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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 13 7 2 433 197 34 Max 14 8 3 441 214 41 Sum 637 379 121 20955 9897 1761 bravais-lattice index = 14 lattice parameter (alat) = 5.0059 a.u. unit-cell volume = 178.7631 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 5.005884 celldm(2)= 1.000000 celldm(3)= 1.645527 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 1.645527 ) 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 0.607708 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Rh 17.00 102.90550 Rh( 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= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1012847), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2025694), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3038541), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1012847), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2025694), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3038541), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1012847), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2025694), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3038541), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1012847), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2025694), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3038541), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1012847), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2025694), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3038541), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1012847), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2025694), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3038541), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1012847), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2025694), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3038541), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1012847), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2025694), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3038541), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1012847), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2025694), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3038541), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1012847), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2025694), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3038541), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1012847), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2025694), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3038541), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1012847), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2025694), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3038541), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1012847), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2025694), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3038541), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1012847), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2025694), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3038541), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1012847), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2025694), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3038541), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1012847), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2025694), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3038541), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 20955 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 9897 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 28) NL pseudopotentials 0.02 Mb ( 28, 48) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 441) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 56, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 19.99490, renormalised to 20.00000 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 63.2 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 74.1 secs total energy = -241.34617756 Ry Harris-Foulkes estimate = -241.36239642 Ry estimated scf accuracy < 0.04091138 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.9 total cpu time spent up to now is 77.3 secs total energy = -241.35033495 Ry Harris-Foulkes estimate = -241.35309141 Ry estimated scf accuracy < 0.00877721 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.5 total cpu time spent up to now is 80.0 secs total energy = -241.34991198 Ry Harris-Foulkes estimate = -241.35113242 Ry estimated scf accuracy < 0.00238769 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.8 total cpu time spent up to now is 83.4 secs total energy = -241.35033760 Ry Harris-Foulkes estimate = -241.35034755 Ry estimated scf accuracy < 0.00006090 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 3.2 total cpu time spent up to now is 87.4 secs total energy = -241.35035555 Ry Harris-Foulkes estimate = -241.35036953 Ry estimated scf accuracy < 0.00003056 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 90.2 secs total energy = -241.35035877 Ry Harris-Foulkes estimate = -241.35035929 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.3 total cpu time spent up to now is 93.2 secs total energy = -241.35035913 Ry Harris-Foulkes estimate = -241.35035916 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 2.3 total cpu time spent up to now is 96.2 secs total energy = -241.35035915 Ry Harris-Foulkes estimate = -241.35035915 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.91E-11, avg # of iterations = 2.4 total cpu time spent up to now is 99.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -65.5764 -65.5764 -35.9476 -35.9476 -32.8148 -32.8148 -32.0419 -32.0419 -31.9594 -31.9594 6.5433 6.5433 8.8080 8.8080 10.2238 10.2238 10.5575 10.5575 12.6084 12.6084 12.8046 12.8046 13.1390 13.1390 19.9133 19.9133 30.1898 30.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1225 PWs) bands (ev): -65.5763 -65.5763 -35.9480 -35.9480 -32.8185 -32.8185 -32.0375 -32.0375 -31.9593 -31.9593 6.6118 6.6118 8.9303 8.9303 10.2257 10.2260 10.5597 10.5597 12.5089 12.5089 12.6314 12.6314 12.7966 12.7972 20.8021 20.8021 30.0692 30.0692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1202 PWs) bands (ev): -65.5762 -65.5762 -35.9488 -35.9488 -32.8257 -32.8257 -32.0290 -32.0290 -31.9593 -31.9593 6.7473 6.7473 9.3458 9.3458 10.2294 10.2297 10.5638 10.5638 11.3410 11.3410 12.5933 12.5933 12.7815 12.7821 22.8093 22.8093 28.8609 28.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3039 ( 1208 PWs) bands (ev): -65.5762 -65.5762 -35.9492 -35.9492 -32.8292 -32.8292 -32.0248 -32.0248 -31.9593 -31.9593 6.8135 6.8135 9.9542 9.9542 10.2313 10.2313 10.4010 10.4010 10.5657 10.5657 12.5851 12.5851 12.7740 12.7740 24.4526 24.4526 27.1255 27.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 1221 PWs) bands (ev): -65.5690 -65.5690 -35.9637 -35.9637 -32.8103 -32.8103 -32.0512 -32.0512 -31.9917 -31.9917 6.8397 6.8397 8.9260 8.9260 10.1637 10.1637 10.6795 10.6795 11.6786 11.6786 12.6519 12.6519 14.3010 14.3010 19.9038 19.9038 29.1808 29.1808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.1013 ( 1222 PWs) bands (ev): -65.5690 -65.5690 -35.9641 -35.9641 -32.8139 -32.8137 -32.0475 -32.0472 -31.9916 -31.9915 6.9148 6.9149 9.0389 9.0397 10.1641 10.1655 10.6809 10.6817 11.5412 11.5460 12.6399 12.6402 13.7554 13.7588 20.8683 20.8719 29.2177 29.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.2026 ( 1216 PWs) bands (ev): -65.5690 -65.5690 -35.9648 -35.9648 -32.8206 -32.8204 -32.0400 -32.0397 -31.9912 -31.9911 7.0637 7.0638 9.4278 9.4295 10.1652 10.1688 10.6831 10.6856 11.0130 11.0200 12.6080 12.6085 13.0209 13.0256 22.9696 22.9750 28.7059 28.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.3039 ( 1214 PWs) bands (ev): -65.5690 -65.5690 -35.9652 -35.9652 -32.8238 -32.8238 -32.0362 -32.0362 -31.9909 -31.9909 7.1361 7.1361 10.0543 10.0543 10.1651 10.1651 10.2567 10.2567 10.6883 10.6883 12.5777 12.5777 12.8090 12.8090 24.7022 24.7022 27.1147 27.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0000 ( 1222 PWs) bands (ev): -65.5496 -65.5496 -36.0081 -36.0081 -32.7985 -32.7985 -32.1227 -32.1227 -32.0295 -32.0295 7.5866 7.5866 9.1911 9.1911 9.9876 9.9876 10.6412 10.6412 11.2910 11.2910 12.4970 12.4970 15.7635 15.7635 19.8573 19.8573 26.3922 26.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1212 PWs) bands (ev): -65.5496 -65.5496 -36.0084 -36.0083 -32.8016 -32.8008 -32.1221 -32.1212 -32.0275 -32.0274 7.6738 7.6741 9.2727 9.2771 9.9830 9.9914 10.6035 10.6257 11.2916 11.2929 12.4853 12.4855 14.8877 14.8941 21.0398 21.0559 26.5457 26.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2026 ( 1219 PWs) bands (ev): -65.5496 -65.5496 -36.0090 -36.0089 -32.8069 -32.8061 -32.1202 -32.1194 -32.0234 -32.0233 7.8433 7.8434 9.5401 9.5495 9.9769 9.9907 10.5077 10.5441 11.2930 11.2948 12.4602 12.4605 13.5977 13.6083 23.3130 23.3407 26.8916 26.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3039 ( 1232 PWs) bands (ev): -65.5496 -65.5496 -36.0092 -36.0092 -32.8091 -32.8091 -32.1189 -32.1189 -32.0212 -32.0212 7.9226 7.9226 9.8080 9.8080 9.9650 9.9650 10.4207 10.4207 11.2940 11.2940 12.4452 12.4452 13.0295 13.0295 25.0790 25.0790 27.0296 27.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1236 PWs) bands (ev): -65.5241 -65.5241 -36.0687 -36.0687 -32.7835 -32.7835 -32.2497 -32.2497 -32.0399 -32.0399 8.0952 8.0952 9.4069 9.4069 9.7925 9.7925 10.6983 10.6983 12.1692 12.1692 12.3598 12.3598 17.3271 17.3271 19.6380 19.6380 23.9143 23.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4423 0.4423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1013 ( 1225 PWs) bands (ev): -65.5241 -65.5241 -36.0690 -36.0688 -32.7859 -32.7840 -32.2507 -32.2489 -32.0382 -32.0381 8.1340 8.1384 9.3790 9.4009 9.9546 9.9868 10.6959 10.7057 12.1639 12.1661 12.3493 12.3528 15.9621 15.9800 21.1307 21.1694 24.1670 24.1988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6311 0.5702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2026 ( 1231 PWs) bands (ev): -65.5241 -65.5241 -36.0693 -36.0691 -32.7889 -32.7869 -32.2509 -32.2492 -32.0348 -32.0347 8.2063 8.2103 9.3510 9.3659 10.4579 10.4693 10.6972 10.7295 12.1545 12.1568 12.3318 12.3364 14.2411 14.2665 23.1075 23.1749 25.0799 25.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8615 0.8152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3039 ( 1232 PWs) bands (ev): -65.5241 -65.5241 -36.0693 -36.0693 -32.7894 -32.7894 -32.2502 -32.2502 -32.0331 -32.0331 8.2399 8.2399 9.3433 9.3433 10.6833 10.6833 10.9072 10.9072 12.1534 12.1534 12.3244 12.3244 13.4053 13.4053 23.9661 23.9661 26.3197 26.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9147 0.9147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1234 PWs) bands (ev): -65.5005 -65.5005 -36.1269 -36.1269 -32.7705 -32.7705 -32.3645 -32.3645 -32.0450 -32.0450 7.8904 7.8904 9.1987 9.1987 9.9815 9.9815 12.0966 12.0966 12.2203 12.2203 13.2501 13.2501 18.8076 18.8076 18.9340 18.9340 22.6429 22.6429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1235 PWs) bands (ev): -65.5005 -65.5005 -36.1270 -36.1268 -32.7723 -32.7687 -32.3671 -32.3640 -32.0443 -32.0439 7.8975 7.9034 9.1034 9.1227 10.2467 10.2939 12.0849 12.0855 12.2405 12.2503 13.2505 13.2518 16.7663 16.8281 20.6259 20.6523 23.0957 23.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2026 ( 1233 PWs) bands (ev): -65.5005 -65.5005 -36.1271 -36.1269 -32.7723 -32.7687 -32.3691 -32.3661 -32.0425 -32.0421 7.9192 7.9249 8.9918 9.0033 10.8928 10.9388 12.0610 12.0628 12.3482 12.3744 13.2526 13.2551 14.8731 14.9433 21.6907 21.7288 23.8440 23.8633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6508 0.2138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3039 ( 1236 PWs) bands (ev): -65.5005 -65.5005 -36.1271 -36.1271 -32.7706 -32.7706 -32.3686 -32.3686 -32.0414 -32.0414 7.9337 7.9337 8.9509 8.9509 11.3257 11.3257 12.0550 12.0550 12.6055 12.6055 13.2564 13.2564 13.8583 13.8583 22.1994 22.1994 23.6790 23.6790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 1238 PWs) bands (ev): -65.4865 -65.4865 -36.1625 -36.1625 -32.7635 -32.7635 -32.4304 -32.4304 -32.0473 -32.0473 7.6655 7.6655 8.9019 8.9019 10.3981 10.3981 12.0147 12.0147 13.7092 13.7092 13.9387 13.9387 17.5943 17.5943 20.2351 20.2351 22.6080 22.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1233 PWs) bands (ev): -65.4865 -65.4865 -36.1626 -36.1624 -32.7648 -32.7599 -32.4343 -32.4300 -32.0472 -32.0467 7.6675 7.6733 8.8484 8.8625 10.6158 10.6655 11.9956 11.9973 13.7505 13.7827 13.9405 13.9449 16.7572 16.8965 20.4428 20.4610 22.3138 22.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1237 PWs) bands (ev): -65.4865 -65.4865 -36.1626 -36.1623 -32.7626 -32.7575 -32.4379 -32.4335 -32.0465 -32.0460 7.6803 7.6861 8.7666 8.7767 11.1972 11.2531 11.9649 11.9684 13.8673 13.9025 13.9579 14.0180 15.3325 15.5211 20.7505 20.7874 21.7182 21.7939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3039 ( 1232 PWs) bands (ev): -65.4864 -65.4864 -36.1625 -36.1625 -32.7589 -32.7589 -32.4374 -32.4374 -32.0459 -32.0459 7.6914 7.6914 8.7321 8.7321 11.6062 11.6062 11.9767 11.9767 13.9227 13.9227 14.1733 14.1733 14.5467 14.5467 21.0807 21.0807 21.2749 21.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1224 PWs) bands (ev): -65.5557 -65.5557 -35.9940 -35.9939 -32.8024 -32.8020 -32.0925 -32.0923 -32.0261 -32.0260 7.3833 7.3833 9.1467 9.1499 9.9041 9.9072 10.8971 10.8974 11.1539 11.1555 12.5148 12.5200 15.3717 15.3747 19.8823 19.8848 27.3067 27.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1218 PWs) bands (ev): -65.5557 -65.5557 -35.9943 -35.9942 -32.8054 -32.8049 -32.0909 -32.0906 -32.0247 -32.0240 7.4709 7.4714 9.2372 9.2420 9.9034 9.9081 10.8380 10.8486 11.1508 11.1548 12.5032 12.5085 14.6003 14.6052 20.9958 21.0079 27.4707 27.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1221 PWs) bands (ev): -65.5557 -65.5557 -35.9949 -35.9948 -32.8112 -32.8107 -32.0879 -32.0877 -32.0210 -32.0203 7.6443 7.6452 9.5463 9.5547 9.9030 9.9102 10.6274 10.6431 11.1469 11.1513 12.4723 12.4877 13.4473 13.4639 23.2376 23.2551 27.8246 27.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3039 ( 1216 PWs) bands (ev): -65.5557 -65.5557 -35.9952 -35.9951 -32.8138 -32.8138 -32.0865 -32.0864 -32.0187 -32.0187 7.7276 7.7283 9.8845 9.8913 9.9493 9.9717 10.3065 10.3152 11.1454 11.1488 12.4445 12.4779 12.9603 12.9923 25.0714 25.0795 27.0733 27.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1234 PWs) bands (ev): -65.5333 -65.5333 -36.0466 -36.0463 -32.7893 -32.7882 -32.1992 -32.1984 -32.0431 -32.0431 8.1956 8.1966 9.3486 9.3599 9.8459 9.8475 10.1331 10.1385 12.0682 12.0686 12.2866 12.2948 16.8130 16.8176 19.8156 19.8233 24.6267 24.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1013 ( 1230 PWs) bands (ev): -65.5332 -65.5332 -36.0467 -36.0465 -32.7914 -32.7900 -32.1992 -32.1981 -32.0417 -32.0405 8.2815 8.2840 9.3840 9.3990 9.8260 9.8404 10.1945 10.2175 12.0652 12.0764 12.2684 12.2880 15.6508 15.6588 21.2066 21.2384 24.8527 24.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2026 ( 1222 PWs) bands (ev): -65.5332 -65.5332 -36.0471 -36.0469 -32.7951 -32.7940 -32.1988 -32.1979 -32.0377 -32.0365 8.4411 8.4449 9.4713 9.4909 9.7890 9.8083 10.4501 10.4724 12.0685 12.0858 12.2335 12.2693 14.0714 14.0934 23.4719 23.5251 25.4438 25.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3039 ( 1224 PWs) bands (ev): -65.5332 -65.5332 -36.0472 -36.0471 -32.7965 -32.7965 -32.1984 -32.1981 -32.0351 -32.0351 8.5110 8.5155 9.5311 9.5347 9.7671 9.7835 10.7070 10.7117 12.0823 12.0838 12.2124 12.2525 13.3207 13.3512 24.8230 24.8291 26.2867 26.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1227 PWs) bands (ev): -65.5086 -65.5086 -36.1058 -36.1054 -32.7760 -32.7735 -32.3189 -32.3168 -32.0529 -32.0527 8.3083 8.3086 9.4603 9.4639 9.7470 9.7539 10.8362 10.8402 12.0139 12.0180 13.2843 13.2954 18.4102 18.4152 19.4616 19.4681 22.5949 22.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1235 PWs) bands (ev): -65.5087 -65.5087 -36.1059 -36.1055 -32.7768 -32.7738 -32.3198 -32.3174 -32.0522 -32.0510 8.3230 8.3305 9.3165 9.3343 10.0608 10.1023 10.8362 10.8455 11.9909 12.0050 13.2957 13.3093 16.6520 16.6829 21.0807 21.1266 23.0521 23.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1230 PWs) bands (ev): -65.5086 -65.5086 -36.1060 -36.1056 -32.7777 -32.7753 -32.3209 -32.3190 -32.0497 -32.0485 8.3583 8.3658 9.1947 9.2043 10.7184 10.7589 10.8488 10.8644 11.9451 11.9743 13.3300 13.3512 14.7845 14.8284 22.3456 22.3912 24.5415 24.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674-0.3039 ( 1232 PWs) bands (ev): -65.5086 -65.5086 -36.1060 -36.1058 -32.7771 -32.7771 -32.3209 -32.3204 -32.0480 -32.0479 8.3785 8.3805 9.1500 9.1563 10.8391 10.8497 11.2458 11.2487 11.9216 11.9384 13.4218 13.4413 13.8158 13.8430 22.8445 22.8526 25.1887 25.1929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1232 PWs) bands (ev): -65.4898 -65.4898 -36.1525 -36.1520 -32.7669 -32.7627 -32.4082 -32.4044 -32.0587 -32.0585 8.0100 8.0103 9.0847 9.0887 10.2904 10.2927 11.7911 11.8083 12.1468 12.1702 14.4326 14.4671 18.3335 18.3555 19.9897 19.9974 22.0373 22.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1235 PWs) bands (ev): -65.4898 -65.4898 -36.1526 -36.1520 -32.7665 -32.7616 -32.4098 -32.4058 -32.0586 -32.0577 8.0121 8.0195 9.0236 9.0362 10.5184 10.5659 11.7518 11.7986 12.1652 12.2069 14.4524 14.4908 17.1758 17.2775 20.4109 20.4228 22.5642 22.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1233 PWs) bands (ev): -65.4898 -65.4898 -36.1525 -36.1520 -32.7645 -32.7605 -32.4124 -32.4092 -32.0576 -32.0567 8.0270 8.0345 8.9284 8.9372 11.0982 11.1561 11.7138 11.7707 12.2500 12.2801 14.4423 14.4944 15.6034 15.7186 20.8982 20.9199 22.6983 22.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3039 ( 1234 PWs) bands (ev): -65.4898 -65.4898 -36.1525 -36.1521 -32.7617 -32.7617 -32.4126 -32.4120 -32.0567 -32.0566 8.0401 8.0406 8.8846 8.8906 11.4655 11.4798 11.7515 11.7586 12.3659 12.3858 14.2844 14.2944 15.0237 15.0363 21.2400 21.2516 22.3564 22.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3365 0.1047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1242 PWs) bands (ev): -65.4828 -65.4828 -36.1703 -36.1697 -32.7640 -32.7589 -32.4408 -32.4361 -32.0607 -32.0604 7.8836 7.8840 8.9536 8.9576 10.5152 10.5167 11.7371 11.7485 12.7834 12.8131 15.0417 15.1142 17.4734 17.5315 20.8555 20.8605 22.1797 22.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1233 PWs) bands (ev): -65.4828 -65.4828 -36.1703 -36.1696 -32.7630 -32.7571 -32.4428 -32.4378 -32.0606 -32.0600 7.8841 7.8913 8.9088 8.9200 10.7171 10.7663 11.7117 11.7250 12.8161 12.8410 15.0579 15.1418 16.9357 17.0967 20.7923 20.8197 21.7044 21.7804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1238 PWs) bands (ev): -65.4828 -65.4828 -36.1702 -36.1697 -32.7596 -32.7549 -32.4461 -32.4422 -32.0602 -32.0596 7.8958 7.9031 8.8298 8.8383 11.2449 11.3023 11.6912 11.7009 12.8929 12.8972 14.8807 14.9476 16.1589 16.3289 20.6973 20.7656 20.9762 21.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3039 ( 1232 PWs) bands (ev): -65.4828 -65.4828 -36.1701 -36.1697 -32.7558 -32.7558 -32.4464 -32.4457 -32.0598 -32.0597 7.9078 7.9080 8.7908 8.7967 11.5189 11.5421 11.7919 11.7960 12.9403 12.9608 14.5218 14.5313 16.0613 16.0789 20.6086 20.6166 20.8216 20.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -65.5117 -65.5117 -36.0976 -36.0969 -32.7779 -32.7747 -32.2962 -32.2933 -32.0624 -32.0621 9.0808 9.1353 9.2365 9.3126 9.6378 9.6503 9.9845 10.0103 11.8665 11.8757 13.3791 13.3894 18.2818 18.2891 19.8277 19.8493 22.3674 22.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1240 PWs) bands (ev): -65.5117 -65.5117 -36.0976 -36.0971 -32.7784 -32.7758 -32.2965 -32.2943 -32.0618 -32.0598 9.1219 9.1863 9.2325 9.3146 9.5974 9.6299 10.1725 10.1985 11.8456 11.8606 13.3973 13.4054 16.6611 16.6656 21.4455 21.5068 22.7662 22.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1231 PWs) bands (ev): -65.5117 -65.5117 -36.0978 -36.0973 -32.7793 -32.7780 -32.2971 -32.2961 -32.0590 -32.0571 9.1701 9.2269 9.2590 9.3167 9.5534 9.5991 10.6928 10.7245 11.7951 11.8314 13.4442 13.4538 14.8201 14.8461 22.7213 22.7659 24.3634 24.3992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.3039 ( 1232 PWs) bands (ev): -65.5117 -65.5117 -36.0978 -36.0974 -32.7795 -32.7795 -32.2976 -32.2969 -32.0567 -32.0566 9.1843 9.2223 9.2944 9.3045 9.5384 9.5881 11.1274 11.1364 11.7672 11.7901 13.5444 13.5636 13.8688 13.9026 23.1575 23.1742 25.5572 25.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1240 PWs) bands (ev): -65.4919 -65.4919 -36.1451 -36.1442 -32.7687 -32.7623 -32.3844 -32.3785 -32.0792 -32.0785 8.8307 8.8328 9.3519 9.3634 10.1617 10.1775 10.6137 10.6260 11.4509 11.4600 14.6947 14.7201 19.4568 19.4613 19.9740 19.9892 20.8487 20.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1237 PWs) bands (ev): -65.4919 -65.4919 -36.1451 -36.1442 -32.7675 -32.7624 -32.3850 -32.3805 -32.0792 -32.0773 8.8223 8.8439 9.2790 9.3010 10.3871 10.4288 10.6335 10.6591 11.4271 11.4530 14.7259 14.7473 17.6913 17.7310 20.4118 20.4463 22.3062 22.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1236 PWs) bands (ev): -65.4918 -65.4918 -36.1450 -36.1443 -32.7650 -32.7627 -32.3862 -32.3846 -32.0780 -32.0762 8.8330 8.8591 9.1642 9.1909 10.5795 10.6168 10.9960 11.1253 11.3758 11.4867 14.7068 14.7255 15.9758 16.0183 20.8809 20.9167 23.7930 23.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.3039 ( 1236 PWs) bands (ev): -65.4918 -65.4918 -36.1450 -36.1444 -32.7633 -32.7633 -32.3872 -32.3862 -32.0767 -32.0764 8.8571 8.8645 9.1126 9.1282 10.6042 10.6214 11.2626 11.3104 11.6008 11.6209 14.4883 14.5066 15.4013 15.4142 21.1921 21.2151 23.9250 23.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1234 PWs) bands (ev): -65.4800 -65.4800 -36.1736 -36.1725 -32.7641 -32.7549 -32.4367 -32.4279 -32.0885 -32.0876 8.5999 8.6000 9.2297 9.2408 10.5973 10.6025 11.1442 11.1743 11.4822 11.5066 15.6120 15.6719 18.0865 18.1425 20.9816 21.1018 21.5552 21.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1237 PWs) bands (ev): -65.4800 -65.4800 -36.1736 -36.1725 -32.7618 -32.7543 -32.4374 -32.4308 -32.0887 -32.0875 8.5926 8.6086 9.1936 9.2007 10.7488 10.8076 11.1194 11.1927 11.4897 11.5500 15.6545 15.7083 17.7270 17.8331 20.3025 20.3660 21.9307 22.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1238 PWs) bands (ev): -65.4800 -65.4800 -36.1734 -36.1726 -32.7568 -32.7532 -32.4389 -32.4366 -32.0886 -32.0875 8.6025 8.6202 9.1042 9.1175 10.9361 10.9857 11.4049 11.4253 11.5601 11.6084 15.4329 15.4533 17.2386 17.3290 19.9451 19.9786 21.6410 21.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.3039 ( 1238 PWs) bands (ev): -65.4800 -65.4800 -36.1733 -36.1726 -32.7534 -32.7534 -32.4403 -32.4390 -32.0882 -32.0879 8.6218 8.6249 9.0528 9.0689 10.9585 10.9888 11.5187 11.5196 11.8027 11.8234 15.0557 15.0697 17.2165 17.2338 19.9110 19.9378 21.3492 21.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1228 PWs) bands (ev): -65.4789 -65.4789 -36.1743 -36.1730 -32.7641 -32.7533 -32.4319 -32.4213 -32.1035 -32.1022 9.3123 9.3232 9.4690 9.5000 10.4453 10.4680 10.6060 10.6421 10.8834 10.8837 15.7583 15.7986 18.6639 18.6907 20.2171 20.2967 21.8206 21.8513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 1237 PWs) bands (ev): -65.4790 -65.4790 -36.1742 -36.1730 -32.7613 -32.7531 -32.4321 -32.4245 -32.1038 -32.1021 9.2549 9.3396 9.4184 9.5121 10.4189 10.5073 10.6185 10.8324 10.9040 11.0288 15.8327 15.8592 18.4279 18.4402 19.5336 19.5413 22.4024 22.5398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2026 ( 1237 PWs) bands (ev): -65.4790 -65.4790 -36.1740 -36.1731 -32.7556 -32.7527 -32.4327 -32.4310 -32.1038 -32.1024 9.2202 9.3117 9.3603 9.4588 10.4296 10.5360 10.6359 10.7940 11.4191 11.4771 15.6771 15.6884 17.7254 17.7392 19.3894 19.4309 22.6934 22.8222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724-0.3039 ( 1236 PWs) bands (ev): -65.4790 -65.4790 -36.1739 -36.1731 -32.7526 -32.7526 -32.4344 -32.4329 -32.1034 -32.1030 9.2452 9.2493 9.3763 9.3874 10.4823 10.4973 10.6900 10.7272 11.7769 11.7857 15.3326 15.3460 17.5516 17.5666 19.5317 19.5659 22.6925 22.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1224 PWs) bands (ev): -65.4741 -65.4741 -36.1850 -36.1835 -32.7627 -32.7498 -32.4495 -32.4367 -32.1131 -32.1115 9.4620 9.4706 9.6176 9.6601 10.3774 10.3968 10.5978 10.6203 10.8814 10.8971 16.2879 16.3380 17.7668 17.7873 20.4394 20.5333 23.2288 23.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1013 ( 1233 PWs) bands (ev): -65.4742 -65.4742 -36.1849 -36.1836 -32.7593 -32.7495 -32.4496 -32.4403 -32.1133 -32.1121 9.4106 9.4848 9.5980 9.6648 10.2940 10.3561 10.6106 10.6824 11.0611 11.0774 16.4821 16.5155 17.5940 17.6237 20.2379 20.3140 22.4319 22.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2026 ( 1240 PWs) bands (ev): -65.4742 -65.4742 -36.1847 -36.1836 -32.7523 -32.7488 -32.4498 -32.4477 -32.1137 -32.1132 9.3830 9.4765 9.5248 9.6172 10.2437 10.3014 10.6437 10.6972 11.5128 11.5292 16.2563 16.2601 17.9297 17.9580 19.7984 19.8212 21.4159 21.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.3039 ( 1244 PWs) bands (ev): -65.4742 -65.4742 -36.1846 -36.1837 -32.7486 -32.7486 -32.4516 -32.4498 -32.1140 -32.1135 9.4154 9.4204 9.5188 9.5477 10.2443 10.2960 10.6634 10.6784 11.8076 11.8138 15.8547 15.8602 18.7029 18.7450 19.2504 19.2523 20.9761 20.9947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3566 ev ! total energy = -241.35035916 Ry Harris-Foulkes estimate = -241.35035915 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -123.90235097 Ry hartree contribution = 68.85219965 Ry xc contribution = -33.35073852 Ry ewald contribution = -152.94937581 Ry smearing contrib. (-TS) = -0.00009351 Ry convergence has been achieved in 9 iterations Writing output data file LiRh.save init_run : 4.02s CPU 23.28s WALL ( 1 calls) electrons : 32.89s CPU 36.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 4.23s WALL ( 1 calls) potinit : 0.59s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 27.48s CPU 28.38s WALL ( 10 calls) sum_band : 4.20s CPU 5.03s WALL ( 10 calls) v_of_rho : 0.35s CPU 1.29s WALL ( 10 calls) v_h : 0.02s CPU 0.05s WALL ( 10 calls) v_xc : 0.33s CPU 0.81s WALL ( 10 calls) newd : 0.67s CPU 1.00s WALL ( 10 calls) mix_rho : 0.40s CPU 1.51s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 1344 calls) cegterg : 26.37s CPU 26.42s WALL ( 640 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.44s WALL ( 640 calls) addusdens : 0.15s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 14.33s CPU 15.72s WALL ( 2265 calls) s_psi : 0.94s CPU 1.18s WALL ( 2265 calls) g_psi : 0.02s CPU 0.02s WALL ( 1561 calls) cdiaghg : 6.37s CPU 6.45s WALL ( 2137 calls) cegterg:over : 2.16s CPU 1.80s WALL ( 1561 calls) cegterg:upda : 0.08s CPU 0.17s WALL ( 1561 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 640 calls) Called by h_psi: h_psi:vloc : 12.09s CPU 12.89s WALL ( 2265 calls) h_psi:vnl : 2.23s CPU 2.80s WALL ( 2265 calls) add_vuspsi : 0.27s CPU 0.87s WALL ( 2265 calls) General routines calbec : 2.72s CPU 2.29s WALL ( 2905 calls) fft : 0.68s CPU 1.96s WALL ( 304 calls) ffts : 0.05s CPU 0.17s WALL ( 80 calls) fftw : 13.92s CPU 14.73s WALL ( 212684 calls) interpolate : 0.20s CPU 0.44s WALL ( 80 calls) Parallel routines fft_scatter : 10.68s CPU 11.60s WALL ( 213068 calls) PWSCF : 0m43.14s CPU 1m44.74s WALL This run was terminated on: 17:30:53 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=