586 2.1944 2.1944 3.1605 3.1605 3.8945 3.8945 6.1761 6.1761 6.8006 6.8006 7.8467 7.8467 8.4559 8.4559 10.4475 10.4475 12.2426 12.2426 12.9112 12.9112 14.7871 14.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.6698 0.1982 ( 2677 PWs) bands (ev): -30.4891 -30.4891 -30.4760 -30.4760 -12.0419 -12.0419 -11.9286 -11.9286 -11.6454 -11.6454 -11.5701 -11.5701 -11.4649 -11.4649 -11.4009 -11.4009 -6.4019 -6.4019 -4.2841 -4.2841 -1.4463 -1.4463 1.8719 1.8719 3.3674 3.3674 4.0996 4.0996 6.0345 6.0345 6.2341 6.2341 8.2984 8.2984 8.5663 8.5663 10.2767 10.2767 12.4279 12.4279 13.3586 13.3586 13.8705 13.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.6698 0.3963 ( 2667 PWs) bands (ev): -30.4848 -30.4848 -30.4798 -30.4798 -11.9909 -11.9909 -11.9548 -11.9548 -11.6712 -11.6712 -11.6209 -11.6209 -11.4328 -11.4328 -11.3827 -11.3827 -5.9908 -5.9908 -5.2829 -5.2829 -0.0773 -0.0773 1.0623 1.0623 3.9728 3.9728 4.6395 4.6395 5.0499 5.0499 5.7222 5.7222 8.5361 8.5361 9.0763 9.0763 10.5176 10.5176 12.0174 12.0174 13.0113 13.0113 13.5869 13.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.8677-0.0000 ( 2675 PWs) bands (ev): -30.4932 -30.4932 -30.4810 -30.4810 -12.0348 -12.0348 -11.8796 -11.8796 -11.6164 -11.6164 -11.5293 -11.5293 -11.4903 -11.4903 -11.4337 -11.4337 -6.5795 -6.5795 -3.3294 -3.3294 -2.5273 -2.5273 2.1874 2.1874 3.4007 3.4007 3.6663 3.6663 6.2941 6.2941 7.4311 7.4311 7.9761 7.9761 8.4788 8.4788 10.8562 10.8562 11.5430 11.5430 12.8085 12.8085 14.3169 14.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.8677 0.1982 ( 2675 PWs) bands (ev): -30.4918 -30.4918 -30.4820 -30.4820 -12.0152 -12.0152 -11.9028 -11.9028 -11.6576 -11.6576 -11.5531 -11.5531 -11.4584 -11.4584 -11.4003 -11.4003 -6.4330 -6.4330 -4.2544 -4.2544 -1.4798 -1.4798 1.8335 1.8335 3.6598 3.6598 3.8850 3.8850 6.3371 6.3371 6.3686 6.3686 8.2608 8.2608 9.0951 9.0951 10.4734 10.4734 11.8127 11.8127 13.3553 13.3553 13.7138 13.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.8677 0.3963 ( 2672 PWs) bands (ev): -30.4886 -30.4886 -30.4848 -30.4848 -11.9830 -11.9830 -11.9377 -11.9377 -11.6744 -11.6744 -11.6208 -11.6208 -11.4141 -11.4141 -11.3626 -11.3626 -5.9923 -5.9923 -5.2573 -5.2573 -0.1654 -0.1654 0.9756 0.9756 4.2949 4.2949 4.5897 4.5897 5.2747 5.2747 5.7567 5.7567 8.4805 8.4805 9.1657 9.1657 11.0922 11.0922 12.4551 12.4551 12.7189 12.7189 13.4659 13.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3198 0.0000 ( 2664 PWs) bands (ev): -30.5086 -30.5086 -30.4771 -30.4771 -11.9714 -11.9714 -11.8625 -11.8625 -11.6103 -11.6103 -11.5323 -11.5323 -11.4686 -11.4686 -11.4061 -11.4061 -6.7058 -6.7058 -3.3762 -3.3762 -2.4707 -2.4707 2.1498 2.1498 3.1395 3.1395 4.1449 4.1449 6.5227 6.5227 8.1518 8.1518 8.1853 8.1853 8.3787 8.3787 11.1324 11.1324 11.1713 11.1713 12.7732 12.7732 13.8475 13.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3198 0.1982 ( 2679 PWs) bands (ev): -30.5055 -30.5055 -30.4800 -30.4800 -11.9812 -11.9812 -11.8880 -11.8880 -11.6245 -11.6245 -11.5242 -11.5242 -11.4656 -11.4656 -11.3740 -11.3740 -6.5430 -6.5430 -4.2547 -4.2547 -1.5104 -1.5104 1.7904 1.7904 3.5037 3.5037 4.3055 4.3055 6.5247 6.5247 6.7646 6.7646 8.0838 8.0838 9.8838 9.8838 10.4542 10.4542 11.4014 11.4014 13.3472 13.3472 13.4946 13.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5371 0.5371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3198 0.3963 ( 2677 PWs) bands (ev): -30.4973 -30.4973 -30.4876 -30.4876 -11.9847 -11.9847 -11.9425 -11.9425 -11.6127 -11.6127 -11.5651 -11.5651 -11.4079 -11.4079 -11.3541 -11.3541 -6.0604 -6.0604 -5.2788 -5.2788 -0.2515 -0.2515 0.8980 0.8980 4.4972 4.4972 4.8021 4.8021 5.6034 5.6034 5.8413 5.8413 8.3100 8.3100 9.1809 9.1809 11.7142 11.7142 12.2550 12.2550 12.9844 12.9844 13.2207 13.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1219 0.0000 ( 2682 PWs) bands (ev): -30.5191 -30.5191 -30.4723 -30.4723 -11.9620 -11.9620 -11.8256 -11.8256 -11.6313 -11.6313 -11.5047 -11.5047 -11.4504 -11.4504 -11.3755 -11.3755 -6.8306 -6.8306 -3.4309 -3.4309 -2.4338 -2.4338 2.1383 2.1383 3.1508 3.1508 4.3637 4.3637 6.6994 6.6994 7.9173 7.9173 8.3537 8.3537 8.6911 8.6911 10.9850 10.9850 11.0038 11.0038 12.6776 12.6776 13.4440 13.4441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1219 0.1982 ( 2679 PWs) bands (ev): -30.5145 -30.5145 -30.4766 -30.4766 -11.9766 -11.9766 -11.8515 -11.8515 -11.6134 -11.6134 -11.5012 -11.5012 -11.4623 -11.4623 -11.3548 -11.3548 -6.6549 -6.6549 -4.2858 -4.2858 -1.5115 -1.5115 1.7870 1.7870 3.5317 3.5317 4.5095 4.5095 6.6657 6.6657 6.9436 6.9436 7.8056 7.8056 10.2150 10.2150 10.4348 10.4348 11.2624 11.2624 12.8899 12.8899 13.3717 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1219 0.3963 ( 2670 PWs) bands (ev): -30.5026 -30.5026 -30.4881 -30.4881 -11.9744 -11.9744 -11.9216 -11.9216 -11.5754 -11.5754 -11.5326 -11.5326 -11.4122 -11.4122 -11.3600 -11.3600 -6.1410 -6.1410 -5.3268 -5.3268 -0.2651 -0.2651 0.8911 0.8911 4.5865 4.5865 4.9636 4.9636 5.7640 5.7640 5.9132 5.9132 8.0725 8.0725 9.0032 9.0032 12.0643 12.0643 12.4311 12.4311 12.9735 12.9735 13.3454 13.3454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0760-0.0000 ( 2680 PWs) bands (ev): -30.5201 -30.5201 -30.4668 -30.4668 -11.9652 -11.9652 -11.8235 -11.8235 -11.6339 -11.6339 -11.5298 -11.5298 -11.4433 -11.4433 -11.3678 -11.3678 -6.8491 -6.8491 -3.4537 -3.4537 -2.4423 -2.4423 2.1654 2.1654 3.4019 3.4019 4.0840 4.0840 6.6738 6.6738 7.7394 7.7394 8.1261 8.1261 8.2791 8.2791 10.5989 10.5989 11.6552 11.6552 13.0866 13.0866 13.3467 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0760 0.1982 ( 2683 PWs) bands (ev): -30.5149 -30.5149 -30.4718 -30.4718 -11.9638 -11.9638 -11.8428 -11.8428 -11.6224 -11.6224 -11.5143 -11.5143 -11.4729 -11.4729 -11.3589 -11.3589 -6.6760 -6.6760 -4.3220 -4.3220 -1.4845 -1.4845 1.8303 1.8303 3.7257 3.7257 4.2561 4.2561 6.6600 6.6600 6.7103 6.7103 7.6580 7.6580 9.8181 9.8181 10.0009 10.0009 11.9442 11.9442 13.3192 13.3192 13.3638 13.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0760 0.3963 ( 2681 PWs) bands (ev): -30.5013 -30.5013 -30.4849 -30.4849 -11.9453 -11.9453 -11.8923 -11.8923 -11.5926 -11.5926 -11.5451 -11.5451 -11.4408 -11.4408 -11.3770 -11.3770 -6.1696 -6.1696 -5.3634 -5.3634 -0.1989 -0.1989 0.9601 0.9601 4.5780 4.5780 4.8492 4.8492 5.5283 5.5283 5.9643 5.9643 7.9481 7.9481 8.8151 8.8151 11.5837 11.5837 12.6703 12.6703 13.0354 13.0354 13.5515 13.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4110-0.0000 ( 2676 PWs) bands (ev): -30.4979 -30.4979 -30.4679 -30.4679 -12.0272 -12.0272 -11.9419 -11.9419 -11.6056 -11.6056 -11.5555 -11.5555 -11.5168 -11.5168 -11.3759 -11.3759 -6.5776 -6.5776 -3.3545 -3.3545 -2.5465 -2.5465 2.2240 2.2240 3.0161 3.0161 4.1051 4.1051 6.2094 6.2094 6.6974 6.6974 7.8684 7.8684 8.3256 8.3256 10.3135 10.3135 12.2530 12.2530 13.7783 13.7783 14.6945 14.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4110 0.1982 ( 2665 PWs) bands (ev): -30.4948 -30.4948 -30.4706 -30.4706 -12.0188 -12.0188 -11.9391 -11.9391 -11.6288 -11.6288 -11.5591 -11.5591 -11.4988 -11.4988 -11.3790 -11.3790 -6.4437 -6.4437 -4.3096 -4.3096 -1.4405 -1.4405 1.9020 1.9020 3.2452 3.2452 4.2975 4.2975 6.0046 6.0046 6.2677 6.2677 7.8787 7.8787 8.9475 8.9475 9.9302 9.9302 12.5947 12.5947 13.8058 13.8058 13.9631 13.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4110 0.3963 ( 2661 PWs) bands (ev): -30.4871 -30.4871 -30.4779 -30.4779 -11.9920 -11.9920 -11.9536 -11.9536 -11.6335 -11.6335 -11.5931 -11.5931 -11.4505 -11.4505 -11.4020 -11.4020 -6.0304 -6.0304 -5.3163 -5.3163 -0.0629 -0.0629 1.0874 1.0874 3.9159 3.9159 4.8779 4.8779 4.9162 4.9162 5.7546 5.7546 8.2811 8.2811 9.1223 9.1223 10.3000 10.3000 12.0131 12.0131 13.3065 13.3065 13.8954 13.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6089-0.0000 ( 2668 PWs) bands (ev): -30.4934 -30.4934 -30.4721 -30.4721 -12.0550 -12.0550 -11.9241 -11.9241 -11.6014 -11.6014 -11.5626 -11.5626 -11.5043 -11.5043 -11.3944 -11.3944 -6.5483 -6.5483 -3.3346 -3.3346 -2.5548 -2.5548 2.2187 2.2187 3.0733 3.0733 3.9998 3.9998 6.1822 6.1822 6.7544 6.7544 7.8607 7.8607 8.4191 8.4191 10.4045 10.4045 12.0843 12.0843 13.3580 13.3580 14.6787 14.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6089 0.1982 ( 2664 PWs) bands (ev): -30.4912 -30.4912 -30.4739 -30.4739 -12.0350 -12.0350 -11.9321 -11.9321 -11.6386 -11.6386 -11.5663 -11.5663 -11.4812 -11.4812 -11.3894 -11.3894 -6.4145 -6.4145 -4.2929 -4.2929 -1.4450 -1.4450 1.8889 1.8889 3.2988 3.2988 4.1980 4.1980 6.0261 6.0261 6.2426 6.2426 8.0140 8.0140 8.8609 8.8609 10.1074 10.1074 12.4080 12.4080 13.6694 13.6694 13.9219 13.9220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.6089 0.3963 ( 2663 PWs) bands (ev): -30.4857 -30.4857 -30.4791 -30.4791 -11.9943 -11.9943 -11.9538 -11.9538 -11.6562 -11.6562 -11.6108 -11.6108 -11.4394 -11.4394 -11.3898 -11.3898 -6.0030 -6.0030 -5.2938 -5.2938 -0.0730 -0.0730 1.0719 1.0719 3.9448 3.9448 4.7363 4.7363 5.0053 5.0053 5.7312 5.7312 8.3871 8.3871 9.1328 9.1328 10.4182 10.4182 12.0715 12.0715 13.0927 13.0927 13.7282 13.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8068-0.0000 ( 2675 PWs) bands (ev): -30.4932 -30.4932 -30.4810 -30.4810 -12.0348 -12.0348 -11.8796 -11.8796 -11.6164 -11.6164 -11.5293 -11.5293 -11.4903 -11.4903 -11.4337 -11.4337 -6.5795 -6.5795 -3.3294 -3.3294 -2.5273 -2.5273 2.1874 2.1874 3.4007 3.4007 3.6663 3.6663 6.2941 6.2941 7.4311 7.4311 7.9761 7.9761 8.4788 8.4788 10.8562 10.8562 11.5430 11.5430 12.8085 12.8085 14.3169 14.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8068 0.1982 ( 2675 PWs) bands (ev): -30.4918 -30.4918 -30.4820 -30.4820 -12.0152 -12.0152 -11.9028 -11.9028 -11.6576 -11.6576 -11.5531 -11.5531 -11.4584 -11.4584 -11.4003 -11.4003 -6.4330 -6.4330 -4.2544 -4.2544 -1.4798 -1.4798 1.8335 1.8335 3.6598 3.6598 3.8850 3.8850 6.3371 6.3371 6.3686 6.3686 8.2608 8.2608 9.0951 9.0951 10.4734 10.4734 11.8127 11.8127 13.3553 13.3553 13.7138 13.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.8068 0.3963 ( 2672 PWs) bands (ev): -30.4886 -30.4886 -30.4848 -30.4848 -11.9830 -11.9830 -11.9377 -11.9377 -11.6744 -11.6744 -11.6208 -11.6208 -11.4141 -11.4141 -11.3626 -11.3626 -5.9923 -5.9923 -5.2573 -5.2573 -0.1654 -0.1654 0.9756 0.9756 4.2949 4.2949 4.5897 4.5897 5.2747 5.2747 5.7567 5.7567 8.4805 8.4805 9.1657 9.1657 11.0922 11.0922 12.4551 12.4551 12.7189 12.7189 13.4659 13.4660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0047-0.0000 ( 2666 PWs) bands (ev): -30.4991 -30.4991 -30.4861 -30.4861 -11.9800 -11.9800 -11.8738 -11.8738 -11.5969 -11.5969 -11.5158 -11.5158 -11.5033 -11.5033 -11.4199 -11.4199 -6.6423 -6.6423 -3.3411 -3.3411 -2.4834 -2.4834 2.1442 2.1442 3.0356 3.0356 4.1633 4.1633 6.4672 6.4672 8.1423 8.1423 8.3757 8.3757 8.4525 8.4525 10.9305 10.9305 11.3993 11.3993 12.6923 12.6923 14.0561 14.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 1.0047 0.1982 ( 2680 PWs) bands (ev): -30.4977 -30.4977 -30.4872 -30.4872 -11.9921 -11.9921 -11.9043 -11.9043 -11.6290 -11.6290 -11.5278 -11.5278 -11.4519 -11.4519 -11.3885 -11.3885 -6.4839 -6.4839 -4.2245 -4.2245 -1.5219 -1.5219 1.7716 1.7716 3.4178 3.4178 4.3211 4.3211 6.4745 6.4745 6.7879 6.7879 8.2875 8.2875 9.8427 9.8427 10.7572 10.7572 11.1687 11.1687 13.3807 13.3807 13.3915 13.3915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0047 0.3963 ( 2668 PWs) bands (ev): -30.4942 -30.4942 -30.4902 -30.4902 -12.0022 -12.0022 -11.9632 -11.9632 -11.6213 -11.6213 -11.5710 -11.5710 -11.3934 -11.3934 -11.3481 -11.3481 -6.0114 -6.0114 -5.2407 -5.2407 -0.2756 -0.2756 0.8692 0.8692 4.4510 4.4510 4.7958 4.7958 5.6468 5.6468 5.7860 5.7860 8.4875 8.4875 9.3343 9.3343 11.9682 11.9682 11.9708 11.9708 12.9053 12.9053 13.0172 13.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1828 0.0000 ( 2672 PWs) bands (ev): -30.5067 -30.5067 -30.4836 -30.4836 -11.9497 -11.9497 -11.8786 -11.8786 -11.5878 -11.5878 -11.5153 -11.5153 -11.5072 -11.5072 -11.3907 -11.3907 -6.6979 -6.6979 -3.3612 -3.3612 -2.4580 -2.4580 2.1244 2.1244 2.9001 2.9001 4.4323 4.4323 6.5723 6.5723 8.2447 8.2447 8.3523 8.3523 8.8706 8.8706 10.7110 10.7110 11.5687 11.5687 12.4960 12.4960 13.9468 13.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1828 0.1982 ( 2666 PWs) bands (ev): -30.5044 -30.5044 -30.4857 -30.4857 -11.9853 -11.9853 -11.9037 -11.9037 -11.6006 -11.6006 -11.5189 -11.5189 -11.4563 -11.4563 -11.3685 -11.3685 -6.5331 -6.5331 -4.2252 -4.2252 -1.5365 -1.5365 1.7503 1.7503 3.3155 3.3155 4.5793 4.5793 6.5539 6.5539 6.9763 6.9763 8.1980 8.1980 10.4894 10.4894 10.5969 10.5969 10.9606 10.9606 13.1471 13.1471 13.4146 13.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1828 0.3963 ( 2680 PWs) bands (ev): -30.4984 -30.4984 -30.4912 -30.4912 -12.0108 -12.0108 -11.9734 -11.9734 -11.5808 -11.5808 -11.5425 -11.5425 -11.3838 -11.3838 -11.3491 -11.3491 -6.0437 -6.0437 -5.2523 -5.2523 -0.3151 -0.3151 0.8342 0.8342 4.4324 4.4324 5.0325 5.0325 5.8056 5.8056 5.8225 5.8225 8.4150 8.4150 9.3519 9.3519 11.7144 11.7144 12.5353 12.5353 12.6647 12.6647 13.2925 13.2925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0151-0.0000 ( 2664 PWs) bands (ev): -30.5086 -30.5086 -30.4771 -30.4771 -11.9714 -11.9714 -11.8625 -11.8625 -11.6103 -11.6103 -11.5323 -11.5323 -11.4686 -11.4686 -11.4061 -11.4061 -6.7058 -6.7058 -3.3762 -3.3762 -2.4707 -2.4707 2.1498 2.1498 3.1395 3.1395 4.1449 4.1449 6.5227 6.5227 8.1518 8.1518 8.1853 8.1853 8.3787 8.3787 11.1324 11.1324 11.1713 11.1713 12.7732 12.7732 13.8475 13.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0151 0.1982 ( 2679 PWs) bands (ev): -30.5055 -30.5055 -30.4800 -30.4800 -11.9812 -11.9812 -11.8880 -11.8880 -11.6245 -11.6245 -11.5242 -11.5242 -11.4656 -11.4656 -11.3740 -11.3740 -6.5430 -6.5430 -4.2547 -4.2547 -1.5104 -1.5104 1.7904 1.7904 3.5037 3.5037 4.3055 4.3055 6.5247 6.5247 6.7646 6.7646 8.0838 8.0838 9.8838 9.8838 10.4542 10.4542 11.4014 11.4014 13.3472 13.3472 13.4947 13.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5371 0.5371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0151 0.3963 ( 2677 PWs) bands (ev): -30.4973 -30.4973 -30.4876 -30.4876 -11.9847 -11.9847 -11.9425 -11.9425 -11.6127 -11.6127 -11.5651 -11.5651 -11.4079 -11.4079 -11.3541 -11.3541 -6.0604 -6.0604 -5.2788 -5.2788 -0.2515 -0.2515 0.8980 0.8980 4.4972 4.4972 4.8021 4.8021 5.6034 5.6034 5.8413 5.8413 8.3100 8.3100 9.1809 9.1809 11.7142 11.7142 12.2550 12.2550 12.9844 12.9844 13.2207 13.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2130-0.0000 ( 2679 PWs) bands (ev): -30.5044 -30.5044 -30.4704 -30.4704 -11.9981 -11.9981 -11.8935 -11.8935 -11.6155 -11.6155 -11.5442 -11.5442 -11.4996 -11.4996 -11.3884 -11.3884 -6.6512 -6.6512 -3.3736 -3.3736 -2.5099 -2.5099 2.1978 2.1978 3.2983 3.2983 3.8737 3.8737 6.3586 6.3586 7.2873 7.2873 8.0080 8.0080 8.2740 8.2740 10.6229 10.6229 11.9020 11.9020 13.1212 13.1212 14.1592 14.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2130 0.1982 ( 2677 PWs) bands (ev): -30.5010 -30.5010 -30.4735 -30.4735 -11.9874 -11.9874 -11.9053 -11.9053 -11.6410 -11.6410 -11.5380 -11.5380 -11.4960 -11.4960 -11.3758 -11.3758 -6.5022 -6.5022 -4.2919 -4.2919 -1.4681 -1.4681 1.8597 1.8597 3.5390 3.5390 4.1025 4.1025 6.3261 6.3261 6.3972 6.3972 7.9556 7.9556 9.2655 9.2655 10.0582 10.0582 12.2519 12.2519 13.4447 13.4447 13.7649 13.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2130 0.3963 ( 2666 PWs) bands (ev): -30.4923 -30.4923 -30.4818 -30.4818 -11.9681 -11.9681 -11.9272 -11.9272 -11.6449 -11.6449 -11.5972 -11.5972 -11.4355 -11.4355 -11.3772 -11.3772 -6.0535 -6.0535 -5.3066 -5.3066 -0.1393 -0.1393 1.0111 1.0111 4.2130 4.2130 4.7843 4.7843 5.1985 5.1985 5.8176 5.8176 8.2446 8.2446 9.0519 9.0519 10.8466 10.8466 12.4570 12.4570 13.0732 13.0732 13.8115 13.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.8859 ev ! total energy = -199.85359845 Ry Harris-Foulkes estimate = -199.85359845 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.39087630 Ry hartree contribution = 38.25946292 Ry xc contribution = -43.00200683 Ry ewald contribution = -149.72009466 Ry smearing contrib. (-TS) = -0.00008358 Ry convergence has been achieved in 13 iterations Writing output data file CaC2.save init_run : 8.61s CPU 20.15s WALL ( 1 calls) electrons : 194.14s CPU 197.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.83s CPU 5.58s WALL ( 1 calls) potinit : 0.38s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 173.76s CPU 175.17s WALL ( 13 calls) sum_band : 18.18s CPU 18.77s WALL ( 13 calls) v_of_rho : 0.24s CPU 1.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.22s CPU 0.77s WALL ( 14 calls) newd : 1.84s CPU 2.14s WALL ( 14 calls) mix_rho : 0.12s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.37s WALL ( 2025 calls) cegterg : 168.86s CPU 170.07s WALL ( 975 calls) Called by sum_band: sum_band:bec : 1.92s CPU 2.34s WALL ( 975 calls) addusdens : 0.53s CPU 0.54s WALL ( 13 calls) Called by *egterg: h_psi : 77.71s CPU 80.65s WALL ( 5387 calls) s_psi : 8.42s CPU 8.60s WALL ( 5387 calls) g_psi : 0.13s CPU 0.15s WALL ( 4337 calls) cdiaghg : 58.32s CPU 57.65s WALL ( 5312 calls) cegterg:over : 12.31s CPU 11.08s WALL ( 4337 calls) cegterg:upda : 1.11s CPU 2.40s WALL ( 4337 calls) cegterg:last : 0.50s CPU 0.86s WALL ( 995 calls) Called by h_psi: h_psi:vloc : 59.61s CPU 61.83s WALL ( 5387 calls) h_psi:vnl : 18.01s CPU 18.61s WALL ( 5387 calls) add_vuspsi : 5.10s CPU 6.78s WALL ( 5387 calls) General routines calbec : 16.87s CPU 15.43s WALL ( 6362 calls) fft : 0.44s CPU 1.34s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 65.00s CPU 66.66s WALL ( 594968 calls) interpolate : 0.15s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 43.81s CPU 44.43s WALL ( 595494 calls) PWSCF : 3m32.68s CPU 4m22.84s WALL This run was terminated on: 12:56:13 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=