Program PWSCF v.6.4.1 starts on 17Sep2019 at 16:39:38 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 24 processors MPI processes distributed on 1 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 6 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 Atomic positions and unit cell read from directory: ./work/c.save/ 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 50 33 16 4144 2259 794 Max 51 34 17 4159 2280 802 Sum 301 199 97 24905 13597 4789 bravais-lattice index = 4 lattice parameter (alat) = 3.7949 a.u. unit-cell volume = 282.8232 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 3.794916 celldm(2)= 0.000000 celldm(3)= 5.975550 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.975550 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.167349 ) PseudoPot. # 1 for C read from file: ./C_pbe_v1.2.uspp.F.UPF MD5 check sum: d1aef80898a10debaa0f26306b886e00 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 atomic species valence mass pseudopotential C 4.00 12.01078 C ( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.3333333 ) ( 0 -1 0 ) ( -0.3333334 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.3333334 ) ( -1 -1 0 ) ( -0.3333334 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.3333334 ) ( -1 0 0 ) ( -0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.3333334 ) ( 1 1 0 ) ( -0.3333334 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.3333333 ) ( 0 1 0 ) ( -0.3333334 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.3333334 ) ( 1 0 0 ) ( -0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(12) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) f =( 0.3333333 ) ( 0 -1 0 ) ( -0.3333334 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.3333334 ) ( -1 -1 0 ) ( -0.3333334 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) f =( 0.3333334 ) ( 1 1 0 ) ( -0.3333334 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) f =( 0.3333334 ) ( -1 0 0 ) ( -0.3333333 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.3333334 ) ( 1 0 0 ) ( -0.3333333 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.3333333 ) ( 0 1 0 ) ( -0.3333334 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886752 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_6h(6/mmm) there are 12 classes the character table: E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00 E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00 A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00 E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] C2 2 180 deg rotation - cart. axis [0,0,1] 3C2' 4 12 11 180 deg rotation - cart. axis [1,0,0] 3C2'' 3 9 10 180 deg rotation - cart. axis [0,1,0] i 13 inversion 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] s_h 14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_d 16 24 23 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 15 21 22 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886752 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.6666667 0.3333334 0.0000000 ) number of k points= 100 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.6928203 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.8082904 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.9237604 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 1.0392305 0.0000000), wk = 0.0200000 k( 11) = ( 0.1000000 0.0577350 0.0000000), wk = 0.0200000 k( 12) = ( 0.1000000 0.1732051 0.0000000), wk = 0.0200000 k( 13) = ( 0.1000000 0.2886751 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.4041452 0.0000000), wk = 0.0200000 k( 15) = ( 0.1000000 0.5196152 0.0000000), wk = 0.0200000 k( 16) = ( 0.1000000 0.6350853 0.0000000), wk = 0.0200000 k( 17) = ( 0.1000000 0.7505553 0.0000000), wk = 0.0200000 k( 18) = ( 0.1000000 0.8660254 0.0000000), wk = 0.0200000 k( 19) = ( 0.1000000 0.9814955 0.0000000), wk = 0.0200000 k( 20) = ( 0.1000000 1.0969655 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.1154701 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2309401 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0200000 k( 24) = ( 0.2000000 0.4618802 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 0.5773503 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.6928203 0.0000000), wk = 0.0200000 k( 27) = ( 0.2000000 0.8082904 0.0000000), wk = 0.0200000 k( 28) = ( 0.2000000 0.9237604 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 1.0392305 0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 1.1547005 0.0000000), wk = 0.0200000 k( 31) = ( 0.3000000 0.1732051 0.0000000), wk = 0.0200000 k( 32) = ( 0.3000000 0.2886751 0.0000000), wk = 0.0200000 k( 33) = ( 0.3000000 0.4041452 0.0000000), wk = 0.0200000 k( 34) = ( 0.3000000 0.5196152 0.0000000), wk = 0.0200000 k( 35) = ( 0.3000000 0.6350853 0.0000000), wk = 0.0200000 k( 36) = ( 0.3000000 0.7505553 0.0000000), wk = 0.0200000 k( 37) = ( 0.3000000 0.8660254 0.0000000), wk = 0.0200000 k( 38) = ( 0.3000000 0.9814955 0.0000000), wk = 0.0200000 k( 39) = ( 0.3000000 1.0969655 0.0000000), wk = 0.0200000 k( 40) = ( 0.3000000 1.2124356 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.2309401 0.0000000), wk = 0.0200000 k( 42) = ( 0.4000000 0.3464102 0.0000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4618802 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 0.5773503 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 0.6928203 0.0000000), wk = 0.0200000 k( 46) = ( 0.4000000 0.8082904 0.0000000), wk = 0.0200000 k( 47) = ( 0.4000000 0.9237604 0.0000000), wk = 0.0200000 k( 48) = ( 0.4000000 1.0392305 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 1.1547005 0.0000000), wk = 0.0200000 k( 50) = ( 0.4000000 1.2701706 0.0000000), wk = 0.0200000 k( 51) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0200000 k( 52) = ( 0.5000000 0.4041452 0.0000000), wk = 0.0200000 k( 53) = ( 0.5000000 0.5196152 0.0000000), wk = 0.0200000 k( 54) = ( 0.5000000 0.6350853 0.0000000), wk = 0.0200000 k( 55) = ( 0.5000000 0.7505553 0.0000000), wk = 0.0200000 k( 56) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0200000 k( 57) = ( 0.5000000 0.9814955 0.0000000), wk = 0.0200000 k( 58) = ( 0.5000000 1.0969655 0.0000000), wk = 0.0200000 k( 59) = ( 0.5000000 1.2124356 0.0000000), wk = 0.0200000 k( 60) = ( 0.5000000 1.3279056 0.0000000), wk = 0.0200000 k( 61) = ( 0.6000000 0.3464102 0.0000000), wk = 0.0200000 k( 62) = ( 0.6000000 0.4618802 0.0000000), wk = 0.0200000 k( 63) = ( 0.6000000 0.5773503 0.0000000), wk = 0.0200000 k( 64) = ( 0.6000000 0.6928203 0.0000000), wk = 0.0200000 k( 65) = ( 0.6000000 0.8082904 0.0000000), wk = 0.0200000 k( 66) = ( 0.6000000 0.9237604 0.0000000), wk = 0.0200000 k( 67) = ( 0.6000000 1.0392305 0.0000000), wk = 0.0200000 k( 68) = ( 0.6000000 1.1547005 0.0000000), wk = 0.0200000 k( 69) = ( 0.6000000 1.2701706 0.0000000), wk = 0.0200000 k( 70) = ( 0.6000000 1.3856406 0.0000000), wk = 0.0200000 k( 71) = ( 0.7000000 0.4041452 0.0000000), wk = 0.0200000 k( 72) = ( 0.7000000 0.5196152 0.0000000), wk = 0.0200000 k( 73) = ( 0.7000000 0.6350853 0.0000000), wk = 0.0200000 k( 74) = ( 0.7000000 0.7505553 0.0000000), wk = 0.0200000 k( 75) = ( 0.7000000 0.8660254 0.0000000), wk = 0.0200000 k( 76) = ( 0.7000000 0.9814955 0.0000000), wk = 0.0200000 k( 77) = ( 0.7000000 1.0969655 0.0000000), wk = 0.0200000 k( 78) = ( 0.7000000 1.2124356 0.0000000), wk = 0.0200000 k( 79) = ( 0.7000000 1.3279056 0.0000000), wk = 0.0200000 k( 80) = ( 0.7000000 1.4433757 0.0000000), wk = 0.0200000 k( 81) = ( 0.8000000 0.4618802 0.0000000), wk = 0.0200000 k( 82) = ( 0.8000000 0.5773503 0.0000000), wk = 0.0200000 k( 83) = ( 0.8000000 0.6928203 0.0000000), wk = 0.0200000 k( 84) = ( 0.8000000 0.8082904 0.0000000), wk = 0.0200000 k( 85) = ( 0.8000000 0.9237604 0.0000000), wk = 0.0200000 k( 86) = ( 0.8000000 1.0392305 0.0000000), wk = 0.0200000 k( 87) = ( 0.8000000 1.1547005 0.0000000), wk = 0.0200000 k( 88) = ( 0.8000000 1.2701706 0.0000000), wk = 0.0200000 k( 89) = ( 0.8000000 1.3856406 0.0000000), wk = 0.0200000 k( 90) = ( 0.8000000 1.5011107 0.0000000), wk = 0.0200000 k( 91) = ( 0.9000000 0.5196152 0.0000000), wk = 0.0200000 k( 92) = ( 0.9000000 0.6350853 0.0000000), wk = 0.0200000 k( 93) = ( 0.9000000 0.7505553 0.0000000), wk = 0.0200000 k( 94) = ( 0.9000000 0.8660254 0.0000000), wk = 0.0200000 k( 95) = ( 0.9000000 0.9814955 0.0000000), wk = 0.0200000 k( 96) = ( 0.9000000 1.0969655 0.0000000), wk = 0.0200000 k( 97) = ( 0.9000000 1.2124356 0.0000000), wk = 0.0200000 k( 98) = ( 0.9000000 1.3279056 0.0000000), wk = 0.0200000 k( 99) = ( 0.9000000 1.4433757 0.0000000), wk = 0.0200000 k( 100) = ( 0.9000000 1.5588457 0.0000000), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.7000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.9000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0200000 k( 16) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.1000000 0.6000000 0.0000000), wk = 0.0200000 k( 18) = ( 0.1000000 0.7000000 0.0000000), wk = 0.0200000 k( 19) = ( 0.1000000 0.8000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.1000000 0.9000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 24) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.2000000 0.6000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.2000000 0.7000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 0.8000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.9000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.3000000 -0.0000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.3000000 0.1000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.3000000 0.2000000 0.0000000), wk = 0.0200000 k( 34) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.3000000 0.4000000 0.0000000), wk = 0.0200000 k( 36) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.3000000 0.6000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.3000000 0.7000000 0.0000000), wk = 0.0200000 k( 39) = ( 0.3000000 0.8000000 0.0000000), wk = 0.0200000 k( 40) = ( 0.3000000 0.9000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 42) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 46) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0200000 k( 47) = ( 0.4000000 0.6000000 0.0000000), wk = 0.0200000 k( 48) = ( 0.4000000 0.7000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 0.8000000 0.0000000), wk = 0.0200000 k( 50) = ( 0.4000000 0.9000000 0.0000000), wk = 0.0200000 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0200000 k( 52) = ( 0.5000000 0.1000000 0.0000000), wk = 0.0200000 k( 53) = ( 0.5000000 0.2000000 0.0000000), wk = 0.0200000 k( 54) = ( 0.5000000 0.3000000 0.0000000), wk = 0.0200000 k( 55) = ( 0.5000000 0.4000000 0.0000000), wk = 0.0200000 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0200000 k( 57) = ( 0.5000000 0.6000000 0.0000000), wk = 0.0200000 k( 58) = ( 0.5000000 0.7000000 0.0000000), wk = 0.0200000 k( 59) = ( 0.5000000 0.8000000 0.0000000), wk = 0.0200000 k( 60) = ( 0.5000000 0.9000000 0.0000000), wk = 0.0200000 k( 61) = ( 0.6000000 -0.0000000 0.0000000), wk = 0.0200000 k( 62) = ( 0.6000000 0.1000000 0.0000000), wk = 0.0200000 k( 63) = ( 0.6000000 0.2000000 0.0000000), wk = 0.0200000 k( 64) = ( 0.6000000 0.3000000 0.0000000), wk = 0.0200000 k( 65) = ( 0.6000000 0.4000000 0.0000000), wk = 0.0200000 k( 66) = ( 0.6000000 0.5000000 0.0000000), wk = 0.0200000 k( 67) = ( 0.6000000 0.6000000 0.0000000), wk = 0.0200000 k( 68) = ( 0.6000000 0.7000000 0.0000000), wk = 0.0200000 k( 69) = ( 0.6000000 0.8000000 0.0000000), wk = 0.0200000 k( 70) = ( 0.6000000 0.9000000 0.0000000), wk = 0.0200000 k( 71) = ( 0.7000000 -0.0000000 0.0000000), wk = 0.0200000 k( 72) = ( 0.7000000 0.1000000 0.0000000), wk = 0.0200000 k( 73) = ( 0.7000000 0.2000000 0.0000000), wk = 0.0200000 k( 74) = ( 0.7000000 0.3000000 0.0000000), wk = 0.0200000 k( 75) = ( 0.7000000 0.4000000 0.0000000), wk = 0.0200000 k( 76) = ( 0.7000000 0.5000000 0.0000000), wk = 0.0200000 k( 77) = ( 0.7000000 0.6000000 0.0000000), wk = 0.0200000 k( 78) = ( 0.7000000 0.7000000 0.0000000), wk = 0.0200000 k( 79) = ( 0.7000000 0.8000000 0.0000000), wk = 0.0200000 k( 80) = ( 0.7000000 0.9000000 0.0000000), wk = 0.0200000 k( 81) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0200000 k( 82) = ( 0.8000000 0.1000000 0.0000000), wk = 0.0200000 k( 83) = ( 0.8000000 0.2000000 0.0000000), wk = 0.0200000 k( 84) = ( 0.8000000 0.3000000 0.0000000), wk = 0.0200000 k( 85) = ( 0.8000000 0.4000000 0.0000000), wk = 0.0200000 k( 86) = ( 0.8000000 0.5000000 0.0000000), wk = 0.0200000 k( 87) = ( 0.8000000 0.6000000 0.0000000), wk = 0.0200000 k( 88) = ( 0.8000000 0.7000000 0.0000000), wk = 0.0200000 k( 89) = ( 0.8000000 0.8000000 0.0000000), wk = 0.0200000 k( 90) = ( 0.8000000 0.9000000 0.0000000), wk = 0.0200000 k( 91) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0200000 k( 92) = ( 0.9000000 0.1000000 0.0000000), wk = 0.0200000 k( 93) = ( 0.9000000 0.2000000 0.0000000), wk = 0.0200000 k( 94) = ( 0.9000000 0.3000000 0.0000000), wk = 0.0200000 k( 95) = ( 0.9000000 0.4000000 0.0000000), wk = 0.0200000 k( 96) = ( 0.9000000 0.5000000 0.0000000), wk = 0.0200000 k( 97) = ( 0.9000000 0.6000000 0.0000000), wk = 0.0200000 k( 98) = ( 0.9000000 0.7000000 0.0000000), wk = 0.0200000 k( 99) = ( 0.9000000 0.8000000 0.0000000), wk = 0.0200000 k( 100) = ( 0.9000000 0.9000000 0.0000000), wk = 0.0200000 Dense grid: 24905 G-vectors FFT dimensions: ( 24, 24, 125) Smooth grid: 13597 G-vectors FFT dimensions: ( 18, 18, 108) Dynamical RAM for wfc: 0.10 MB Dynamical RAM for wfc (w. buffer): 2.68 MB Dynamical RAM for str. fact: 0.06 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.07 MB Dynamical RAM for qrad: 0.24 MB Dynamical RAM for rho,v,vnew: 0.47 MB Dynamical RAM for G-vectors: 0.25 MB Dynamical RAM for h,s,v(r/c): 0.42 MB Dynamical RAM for : 0.01 MB Dynamical RAM for psi: 0.41 MB Dynamical RAM for hpsi: 0.41 MB Dynamical RAM for spsi: 0.41 MB Dynamical RAM for wfcinit/wfcrot: 0.22 MB Dynamical RAM for addusdens: 0.76 MB Estimated static dynamical RAM per process > 4.36 MB Estimated max dynamical RAM per process > 6.02 MB Estimated total dynamical RAM > 144.47 MB The potential is recalculated from file : ./work/c.save/charge-density negative rho (up, down): 1.843E-04 0.000E+00 Starting wfcs are 8 randomized atomic wfcs + 16 random wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.7 secs Computing kpt #: 2 total cpu time spent up to now is 0.9 secs Computing kpt #: 3 total cpu time spent up to now is 1.0 secs Computing kpt #: 4 total cpu time spent up to now is 1.2 secs Computing kpt #: 5 total cpu time spent up to now is 1.3 secs Computing kpt #: 6 total cpu time spent up to now is 1.5 secs Computing kpt #: 7 total cpu time spent up to now is 1.7 secs Computing kpt #: 8 total cpu time spent up to now is 1.8 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.1 secs Computing kpt #: 11 total cpu time spent up to now is 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.6 secs Computing kpt #: 14 total cpu time spent up to now is 2.7 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.2 secs Computing kpt #: 18 total cpu time spent up to now is 3.3 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.9 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs ethr = 1.25E-10, avg # of iterations = 18.8 total cpu time spent up to now is 4.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -22.8142 -10.6727 -0.0138 -0.0138 2.8172 3.9902 4.5329 7.7283 9.0193 14.0906 15.4247 15.4247 15.7309 22.6076 23.0595 24.7298 31.8924 33.1359 34.3529 36.7847 41.3244 41.3244 43.7850 45.6664 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.1155 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.2309 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7286 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.3464 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4104 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.4619 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.5774 0.0000 ( 1688 PWs) bands (ev): -15.8799 -13.9156 -5.9343 -1.7367 3.8075 14.8384 14.8761 16.2278 16.3086 16.6040 16.7594 17.1957 19.6818 19.8982 20.9831 21.0010 24.3779 26.1647 27.3967 27.3972 29.5458 31.0099 34.6705 35.7399 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.6928 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.8083 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4104 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.9238 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7286 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 1.0392 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.0577 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.1732 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.2887 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.4041 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.5196 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.6351 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.7506 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.8660 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 0.9815 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1000 1.0970 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.1155 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7287 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.2309 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.3464 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.4619 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.5774 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.6928 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.8083 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.9238 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 1.0392 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7286 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 1.1547 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.1732 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4105 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.2887 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.4041 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.5196 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.6351 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.7506 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.8660 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 0.9815 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4104 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 1.0970 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.3000 1.2124 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.2309 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.3464 0.0000 ( 1693 PWs) bands (ev): -16.4124 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.4619 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.5774 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.6928 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.8083 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 0.9238 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 1.0392 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 1.1547 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.4000 1.2702 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.2887 0.0000 ( 1688 PWs) bands (ev): -15.8799 -13.9156 -5.9343 -1.7367 3.8075 14.8384 14.8761 16.2278 16.3086 16.6040 16.7594 17.1957 19.6818 19.8982 20.9831 21.0010 24.3779 26.1647 27.3967 27.3972 29.5458 31.0099 34.6705 35.7399 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.4041 0.0000 ( 1693 PWs) bands (ev): -16.4124 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.5196 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.6351 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.7506 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.8660 0.0000 ( 1688 PWs) bands (ev): -15.8799 -13.9156 -5.9343 -1.7367 3.8075 14.8384 14.8761 16.2278 16.3086 16.6040 16.7594 17.1957 19.6818 19.8982 20.9831 21.0010 24.3779 26.1647 27.3967 27.3972 29.5458 31.0099 34.6705 35.7399 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 0.9815 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 1.0970 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 1.2124 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.5000 1.3279 0.0000 ( 1693 PWs) bands (ev): -16.4124 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.3464 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.4619 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.5774 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.6928 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.8083 0.0000 ( 1692 PWs) bands (ev): -17.8188 -11.4904 -5.5471 -3.8169 6.6019 10.5549 11.9050 12.3409 15.5427 16.3295 17.4071 20.0401 21.2825 21.7150 22.0936 23.3617 24.6506 26.0554 27.6266 30.8483 31.4974 32.0288 32.1476 33.4747 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 0.9238 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 1.0392 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 1.1547 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 1.2702 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.6000 1.3856 0.0000 ( 1693 PWs) bands (ev): -16.4124 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.4041 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4105 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.5196 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.6351 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.7506 0.0000 ( 1675 PWs) bands (ev): -19.9495 -7.9661 -6.6698 -4.4255 7.1774 8.3789 8.9237 11.4104 12.3848 13.2560 16.8159 18.3788 20.2316 25.7543 25.7720 27.3548 27.6287 28.3488 29.0713 29.9701 31.6123 32.9549 33.1496 36.2581 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.8660 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 0.9815 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 1.0970 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 1.2124 0.0000 ( 1696 PWs) bands (ev): -14.7286 -11.7526 -11.1694 0.3494 3.7505 14.1701 15.7773 17.6942 17.6974 20.0104 20.0212 21.1574 21.8006 22.1416 22.3770 22.4431 22.9580 25.2569 25.7787 25.8483 26.4005 27.9020 28.1338 29.0913 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 1.3279 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.7000 1.4434 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 0.4619 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7287 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 0.5774 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 0.6928 0.0000 ( 1685 PWs) bands (ev): -21.5284 -8.8679 -4.3370 -2.7286 4.7550 5.9564 6.4815 9.6728 10.8944 15.9188 16.1259 16.9809 18.0646 21.5714 24.3377 26.7789 30.3131 31.4033 35.2638 35.3033 35.3599 36.8360 36.9266 37.8998 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 0.8083 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 0.9238 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 1.0392 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 1.1547 0.0000 ( 1702 PWs) bands (ev): -14.9749 -13.2362 -8.9643 -0.3513 3.8071 15.5871 16.2102 16.3080 17.7087 18.1813 18.1918 18.7836 20.6767 21.3726 22.2518 22.3178 22.5522 27.0884 27.5450 27.6218 28.3007 28.4190 28.7636 29.0924 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 1.2702 0.0000 ( 1690 PWs) bands (ev): -16.9187 -10.8729 -8.6245 -2.5401 6.4201 12.0071 13.1472 13.8157 16.2005 18.0682 18.6797 20.4030 21.3532 23.1780 23.4307 24.1871 24.6549 26.5506 27.1221 27.6151 28.5870 29.1320 30.6967 31.6475 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 1.3856 0.0000 ( 1672 PWs) bands (ev): -19.0185 -7.6765 -7.5837 -5.3709 8.6393 9.8534 10.3174 10.3986 13.4693 14.7423 19.0231 19.4573 21.6742 22.2018 24.2430 28.6751 28.7626 28.7937 29.4557 30.1978 30.2440 30.4987 30.6300 32.9880 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.8000 1.5011 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 0.5196 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 0.6351 0.0000 ( 1703 PWs) bands (ev): -22.4910 -10.2186 -1.2920 -0.9077 3.3002 4.4825 5.0182 8.2162 9.4818 14.5671 15.4744 16.5748 17.1867 21.2373 23.0548 25.2801 31.6804 33.2957 35.4943 37.1827 37.7276 38.6037 43.2429 43.5457 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 0.7506 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 0.8660 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 0.9815 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 1.0970 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 1.2124 0.0000 ( 1693 PWs) bands (ev): -16.4125 -12.8648 -6.7265 -2.0892 4.7425 12.9597 14.2785 14.7853 17.6883 17.7162 18.0974 18.9477 19.2109 19.6590 21.3683 23.4049 23.7184 25.5845 25.6169 29.6937 29.7875 32.7165 33.0480 33.9888 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 1.3279 0.0000 ( 1685 PWs) bands (ev): -18.7142 -9.6427 -5.9921 -4.9716 8.8704 9.1164 10.4607 10.8825 14.0507 15.1774 18.1177 19.8885 22.0218 23.0291 23.1816 25.4014 25.8152 28.3821 28.7895 30.0547 30.6205 30.9877 33.6619 34.3178 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 1.4434 0.0000 ( 1685 PWs) bands (ev): -20.5767 -7.5366 -6.1194 -4.5938 6.2141 7.4247 7.9506 11.1115 12.3342 13.9016 17.3593 17.3749 19.4634 23.7964 24.7820 27.8314 28.1756 29.2452 32.1193 32.3945 34.0931 35.4040 36.1572 36.4384 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.9000 1.5588 0.0000 ( 1695 PWs) bands (ev): -21.8481 -9.3159 -3.0669 -2.6258 4.2719 5.4659 5.9946 9.1895 10.4265 15.5116 16.1766 17.7237 18.3175 19.8137 23.8809 26.3019 31.2123 31.2363 35.3421 37.0081 37.5075 38.1408 39.5726 39.8656 occupation numbers 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 0.4640 ev Writing output data file c.save/ init_run : 0.09s CPU 0.15s WALL ( 1 calls) electrons : 3.84s CPU 3.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 25 calls) wfcinit:wfcr : 0.18s CPU 0.21s WALL ( 25 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) hinit0 : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 3.84s CPU 3.93s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 25 calls) cegterg : 3.22s CPU 3.26s WALL ( 28 calls) Called by sum_band: Called by *egterg: h_psi : 1.99s CPU 2.03s WALL ( 505 calls) s_psi : 0.03s CPU 0.02s WALL ( 505 calls) g_psi : 0.01s CPU 0.01s WALL ( 452 calls) cdiaghg : 0.87s CPU 0.91s WALL ( 477 calls) cegterg:over : 0.21s CPU 0.20s WALL ( 452 calls) cegterg:upda : 0.11s CPU 0.12s WALL ( 452 calls) cegterg:last : 0.10s CPU 0.10s WALL ( 99 calls) Called by h_psi: h_psi:pot : 1.98s CPU 2.02s WALL ( 505 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 505 calls) vloc_psi : 1.91s CPU 1.95s WALL ( 505 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 505 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 505 calls) fft : 0.00s CPU 0.03s WALL ( 13 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 1.82s CPU 1.84s WALL ( 14422 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatt_xy : 0.17s CPU 0.19s WALL ( 14436 calls) fft_scatt_yz : 0.30s CPU 0.32s WALL ( 14436 calls) PWSCF : 4.18s CPU 4.77s WALL This run was terminated on: 16:39:43 17Sep2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=