Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:10 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 19 9 3 465 171 29 Max 20 10 4 469 184 33 Sum 913 475 151 22381 8541 1509 bravais-lattice index = 14 lattice parameter (alat) = 5.4160 a.u. unit-cell volume = 139.7403 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 5.415955 celldm(2)= 1.000000 celldm(3)= 1.015701 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 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 1.015701 ) 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 0.984541 ) PseudoPot. # 1 for Tc read from file: /home/autes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Tc 15.00 98.00000 Tc( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009183 k( 2) = ( 0.0000000 0.0000000 0.1093935), wk = 0.0018365 k( 3) = ( 0.0000000 0.0000000 0.2187870), wk = 0.0018365 k( 4) = ( 0.0000000 0.0000000 0.3281805), wk = 0.0018365 k( 5) = ( 0.0000000 0.0000000 0.4375740), wk = 0.0018365 k( 6) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0055096 k( 7) = ( 0.0000000 0.1049728 0.1093935), wk = 0.0110193 k( 8) = ( 0.0000000 0.1049728 0.2187870), wk = 0.0110193 k( 9) = ( 0.0000000 0.1049728 0.3281805), wk = 0.0110193 k( 10) = ( 0.0000000 0.1049728 0.4375740), wk = 0.0110193 k( 11) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0055096 k( 12) = ( 0.0000000 0.2099456 0.1093935), wk = 0.0110193 k( 13) = ( 0.0000000 0.2099456 0.2187870), wk = 0.0110193 k( 14) = ( 0.0000000 0.2099456 0.3281805), wk = 0.0110193 k( 15) = ( 0.0000000 0.2099456 0.4375740), wk = 0.0110193 k( 16) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0055096 k( 17) = ( 0.0000000 0.3149183 0.1093935), wk = 0.0110193 k( 18) = ( 0.0000000 0.3149183 0.2187870), wk = 0.0110193 k( 19) = ( 0.0000000 0.3149183 0.3281805), wk = 0.0110193 k( 20) = ( 0.0000000 0.3149183 0.4375740), wk = 0.0110193 k( 21) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0055096 k( 22) = ( 0.0000000 0.4198911 0.1093935), wk = 0.0110193 k( 23) = ( 0.0000000 0.4198911 0.2187870), wk = 0.0110193 k( 24) = ( 0.0000000 0.4198911 0.3281805), wk = 0.0110193 k( 25) = ( 0.0000000 0.4198911 0.4375740), wk = 0.0110193 k( 26) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0055096 k( 27) = ( 0.0000000 0.5248639 0.1093935), wk = 0.0110193 k( 28) = ( 0.0000000 0.5248639 0.2187870), wk = 0.0110193 k( 29) = ( 0.0000000 0.5248639 0.3281805), wk = 0.0110193 k( 30) = ( 0.0000000 0.5248639 0.4375740), wk = 0.0110193 k( 31) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0055096 k( 32) = ( 0.0909091 0.1574592 0.1093935), wk = 0.0110193 k( 33) = ( 0.0909091 0.1574592 0.2187870), wk = 0.0110193 k( 34) = ( 0.0909091 0.1574592 0.3281805), wk = 0.0110193 k( 35) = ( 0.0909091 0.1574592 0.4375740), wk = 0.0110193 k( 36) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0110193 k( 37) = ( 0.0909091 0.2624319 0.1093935), wk = 0.0220386 k( 38) = ( 0.0909091 0.2624319 0.2187870), wk = 0.0220386 k( 39) = ( 0.0909091 0.2624319 0.3281805), wk = 0.0220386 k( 40) = ( 0.0909091 0.2624319 0.4375740), wk = 0.0220386 k( 41) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0110193 k( 42) = ( 0.0909091 0.3674047 0.1093935), wk = 0.0220386 k( 43) = ( 0.0909091 0.3674047 0.2187870), wk = 0.0220386 k( 44) = ( 0.0909091 0.3674047 0.3281805), wk = 0.0220386 k( 45) = ( 0.0909091 0.3674047 0.4375740), wk = 0.0220386 k( 46) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0110193 k( 47) = ( 0.0909091 0.4723775 0.1093935), wk = 0.0220386 k( 48) = ( 0.0909091 0.4723775 0.2187870), wk = 0.0220386 k( 49) = ( 0.0909091 0.4723775 0.3281805), wk = 0.0220386 k( 50) = ( 0.0909091 0.4723775 0.4375740), wk = 0.0220386 k( 51) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0055096 k( 52) = ( 0.0909091 0.5773503 0.1093935), wk = 0.0110193 k( 53) = ( 0.0909091 0.5773503 0.2187870), wk = 0.0110193 k( 54) = ( 0.0909091 0.5773503 0.3281805), wk = 0.0110193 k( 55) = ( 0.0909091 0.5773503 0.4375740), wk = 0.0110193 k( 56) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0055096 k( 57) = ( 0.1818182 0.3149183 0.1093935), wk = 0.0110193 k( 58) = ( 0.1818182 0.3149183 0.2187870), wk = 0.0110193 k( 59) = ( 0.1818182 0.3149183 0.3281805), wk = 0.0110193 k( 60) = ( 0.1818182 0.3149183 0.4375740), wk = 0.0110193 k( 61) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0110193 k( 62) = ( 0.1818182 0.4198911 0.1093935), wk = 0.0220386 k( 63) = ( 0.1818182 0.4198911 0.2187870), wk = 0.0220386 k( 64) = ( 0.1818182 0.4198911 0.3281805), wk = 0.0220386 k( 65) = ( 0.1818182 0.4198911 0.4375740), wk = 0.0220386 k( 66) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0110193 k( 67) = ( 0.1818182 0.5248639 0.1093935), wk = 0.0220386 k( 68) = ( 0.1818182 0.5248639 0.2187870), wk = 0.0220386 k( 69) = ( 0.1818182 0.5248639 0.3281805), wk = 0.0220386 k( 70) = ( 0.1818182 0.5248639 0.4375740), wk = 0.0220386 k( 71) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0055096 k( 72) = ( 0.2727273 0.4723775 0.1093935), wk = 0.0110193 k( 73) = ( 0.2727273 0.4723775 0.2187870), wk = 0.0110193 k( 74) = ( 0.2727273 0.4723775 0.3281805), wk = 0.0110193 k( 75) = ( 0.2727273 0.4723775 0.4375740), wk = 0.0110193 k( 76) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0055096 k( 77) = ( 0.2727273 0.5773503 0.1093935), wk = 0.0110193 k( 78) = ( 0.2727273 0.5773503 0.2187870), wk = 0.0110193 k( 79) = ( 0.2727273 0.5773503 0.3281805), wk = 0.0110193 k( 80) = ( 0.2727273 0.5773503 0.4375740), wk = 0.0110193 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009183 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0018365 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0018365 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0018365 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0018365 k( 6) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0055096 k( 7) = ( 0.0000000 0.0909091 0.1111111), wk = 0.0110193 k( 8) = ( 0.0000000 0.0909091 0.2222222), wk = 0.0110193 k( 9) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0110193 k( 10) = ( 0.0000000 0.0909091 0.4444444), wk = 0.0110193 k( 11) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0055096 k( 12) = ( 0.0000000 0.1818182 0.1111111), wk = 0.0110193 k( 13) = ( 0.0000000 0.1818182 0.2222222), wk = 0.0110193 k( 14) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0110193 k( 15) = ( 0.0000000 0.1818182 0.4444444), wk = 0.0110193 k( 16) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0055096 k( 17) = ( 0.0000000 0.2727273 0.1111111), wk = 0.0110193 k( 18) = ( 0.0000000 0.2727273 0.2222222), wk = 0.0110193 k( 19) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0110193 k( 20) = ( 0.0000000 0.2727273 0.4444444), wk = 0.0110193 k( 21) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0055096 k( 22) = ( 0.0000000 0.3636364 0.1111111), wk = 0.0110193 k( 23) = ( 0.0000000 0.3636364 0.2222222), wk = 0.0110193 k( 24) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0110193 k( 25) = ( 0.0000000 0.3636364 0.4444444), wk = 0.0110193 k( 26) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0055096 k( 27) = ( 0.0000000 0.4545455 0.1111111), wk = 0.0110193 k( 28) = ( 0.0000000 0.4545455 0.2222222), wk = 0.0110193 k( 29) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0110193 k( 30) = ( 0.0000000 0.4545455 0.4444444), wk = 0.0110193 k( 31) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0055096 k( 32) = ( 0.0909091 0.0909091 0.1111111), wk = 0.0110193 k( 33) = ( 0.0909091 0.0909091 0.2222222), wk = 0.0110193 k( 34) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0110193 k( 35) = ( 0.0909091 0.0909091 0.4444444), wk = 0.0110193 k( 36) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0110193 k( 37) = ( 0.0909091 0.1818182 0.1111111), wk = 0.0220386 k( 38) = ( 0.0909091 0.1818182 0.2222222), wk = 0.0220386 k( 39) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0220386 k( 40) = ( 0.0909091 0.1818182 0.4444444), wk = 0.0220386 k( 41) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0110193 k( 42) = ( 0.0909091 0.2727273 0.1111111), wk = 0.0220386 k( 43) = ( 0.0909091 0.2727273 0.2222222), wk = 0.0220386 k( 44) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0220386 k( 45) = ( 0.0909091 0.2727273 0.4444444), wk = 0.0220386 k( 46) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0110193 k( 47) = ( 0.0909091 0.3636364 0.1111111), wk = 0.0220386 k( 48) = ( 0.0909091 0.3636364 0.2222222), wk = 0.0220386 k( 49) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0220386 k( 50) = ( 0.0909091 0.3636364 0.4444444), wk = 0.0220386 k( 51) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0055096 k( 52) = ( 0.0909091 0.4545455 0.1111111), wk = 0.0110193 k( 53) = ( 0.0909091 0.4545455 0.2222222), wk = 0.0110193 k( 54) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0110193 k( 55) = ( 0.0909091 0.4545455 0.4444444), wk = 0.0110193 k( 56) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0055096 k( 57) = ( 0.1818182 0.1818182 0.1111111), wk = 0.0110193 k( 58) = ( 0.1818182 0.1818182 0.2222222), wk = 0.0110193 k( 59) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0110193 k( 60) = ( 0.1818182 0.1818182 0.4444444), wk = 0.0110193 k( 61) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0110193 k( 62) = ( 0.1818182 0.2727273 0.1111111), wk = 0.0220386 k( 63) = ( 0.1818182 0.2727273 0.2222222), wk = 0.0220386 k( 64) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0220386 k( 65) = ( 0.1818182 0.2727273 0.4444444), wk = 0.0220386 k( 66) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0110193 k( 67) = ( 0.1818182 0.3636364 0.1111111), wk = 0.0220386 k( 68) = ( 0.1818182 0.3636364 0.2222222), wk = 0.0220386 k( 69) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0220386 k( 70) = ( 0.1818182 0.3636364 0.4444444), wk = 0.0220386 k( 71) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0055096 k( 72) = ( 0.2727273 0.2727273 0.1111111), wk = 0.0110193 k( 73) = ( 0.2727273 0.2727273 0.2222222), wk = 0.0110193 k( 74) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0110193 k( 75) = ( 0.2727273 0.2727273 0.4444444), wk = 0.0110193 k( 76) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0055096 k( 77) = ( 0.2727273 0.3636364 0.1111111), wk = 0.0110193 k( 78) = ( 0.2727273 0.3636364 0.2222222), wk = 0.0110193 k( 79) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0110193 k( 80) = ( 0.2727273 0.3636364 0.4444444), wk = 0.0110193 Dense grid: 22381 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8541 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 44, 26) NL pseudopotentials 0.02 Mb ( 22, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 469) G-vector shells 0.00 Mb ( 244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 44, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99908, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 62.8 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -170.38855580 Ry Harris-Foulkes estimate = -170.48538407 Ry estimated scf accuracy < 0.22819847 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 1.9 total cpu time spent up to now is 74.0 secs total energy = -170.43531025 Ry Harris-Foulkes estimate = -170.43759065 Ry estimated scf accuracy < 0.01006748 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 77.5 secs total energy = -170.43643417 Ry Harris-Foulkes estimate = -170.43667315 Ry estimated scf accuracy < 0.00277489 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 80.9 secs total energy = -170.43672445 Ry Harris-Foulkes estimate = -170.43669818 Ry estimated scf accuracy < 0.00012888 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 2.1 total cpu time spent up to now is 84.5 secs total energy = -170.43679344 Ry Harris-Foulkes estimate = -170.43674262 Ry estimated scf accuracy < 0.00006069 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 2.6 total cpu time spent up to now is 88.6 secs total energy = -170.43651504 Ry Harris-Foulkes estimate = -170.43684411 Ry estimated scf accuracy < 0.00004146 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 93.2 secs total energy = -170.43500275 Ry Harris-Foulkes estimate = -170.43664497 Ry estimated scf accuracy < 0.00004848 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 98.2 secs total energy = -170.42644253 Ry Harris-Foulkes estimate = -170.43569282 Ry estimated scf accuracy < 0.00004537 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 4.0 total cpu time spent up to now is 104.7 secs total energy = -170.41654670 Ry Harris-Foulkes estimate = -170.43572714 Ry estimated scf accuracy < 0.00124073 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 4.0 total cpu time spent up to now is 111.0 secs total energy = -170.43592885 Ry Harris-Foulkes estimate = -170.43520283 Ry estimated scf accuracy < 0.00003099 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 115.6 secs total energy = -170.43669114 Ry Harris-Foulkes estimate = -170.43602230 Ry estimated scf accuracy < 0.00005750 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 1.1 total cpu time spent up to now is 118.4 secs total energy = -170.43696474 Ry Harris-Foulkes estimate = -170.43669221 Ry estimated scf accuracy < 0.00006031 Ry iteration # 13 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.7 total cpu time spent up to now is 122.6 secs total energy = -170.43697891 Ry Harris-Foulkes estimate = -170.43699701 Ry estimated scf accuracy < 0.00008630 Ry iteration # 14 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.9 total cpu time spent up to now is 126.9 secs total energy = -170.43699263 Ry Harris-Foulkes estimate = -170.43702107 Ry estimated scf accuracy < 0.00006667 Ry iteration # 15 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs total energy = -170.43712911 Ry Harris-Foulkes estimate = -170.43699429 Ry estimated scf accuracy < 0.00006383 Ry iteration # 16 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 134.7 secs total energy = -170.43740961 Ry Harris-Foulkes estimate = -170.43720777 Ry estimated scf accuracy < 0.00010151 Ry iteration # 17 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 139.3 secs total energy = -170.43469354 Ry Harris-Foulkes estimate = -170.43751100 Ry estimated scf accuracy < 0.00017218 Ry iteration # 18 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 144.4 secs total energy = -170.43594578 Ry Harris-Foulkes estimate = -170.43604128 Ry estimated scf accuracy < 0.00003436 Ry iteration # 19 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 148.8 secs total energy = -170.43623507 Ry Harris-Foulkes estimate = -170.43599065 Ry estimated scf accuracy < 0.00002785 Ry iteration # 20 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 151.6 secs total energy = -170.43627544 Ry Harris-Foulkes estimate = -170.43623532 Ry estimated scf accuracy < 0.00002621 Ry iteration # 21 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 155.3 secs total energy = -170.43632856 Ry Harris-Foulkes estimate = -170.43628256 Ry estimated scf accuracy < 0.00002354 Ry iteration # 22 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 159.0 secs total energy = -170.43642299 Ry Harris-Foulkes estimate = -170.43633199 Ry estimated scf accuracy < 0.00002175 Ry iteration # 23 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 162.1 secs total energy = -170.43631223 Ry Harris-Foulkes estimate = -170.43642310 Ry estimated scf accuracy < 0.00002108 Ry iteration # 24 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.7 total cpu time spent up to now is 166.4 secs total energy = -170.43645133 Ry Harris-Foulkes estimate = -170.43633355 Ry estimated scf accuracy < 0.00001827 Ry iteration # 25 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 total cpu time spent up to now is 170.3 secs total energy = -170.41009871 Ry Harris-Foulkes estimate = -170.43645703 Ry estimated scf accuracy < 0.00001901 Ry iteration # 26 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 179.7 secs total energy = -170.42827988 Ry Harris-Foulkes estimate = -170.44450069 Ry estimated scf accuracy < 0.00739473 Ry iteration # 27 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 186.2 secs total energy = -170.42504697 Ry Harris-Foulkes estimate = -170.43844708 Ry estimated scf accuracy < 0.00073741 Ry iteration # 28 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 192.5 secs total energy = -170.43538469 Ry Harris-Foulkes estimate = -170.43328670 Ry estimated scf accuracy < 0.00000762 Ry iteration # 29 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.5 total cpu time spent up to now is 198.0 secs total energy = -170.43621396 Ry Harris-Foulkes estimate = -170.43595355 Ry estimated scf accuracy < 0.00000092 Ry iteration # 30 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 202.6 secs total energy = -170.43630230 Ry Harris-Foulkes estimate = -170.43622910 Ry estimated scf accuracy < 0.00000284 Ry iteration # 31 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 206.4 secs total energy = -170.43621616 Ry Harris-Foulkes estimate = -170.43630263 Ry estimated scf accuracy < 0.00000299 Ry iteration # 32 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 3.1 total cpu time spent up to now is 211.2 secs total energy = -170.43629068 Ry Harris-Foulkes estimate = -170.43626386 Ry estimated scf accuracy < 0.00000065 Ry iteration # 33 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 215.8 secs total energy = -170.43633229 Ry Harris-Foulkes estimate = -170.43629937 Ry estimated scf accuracy < 0.00000156 Ry iteration # 34 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 220.4 secs total energy = -170.43636269 Ry Harris-Foulkes estimate = -170.43633596 Ry estimated scf accuracy < 0.00000258 Ry iteration # 35 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 224.8 secs total energy = -170.43638060 Ry Harris-Foulkes estimate = -170.43636392 Ry estimated scf accuracy < 0.00000334 Ry iteration # 36 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.2 secs total energy = -170.43638664 Ry Harris-Foulkes estimate = -170.43638065 Ry estimated scf accuracy < 0.00000371 Ry iteration # 37 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 231.5 secs total energy = -170.43613290 Ry Harris-Foulkes estimate = -170.43638668 Ry estimated scf accuracy < 0.00000377 Ry iteration # 38 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 237.4 secs total energy = -170.43619839 Ry Harris-Foulkes estimate = -170.43631422 Ry estimated scf accuracy < 0.00000144 Ry iteration # 39 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 243.3 secs total energy = -170.43605927 Ry Harris-Foulkes estimate = -170.43637942 Ry estimated scf accuracy < 0.00000347 Ry iteration # 40 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 249.4 secs total energy = -170.43588125 Ry Harris-Foulkes estimate = -170.43632291 Ry estimated scf accuracy < 0.00000392 Ry iteration # 41 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 255.7 secs total energy = -170.43618754 Ry Harris-Foulkes estimate = -170.43635507 Ry estimated scf accuracy < 0.00000663 Ry iteration # 42 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 261.6 secs total energy = -170.43605352 Ry Harris-Foulkes estimate = -170.43635439 Ry estimated scf accuracy < 0.00000015 Ry iteration # 43 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.50E-10, avg # of iterations = 4.1 total cpu time spent up to now is 268.0 secs total energy = -170.43604598 Ry Harris-Foulkes estimate = -170.43632974 Ry estimated scf accuracy < 0.00001837 Ry iteration # 44 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.50E-10, avg # of iterations = 4.1 total cpu time spent up to now is 274.3 secs total energy = -170.43635768 Ry Harris-Foulkes estimate = -170.43635764 Ry estimated scf accuracy < 0.00000018 Ry iteration # 45 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.50E-10, avg # of iterations = 3.3 total cpu time spent up to now is 279.3 secs total energy = -170.43636599 Ry Harris-Foulkes estimate = -170.43636579 Ry estimated scf accuracy < 0.00000004 Ry iteration # 46 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 283.9 secs total energy = -170.43636411 Ry Harris-Foulkes estimate = -170.43636615 Ry estimated scf accuracy < 0.00000009 Ry iteration # 47 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 288.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1081 PWs) bands (ev): -47.9470 -47.9470 -21.7817 -21.7817 -18.8429 -18.8429 -18.8021 -18.8021 7.9787 7.9787 14.6491 14.6491 16.0814 16.0814 16.2480 16.2480 19.9573 19.9573 20.0937 20.0937 21.2414 21.2414 26.4569 26.4569 26.4641 26.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1094 ( 1081 PWs) bands (ev): -47.9428 -47.9428 -21.7941 -21.7941 -18.8775 -18.8775 -18.7975 -18.7975 8.2386 8.2386 14.6432 14.6432 16.1649 16.1912 16.3458 16.3458 19.6117 19.6117 19.7134 19.7643 21.0085 21.0085 26.5145 26.5492 26.5492 26.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2188 ( 1093 PWs) bands (ev): -47.9321 -47.9321 -21.8269 -21.8269 -18.9622 -18.9622 -18.7859 -18.7859 8.9709 8.9709 14.4587 14.4587 16.4148 16.4726 16.6134 16.6134 18.8681 18.8681 18.9274 19.0184 20.6682 20.6682 26.3975 26.4386 26.4386 26.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3282 ( 1076 PWs) bands (ev): -47.9198 -47.9198 -21.8666 -21.8666 -19.0529 -19.0529 -18.7726 -18.7726 10.0547 10.0547 13.7918 13.7918 16.7577 16.8542 16.9724 16.9724 18.1526 18.1526 18.1640 18.2883 20.7479 20.7479 25.9350 25.9533 25.9533 25.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4376 ( 1082 PWs) bands (ev): -47.9118 -47.9118 -21.8942 -21.8942 -19.1092 -19.1092 -18.7640 -18.7640 11.3393 11.3393 12.6634 12.6634 17.0976 17.2016 17.3178 17.3178 17.6538 17.6563 17.6563 17.7690 21.0882 21.0882 25.5189 25.5189 25.5328 25.5535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1081 PWs) bands (ev): -47.9403 -47.9403 -21.7985 -21.7985 -18.8580 -18.8580 -18.8295 -18.8295 8.1911 8.1911 14.7452 14.7452 15.9351 15.9351 16.3938 16.3938 18.9881 18.9881 19.9733 19.9733 22.4155 22.4155 25.9742 25.9742 26.1373 26.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1094 ( 1087 PWs) bands (ev): -47.9361 -47.9361 -21.8105 -21.8104 -18.8876 -18.8874 -18.8300 -18.8300 8.4450 8.4455 14.7474 14.7487 16.0170 16.0364 16.4780 16.4883 18.6848 18.7057 19.5942 19.6229 22.0968 22.0995 26.1286 26.1557 26.3057 26.3290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8929 0.6425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2188 ( 1084 PWs) bands (ev): -47.9254 -47.9254 -21.8421 -21.8419 -18.9703 -18.9701 -18.8200 -18.8200 9.1572 9.1581 14.5589 14.5613 16.2596 16.3014 16.7128 16.7360 18.1731 18.2131 18.8139 18.8661 21.4802 21.4806 26.1789 26.2105 26.4143 26.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.3282 ( 1077 PWs) bands (ev): -47.9132 -47.9132 -21.8805 -21.8804 -19.0608 -19.0607 -18.8068 -18.8067 10.2011 10.2023 13.8569 13.8589 16.6136 16.6782 17.0159 17.0567 17.8422 17.8988 18.0930 18.1663 21.1439 21.1477 25.8193 25.8390 26.1436 26.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4376 ( 1065 PWs) bands (ev): -47.9052 -47.9052 -21.9070 -21.9070 -19.1170 -19.1170 -18.7979 -18.7979 11.4111 11.4123 12.7566 12.7580 16.9838 17.0489 17.2714 17.3161 17.5458 17.6145 17.6807 17.7321 21.2197 21.2227 25.4462 25.4520 25.8302 25.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1083 PWs) bands (ev): -47.9222 -47.9222 -21.8450 -21.8450 -18.9560 -18.9560 -18.8423 -18.8423 8.7899 8.7899 14.7934 14.7934 15.6477 15.6477 16.9991 16.9991 17.7408 17.7408 19.8281 19.8281 24.0241 24.0241 24.8342 24.8342 25.3382 25.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1094 ( 1076 PWs) bands (ev): -47.9180 -47.9180 -21.8558 -21.8555 -18.9626 -18.9621 -18.8655 -18.8654 9.0233 9.0254 14.8243 14.8306 15.7063 15.7297 17.0383 17.0591 17.4728 17.5034 19.4234 19.4588 23.5229 23.5366 25.2485 25.2618 25.7086 25.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.2188 ( 1075 PWs) bands (ev): -47.9074 -47.9074 -21.8844 -21.8839 -19.0098 -19.0089 -18.8906 -18.8903 9.6644 9.6681 14.6657 14.6717 15.8789 15.9302 17.1097 17.1432 17.2262 17.2696 18.6848 18.7496 22.6042 22.6264 25.7216 25.7305 26.3231 26.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8926 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.3282 ( 1072 PWs) bands (ev): -47.8953 -47.8953 -21.9192 -21.9188 -19.0899 -19.0892 -18.8871 -18.8869 10.5549 10.5589 13.9732 13.9752 16.2395 16.3024 17.0573 17.1151 17.3431 17.4162 18.2472 18.3109 21.8141 21.8373 25.6651 25.6684 26.5894 26.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4376 ( 1068 PWs) bands (ev): -47.8873 -47.8873 -21.9433 -21.9432 -19.1437 -19.1435 -18.8802 -18.8802 11.4389 11.4410 13.1323 13.1327 16.6595 16.7058 16.9016 16.9175 17.4192 17.4669 18.2126 18.2336 21.4905 21.5022 25.3868 25.3913 26.5788 26.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1062 PWs) bands (ev): -47.8984 -47.8984 -21.9092 -21.9092 -19.0881 -19.0881 -18.8475 -18.8475 9.6617 9.6617 14.3540 14.3540 15.8069 15.8069 16.7367 16.7367 17.9460 17.9460 19.6474 19.6474 23.6716 23.6716 24.3540 24.3540 25.4336 25.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1094 ( 1072 PWs) bands (ev): -47.8943 -47.8943 -21.9187 -21.9182 -19.0907 -19.0900 -18.8747 -18.8746 9.8562 9.8618 14.3570 14.3687 15.8038 15.8629 16.6142 16.6824 17.8182 17.8635 19.3149 19.3738 23.6667 23.7155 24.9136 24.9252 25.3359 25.3500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.2188 ( 1070 PWs) bands (ev): -47.8838 -47.8838 -21.9434 -21.9426 -19.1087 -19.1072 -18.9283 -18.9280 10.3554 10.3638 14.2108 14.2108 15.8786 15.9956 16.6995 16.8069 17.3677 17.4171 19.0183 19.0848 23.0491 23.1109 25.6288 25.6637 26.0398 26.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.3282 ( 1067 PWs) bands (ev): -47.8718 -47.8718 -21.9736 -21.9729 -19.1559 -19.1544 -18.9572 -18.9567 10.9268 10.9319 13.8142 13.8304 16.2406 16.3853 16.7572 16.7916 17.0594 17.1905 19.0532 19.0910 22.1754 22.2229 25.8183 25.8548 26.9744 26.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.4376 ( 1068 PWs) bands (ev): -47.8639 -47.8639 -21.9946 -21.9943 -19.1977 -19.1971 -18.9617 -18.9615 11.3012 11.3014 13.5215 13.5323 16.3944 16.4043 16.7538 16.8796 17.2082 17.3263 19.1464 19.1582 21.7125 21.7328 25.6123 25.6299 27.4375 27.4441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1060 PWs) bands (ev): -47.8765 -47.8765 -21.9717 -21.9717 -19.2042 -19.2042 -18.8507 -18.8507 10.6039 10.6039 13.9232 13.9232 15.8252 15.8252 16.0498 16.0498 19.0736 19.0736 19.4929 19.4929 23.0726 23.0726 23.3431 23.3431 26.3778 26.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1094 ( 1064 PWs) bands (ev): -47.8724 -47.8724 -21.9800 -21.9792 -19.2055 -19.2046 -18.8788 -18.8786 10.7532 10.7654 13.8070 13.8197 15.4442 15.5015 16.6188 16.6765 18.3066 18.3673 19.7102 19.7880 23.0697 23.1153 24.0403 24.0556 26.1305 26.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2188 ( 1072 PWs) bands (ev): -47.8619 -47.8619 -22.0013 -22.0001 -19.2150 -19.2132 -18.9401 -18.9400 11.0618 11.0746 13.4984 13.5104 15.6251 15.7227 17.2356 17.2461 17.3112 17.3543 19.9192 19.9698 22.7489 22.8210 25.5360 25.5469 26.0302 26.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.3282 ( 1069 PWs) bands (ev): -47.8501 -47.8501 -22.0274 -22.0262 -19.2420 -19.2400 -18.9888 -18.9883 11.1899 11.1903 13.3835 13.4235 16.2394 16.3592 16.4345 16.4680 17.7623 17.8502 20.0815 20.1090 22.1182 22.1747 26.2220 26.2896 27.0761 27.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.4376 ( 1067 PWs) bands (ev): -47.8423 -47.8423 -22.0454 -22.0449 -19.2697 -19.2689 -19.0069 -19.0067 11.1212 11.1237 13.5109 13.5333 15.9896 15.9958 16.8405 16.9221 18.0262 18.0856 20.1825 20.1912 21.7602 21.7829 26.1354 26.1664 28.1079 28.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 1062 PWs) bands (ev): -47.8634 -47.8634 -22.0105 -22.0105 -19.2706 -19.2706 -18.8520 -18.8520 11.2659 11.2659 13.7859 13.7859 15.5263 15.5263 15.6959 15.6959 19.3869 19.3869 20.1122 20.1122 22.4292 22.4292 23.1086 23.1086 26.7985 26.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1094 ( 1062 PWs) bands (ev): -47.8593 -47.8593 -22.0180 -22.0170 -19.2715 -19.2704 -18.8804 -18.8801 11.4096 11.4305 13.4628 13.4744 15.0625 15.1242 16.7081 16.7578 18.3671 18.4146 20.4918 20.5667 22.9189 22.9654 23.2666 23.2920 26.5587 26.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2188 ( 1062 PWs) bands (ev): -47.8489 -47.8489 -22.0373 -22.0357 -19.2782 -19.2762 -18.9438 -18.9438 11.6086 11.6203 12.9367 12.9621 15.4186 15.5150 17.1432 17.1754 17.8503 17.9033 20.7209 20.7666 22.4281 22.4996 25.0425 25.0543 26.3135 26.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.3282 ( 1067 PWs) bands (ev): -47.8371 -47.8371 -22.0609 -22.0596 -19.2983 -19.2960 -18.9991 -18.9987 11.3182 11.3275 13.0642 13.1217 16.1311 16.2149 16.2479 16.2921 18.7777 18.8272 20.8479 20.8714 21.8504 21.9062 26.3977 26.4948 26.9601 26.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.4376 ( 1068 PWs) bands (ev): -47.8294 -47.8294 -22.0773 -22.0768 -19.3196 -19.3186 -19.0234 -19.0232 11.0070 11.0114 13.3802 13.4076 15.7679 15.7732 16.7193 16.7743 19.3208 19.3463 20.9188 20.9260 21.5519 21.5728 26.6094 26.6607 28.4339 28.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575-0.0000 ( 1079 PWs) bands (ev): -47.9279 -47.9279 -21.8308 -21.8294 -18.9228 -18.9212 -18.8422 -18.8421 8.5971 8.5987 14.8405 14.8408 15.6573 15.6683 16.7992 16.8106 18.0597 18.0762 19.8318 19.8597 23.6099 23.6246 25.2015 25.2872 25.4379 25.5370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.1094 ( 1079 PWs) bands (ev): -47.9237 -47.9237 -21.8418 -21.8405 -18.9317 -18.9309 -18.8631 -18.8621 8.8381 8.8403 14.8708 14.8742 15.7244 15.7480 16.8339 16.8552 17.8073 17.8593 19.4238 19.4765 23.2025 23.2204 25.4962 25.5836 25.7826 25.8821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.1575 0.2188 ( 1081 PWs) bands (ev): -47.9130 -47.9130 -21.8714 -21.8700 -18.9925 -18.9919 -18.8751 -18.8727 9.5047 9.5078 14.7036 14.7087 15.9062 15.9517 16.9240 16.9731 17.5333 17.6574 18.6193 18.7213 22.3745 22.3929 25.7931 25.8631 26.3151 26.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.3627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3282 ( 1068 PWs) bands (ev): -47.9009 -47.9009 -21.9073 -21.9058 -19.0787 -19.0777 -18.8661 -18.8633 10.4514 10.4550 13.9712 13.9741 16.2488 16.3013 17.1289 17.1649 17.4624 17.6171 18.0831 18.2146 21.6794 21.6932 25.6206 25.6701 26.4610 26.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4376 ( 1070 PWs) bands (ev): -47.8929 -47.8929 -21.9323 -21.9309 -19.1342 -19.1331 -18.8581 -18.8552 11.4524 11.4548 13.0141 13.0164 16.6464 16.6949 17.0108 17.0483 17.5147 17.5608 18.0494 18.0912 21.4225 21.4284 25.3334 25.3742 26.3543 26.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1082 PWs) bands (ev): -47.9070 -47.9070 -21.8872 -21.8836 -19.0399 -19.0347 -18.8516 -18.8509 9.3400 9.3450 14.5759 14.5821 15.6835 15.6864 17.0872 17.0981 17.5630 17.5847 19.6013 19.6371 24.0944 24.1517 24.5264 24.6018 25.0465 25.0708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.1094 ( 1073 PWs) bands (ev): -47.9028 -47.9028 -21.8969 -21.8932 -19.0417 -19.0370 -18.8788 -18.8779 9.5510 9.5573 14.6422 14.6503 15.7290 15.7613 16.7068 16.7358 17.6782 17.7526 19.1976 19.2756 24.0318 24.0778 24.8607 24.9040 25.2278 25.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.2624 0.2188 ( 1066 PWs) bands (ev): -47.8922 -47.8922 -21.9229 -21.9191 -19.0632 -19.0609 -18.9284 -18.9255 10.1082 10.1162 14.6076 14.6146 15.6688 15.7407 16.6190 16.6676 17.4927 17.6056 18.7362 18.8477 23.2028 23.2443 25.3801 25.4575 26.1077 26.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1597 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.3282 ( 1069 PWs) bands (ev): -47.8802 -47.8802 -21.9549 -21.9510 -19.1228 -19.1217 -18.9461 -18.9403 10.8132 10.8200 14.0547 14.0624 15.8754 15.9416 16.9342 16.9502 17.1297 17.2299 18.7963 18.8646 22.2418 22.2728 25.5186 25.5773 26.8530 26.9314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4376 ( 1065 PWs) bands (ev): -47.8723 -47.8723 -21.9772 -21.9732 -19.1716 -19.1699 -18.9450 -18.9382 11.3793 11.3817 13.5021 13.5093 16.1698 16.2055 16.6133 16.6397 17.5436 17.5694 18.9156 18.9515 21.6758 21.6883 25.3652 25.4117 27.1510 27.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674-0.0000 ( 1068 PWs) bands (ev): -47.8841 -47.8841 -21.9515 -21.9453 -19.1632 -19.1541 -18.8591 -18.8576 10.2759 10.2869 14.0898 14.0975 15.8645 15.8757 16.3306 16.3448 18.5404 18.5507 19.3607 19.3993 23.1776 23.2255 23.5882 23.6578 26.2404 26.2717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.1094 ( 1070 PWs) bands (ev): -47.8799 -47.8799 -21.9599 -21.9536 -19.1633 -19.1545 -18.8878 -18.8864 10.4401 10.4541 14.0970 14.1089 15.7077 15.7742 16.3597 16.4282 18.1540 18.2340 19.3576 19.4562 23.3275 23.3776 24.2001 24.2500 25.9944 26.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.2188 ( 1067 PWs) bands (ev): -47.8695 -47.8695 -21.9824 -21.9758 -19.1711 -19.1637 -18.9498 -18.9483 10.8150 10.8300 13.9757 13.9860 15.6810 15.7884 16.5594 16.6519 17.3472 17.4290 19.6412 19.7148 23.1278 23.1914 25.3411 25.3881 26.0217 26.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.3282 ( 1068 PWs) bands (ev): -47.8576 -47.8576 -22.0101 -22.0034 -19.2002 -19.1964 -18.9962 -18.9912 11.1284 11.1366 13.7645 13.7972 15.8318 15.9121 16.6643 16.7271 17.1963 17.3039 19.9196 19.9732 22.3894 22.4363 25.7707 25.8494 27.0010 27.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.3674 0.4376 ( 1067 PWs) bands (ev): -47.8498 -47.8498 -22.0295 -22.0227 -19.2321 -19.2309 -19.0109 -19.0032 11.2375 11.2408 13.7212 13.7434 15.6002 15.6193 17.0010 17.0673 17.5271 17.5903 20.0665 20.1057 21.8270 21.8468 25.7128 25.7633 27.8196 27.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724-0.0000 ( 1059 PWs) bands (ev): -47.8665 -47.8665 -22.0027 -21.9946 -19.2542 -19.2422 -18.8636 -18.8615 11.1407 11.1612 13.8095 13.8150 15.6777 15.7051 15.8598 15.8723 19.1701 19.2094 19.5993 19.6092 22.5740 22.6046 22.9669 23.0348 26.9465 26.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.1094 ( 1062 PWs) bands (ev): -47.8624 -47.8624 -22.0101 -22.0018 -19.2536 -19.2416 -18.8927 -18.8908 11.2700 11.2972 13.6599 13.6721 15.2403 15.2964 16.5641 16.6120 18.1793 18.2379 20.1562 20.2318 22.8503 22.9035 23.3921 23.4652 26.6664 26.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.2188 ( 1069 PWs) bands (ev): -47.8521 -47.8521 -22.0299 -22.0213 -19.2569 -19.2459 -18.9582 -18.9574 11.4579 11.4819 13.3213 13.3457 15.4873 15.5897 16.7616 16.8345 17.5239 17.6082 20.6607 20.7197 22.6188 22.6788 24.9635 24.9857 26.3765 26.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.3282 ( 1070 PWs) bands (ev): -47.8402 -47.8402 -22.0545 -22.0456 -19.2739 -19.2657 -19.0159 -19.0127 11.3364 11.3480 13.3467 13.4009 15.6130 15.6717 16.6616 16.7186 17.9553 18.0340 21.0182 21.0589 22.1403 22.1917 26.1137 26.2056 26.8914 26.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.4724 0.4376 ( 1069 PWs) bands (ev): -47.8325 -47.8325 -22.0718 -22.0628 -19.2949 -19.2896 -19.0412 -19.0351 11.1237 11.1292 13.6046 13.6380 15.1543 15.1759 17.3794 17.4379 18.2073 18.2808 21.1164 21.1310 21.8364 21.9002 26.2529 26.3170 28.0683 28.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774-0.0000 ( 1054 PWs) bands (ev): -47.8600 -47.8600 -22.0222 -22.0134 -19.2874 -19.2742 -18.8651 -18.8628 11.5108 11.5379 13.7848 13.7893 15.4346 15.4676 15.6943 15.7095 19.1080 19.1486 20.2288 20.2601 22.0262 22.0412 22.9728 23.0174 27.1625 27.1993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.1094 ( 1066 PWs) bands (ev): -47.8559 -47.8559 -22.0293 -22.0203 -19.2865 -19.2735 -18.8943 -18.8923 11.6482 11.6862 13.4815 13.4968 15.0268 15.0888 16.6097 16.6495 18.1498 18.1967 20.6960 20.7679 22.6245 22.6526 23.0535 23.1272 26.9069 26.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.2188 ( 1066 PWs) bands (ev): -47.8455 -47.8455 -22.0481 -22.0387 -19.2887 -19.2764 -18.9606 -18.9599 11.7815 11.8145 12.9861 13.0236 15.4004 15.5030 16.7632 16.7953 17.7942 17.8592 21.1425 21.1868 22.3742 22.4386 24.6822 24.7110 26.5598 26.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.3282 ( 1065 PWs) bands (ev): -47.8337 -47.8337 -22.0715 -22.0618 -19.3026 -19.2928 -19.0209 -19.0184 11.4140 11.4300 13.1644 13.2287 15.4935 15.5467 16.6613 16.7075 18.4839 18.5555 21.4763 21.5272 21.9082 22.0210 26.2079 26.2741 26.8234 26.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909 0.5774 0.4376 ( 1075 PWs) bands (ev): -47.8260 -47.8260 -22.0881 -22.0783 -19.3206 -19.3136 -19.0493 -19.0439 11.0824 11.0890 13.5232 13.5604 14.9919 15.0151 17.3794 17.4189 18.8533 18.9277 21.3206 21.3698 21.9662 22.0950 26.5366 26.6130 28.0635 28.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149-0.0000 ( 1071 PWs) bands (ev): -47.8869 -47.8869 -21.9434 -21.9349 -19.1436 -19.1307 -18.8681 -18.8656 10.1706 10.1852 14.1894 14.2014 15.8440 15.8565 16.4857 16.5091 18.3159 18.3348 19.2108 19.2674 23.2593 23.3652 23.5490 23.6833 26.2720 26.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.1094 ( 1074 PWs) bands (ev): -47.8828 -47.8828 -21.9520 -21.9434 -19.1425 -19.1299 -18.8979 -18.8955 10.3386 10.3547 14.2899 14.3012 15.9322 15.9849 16.0599 16.0772 18.1011 18.1982 19.1738 19.2951 23.5395 23.6254 24.0685 24.1688 26.0093 26.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.2188 ( 1071 PWs) bands (ev): -47.8723 -47.8723 -21.9750 -21.9661 -19.1473 -19.1370 -18.9624 -18.9601 10.7352 10.7519 14.4210 14.4330 15.3937 15.4451 16.4140 16.4420 17.2727 17.3534 19.5944 19.6797 23.5001 23.5453 24.9926 25.0232 26.0691 26.1318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3282 ( 1065 PWs) bands (ev): -47.8604 -47.8604 -22.0033 -21.9941 -19.1759 -19.1720 -19.0088 -19.0009 11.1166 11.1279 14.1548 14.1816 15.3738 15.4290 16.6010 16.6152 17.1506 17.1960 19.9585 20.0223 22.6612 22.6908 25.3865 25.4567 26.9802 27.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.4376 ( 1064 PWs) bands (ev): -47.8525 -47.8525 -22.0231 -22.0139 -19.2104 -19.2102 -19.0211 -19.0092 11.3097 11.3141 13.9394 13.9602 15.3097 15.3336 16.5304 16.5690 17.8489 17.8564 20.1310 20.1768 21.8814 21.8957 25.4437 25.5047 27.7215 27.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199-0.0000 ( 1063 PWs) bands (ev): -47.8684 -47.8684 -21.9959 -21.9829 -19.2369 -19.2166 -18.8831 -18.8787 11.1136 11.1456 13.8652 13.8747 15.8019 15.8427 16.0628 16.0899 18.8163 18.8812 19.1341 19.1409 22.4754 22.5330 22.9082 23.0130 27.2792 27.3356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1094 ( 1069 PWs) bands (ev): -47.8643 -47.8643 -22.0035 -21.9903 -19.2342 -19.2139 -18.9143 -18.9100 11.2219 11.2563 13.9365 13.9491 15.4832 15.5266 16.1952 16.2522 17.9276 18.0012 19.8925 19.9788 22.7876 22.8697 23.3301 23.4482 26.9459 27.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.2188 ( 1070 PWs) bands (ev): -47.8539 -47.8539 -22.0239 -22.0102 -19.2312 -19.2120 -18.9857 -18.9827 11.3942 11.4254 13.9455 13.9701 15.3399 15.4152 16.2564 16.3678 17.1382 17.2394 20.7725 20.8504 22.8926 22.9358 24.6509 24.6930 26.5185 26.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.3282 ( 1078 PWs) bands (ev): -47.8421 -47.8421 -22.0492 -22.0351 -19.2405 -19.2269 -19.0491 -19.0446 11.3964 11.4137 13.8734 13.9216 15.0878 15.1399 16.6480 16.7094 17.3091 17.3765 21.3073 21.3610 22.5988 22.6306 25.5390 25.6040 26.8837 26.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.4376 ( 1072 PWs) bands (ev): -47.8343 -47.8343 -22.0668 -22.0525 -19.2590 -19.2517 -19.0767 -19.0659 11.2986 11.3065 14.0105 14.0569 14.5545 14.5976 17.0687 17.1212 18.0770 18.0882 21.2893 21.3044 22.2097 22.2839 25.7581 25.8297 27.8560 27.9479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249-0.0000 ( 1070 PWs) bands (ev): -47.8574 -47.8574 -22.0276 -22.0118 -19.2920 -19.2673 -18.8915 -18.8860 11.8120 11.8681 13.7842 13.7868 15.4471 15.5090 15.8417 15.8777 18.5885 18.6623 19.9152 19.9651 21.8028 21.8097 22.5756 22.6592 27.8060 27.8689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1094 ( 1067 PWs) bands (ev): -47.8533 -47.8533 -22.0346 -22.0185 -19.2885 -19.2636 -18.9233 -18.9178 11.8857 11.9484 13.7277 13.7508 15.1065 15.1573 16.2600 16.2936 17.8060 17.8604 20.6657 20.7282 22.1906 22.2269 22.8292 22.9356 27.4931 27.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.2188 ( 1062 PWs) bands (ev): -47.8430 -47.8430 -22.0533 -22.0368 -19.2824 -19.2579 -18.9974 -18.9932 11.8912 11.9445 13.4817 13.5303 15.3748 15.4880 16.0462 16.1174 17.4519 17.5254 21.6601 21.6999 22.2610 22.3154 24.2259 24.2835 26.9652 27.0185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.3282 ( 1065 PWs) bands (ev): -47.8312 -47.8312 -22.0768 -22.0597 -19.2843 -19.2638 -19.0661 -19.0649 11.6027 11.6285 13.4934 13.5583 14.8959 14.9504 16.8794 16.9413 17.7080 17.7921 21.8357 21.8797 22.6365 22.7540 25.7372 25.7558 26.8104 26.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.4376 ( 1073 PWs) bands (ev): -47.8235 -47.8235 -22.0933 -22.0759 -19.2948 -19.2804 -19.1017 -19.0941 11.3350 11.3466 13.7634 13.8235 14.2359 14.2943 17.7991 17.8774 18.1806 18.2244 21.3510 21.3738 23.1658 23.2766 26.1644 26.2538 27.6221 27.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724-0.0000 ( 1077 PWs) bands (ev): -47.8564 -47.8564 -22.0287 -22.0104 -19.2918 -19.2621 -18.9055 -18.8980 11.9552 12.0261 13.7857 13.7866 15.4696 15.5442 15.9473 15.9974 18.3160 18.4069 19.6865 19.7372 21.7918 21.8179 22.3213 22.4405 28.1251 28.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.1094 ( 1067 PWs) bands (ev): -47.8524 -47.8523 -22.0357 -22.0170 -19.2869 -19.2565 -18.9388 -18.9311 11.9799 12.0520 13.9414 13.9668 15.1767 15.2259 15.9385 16.0056 17.6892 17.7498 20.5614 20.6264 22.0754 22.1422 22.6652 22.8004 27.7920 27.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.2188 ( 1069 PWs) bands (ev): -47.8420 -47.8420 -22.0546 -22.0353 -19.2758 -19.2448 -19.0188 -19.0114 11.9286 11.9874 13.9409 13.9873 15.1450 15.2026 15.7844 15.8980 17.2517 17.3274 21.9100 21.9942 22.1671 22.1845 24.0089 24.0819 27.1633 27.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.3282 ( 1065 PWs) bands (ev): -47.8302 -47.8302 -22.0780 -22.0581 -19.2683 -19.2404 -19.0965 -19.0930 11.7167 11.7490 13.6515 13.6903 14.7449 14.7785 16.8362 16.8985 17.3952 17.4656 21.9120 21.9328 23.1127 23.2066 25.4084 25.4338 26.8371 26.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.4376 ( 1070 PWs) bands (ev): -47.8225 -47.8225 -22.0946 -22.0743 -19.2714 -19.2518 -19.1363 -19.1303 11.5189 11.5354 13.4991 13.5231 14.4050 14.4497 17.3049 17.3685 18.4733 18.4764 21.3695 21.3833 23.6964 23.7976 25.9108 25.9991 27.4941 27.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774-0.0000 ( 1078 PWs) bands (ev): -47.8520 -47.8520 -22.0407 -22.0203 -19.3123 -19.2789 -18.9142 -18.9055 12.3323 12.4339 13.8648 13.8687 15.1345 15.2396 15.9273 15.9890 18.1057 18.2077 20.0700 20.1839 21.4522 21.4786 21.9564 22.0847 28.4427 28.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.1094 ( 1059 PWs) bands (ev): -47.8479 -47.8479 -22.0473 -22.0266 -19.3065 -19.2723 -18.9483 -18.9392 12.3071 12.4072 14.0917 14.1212 14.8943 14.9656 15.7930 15.8280 17.6719 17.6999 21.0567 21.0979 21.6172 21.6344 22.3338 22.4643 28.1329 28.2153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.2188 ( 1063 PWs) bands (ev): -47.8376 -47.8376 -22.0657 -22.0443 -19.2926 -19.2566 -19.0319 -19.0222 12.1706 12.2514 13.8604 13.9387 15.2128 15.2765 15.5186 15.5466 17.3965 17.4539 21.7500 21.7578 22.5708 22.6614 23.5475 23.6287 27.4809 27.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.3282 ( 1069 PWs) bands (ev): -47.8258 -47.8258 -22.0886 -22.0665 -19.2787 -19.2426 -19.1187 -19.1102 11.9142 11.9621 13.3521 13.4067 14.7186 14.7612 17.0113 17.0629 17.4439 17.5300 21.6742 21.6839 23.8317 23.9241 25.2124 25.2841 26.8459 26.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.4376 ( 1078 PWs) bands (ev): -47.8181 -47.8181 -22.1048 -22.0823 -19.2732 -19.2434 -19.1632 -19.1616 11.7042 11.7309 13.0617 13.0948 14.4738 14.5223 17.5012 17.5733 18.6122 18.6163 21.2327 21.2393 24.6556 24.7478 26.1287 26.2192 27.1044 27.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7136 ev ! total energy = -170.43636571 Ry Harris-Foulkes estimate = -170.43636516 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.14437200 Ry hartree contribution = 27.64977206 Ry xc contribution = -23.74090196 Ry ewald contribution = -141.20082704 Ry smearing contrib. (-TS) = -0.00003677 Ry convergence has been achieved in 47 iterations Writing output data file TcB.save init_run : 3.86s CPU 24.12s WALL ( 1 calls) electrons : 221.18s CPU 226.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 4.49s WALL ( 1 calls) potinit : 0.65s CPU 2.16s WALL ( 1 calls) Called by electrons: c_bands : 195.54s CPU 197.51s WALL ( 47 calls) sum_band : 21.99s CPU 22.68s WALL ( 47 calls) v_of_rho : 0.56s CPU 1.58s WALL ( 48 calls) v_h : 0.03s CPU 0.04s WALL ( 48 calls) v_xc : 0.52s CPU 0.92s WALL ( 48 calls) newd : 2.51s CPU 2.73s WALL ( 48 calls) mix_rho : 0.56s CPU 1.57s WALL ( 47 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.46s WALL ( 7600 calls) cegterg : 190.27s CPU 190.75s WALL ( 3760 calls) Called by sum_band: sum_band:bec : 0.94s CPU 2.28s WALL ( 3760 calls) addusdens : 0.69s CPU 0.75s WALL ( 47 calls) Called by *egterg: h_psi : 104.06s CPU 108.05s WALL ( 14663 calls) s_psi : 5.91s CPU 7.38s WALL ( 14663 calls) g_psi : 0.08s CPU 0.15s WALL ( 10823 calls) cdiaghg : 45.56s CPU 45.75s WALL ( 14583 calls) cegterg:over : 15.96s CPU 12.58s WALL ( 10823 calls) cegterg:upda : 0.40s CPU 1.19s WALL ( 10823 calls) cegterg:last : 0.16s CPU 0.61s WALL ( 4098 calls) Called by h_psi: h_psi:vloc : 88.97s CPU 94.32s WALL ( 14663 calls) h_psi:vnl : 15.04s CPU 13.60s WALL ( 14663 calls) add_vuspsi : 1.75s CPU 4.86s WALL ( 14663 calls) General routines calbec : 17.20s CPU 11.16s WALL ( 18423 calls) fft : 1.15s CPU 2.28s WALL ( 1472 calls) ffts : 0.09s CPU 0.18s WALL ( 380 calls) fftw : 100.27s CPU 104.94s WALL ( 1364656 calls) interpolate : 0.23s CPU 0.34s WALL ( 380 calls) Parallel routines fft_scatter : 73.13s CPU 75.91s WALL ( 1366508 calls) PWSCF : 3m50.72s CPU 4m54.36s WALL This run was terminated on: 17:34: 1 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=