Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:53:36 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 598 390 66 Max 29 22 7 602 405 69 Sum 1027 769 241 21595 14331 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.8304 a.u. unit-cell volume = 339.4919 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.830355 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 104, 44) NL pseudopotentials 0.11 Mb ( 52, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 602) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 104, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.99868, renormalised to 36.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 31.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -342.44037917 Ry Harris-Foulkes estimate = -343.98363133 Ry estimated scf accuracy < 1.77072958 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.0 secs total energy = -340.28111776 Ry Harris-Foulkes estimate = -348.15413095 Ry estimated scf accuracy < 34.81396795 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 3.4 total cpu time spent up to now is 14.5 secs total energy = -343.75497173 Ry Harris-Foulkes estimate = -343.91467155 Ry estimated scf accuracy < 0.58773918 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -343.76626391 Ry Harris-Foulkes estimate = -343.79738533 Ry estimated scf accuracy < 0.08479235 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.6 total cpu time spent up to now is 19.4 secs total energy = -343.78436581 Ry Harris-Foulkes estimate = -343.78603799 Ry estimated scf accuracy < 0.00516132 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 3.4 total cpu time spent up to now is 22.3 secs total energy = -343.78580415 Ry Harris-Foulkes estimate = -343.78596934 Ry estimated scf accuracy < 0.00034260 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 3.1 total cpu time spent up to now is 25.3 secs total energy = -343.78590598 Ry Harris-Foulkes estimate = -343.78596304 Ry estimated scf accuracy < 0.00024091 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 1.9 total cpu time spent up to now is 27.5 secs total energy = -343.78592015 Ry Harris-Foulkes estimate = -343.78592466 Ry estimated scf accuracy < 0.00001356 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 2.8 total cpu time spent up to now is 30.2 secs total energy = -343.78592310 Ry Harris-Foulkes estimate = -343.78592326 Ry estimated scf accuracy < 0.00000048 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.9 total cpu time spent up to now is 33.1 secs total energy = -343.78592319 Ry Harris-Foulkes estimate = -343.78592322 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): 0.8423 0.8423 9.3716 9.3716 9.6098 9.6098 9.6098 9.6098 10.0875 10.0875 10.0875 10.0875 10.5336 10.5336 10.5336 10.5336 10.6543 10.6543 12.2961 12.2961 12.2961 12.2961 12.7721 12.7721 12.7721 12.7721 12.9035 12.9035 13.2371 13.2371 13.2371 13.2371 15.0325 15.0325 16.3308 16.3308 16.8649 16.8649 16.8649 16.8649 17.9505 17.9505 18.0084 18.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1808 PWs) bands (ev): 1.0860 1.0860 8.9338 8.9338 9.3638 9.3638 9.4735 9.4735 10.3318 10.3318 10.3327 10.3327 10.4913 10.4913 10.5529 10.5529 10.6301 10.6301 12.2634 12.2634 12.2667 12.2667 12.5672 12.5672 12.6784 12.6784 12.7543 12.7543 13.1635 13.1635 13.1684 13.1684 14.8218 14.8218 15.9896 15.9896 16.2396 16.2396 16.4619 16.4619 18.0753 18.0753 18.2894 18.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1805 PWs) bands (ev): 1.7665 1.7665 7.5551 7.5551 9.1993 9.1993 9.3214 9.3214 10.4104 10.4104 10.5003 10.5003 10.5834 10.5834 10.8789 10.8789 10.8846 10.8846 12.1589 12.1589 12.1990 12.1990 12.2790 12.2790 12.4515 12.4515 12.4740 12.4740 12.9549 12.9549 12.9599 12.9599 13.6756 13.6756 15.9127 15.9127 15.9449 15.9449 16.0824 16.0824 17.7157 17.7157 17.8243 17.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 ( 1796 PWs) bands (ev): 2.6014 2.6014 6.1761 6.1761 9.1224 9.1224 9.2450 9.2450 10.4789 10.4789 10.5303 10.5303 10.5890 10.5890 11.3342 11.3342 11.4059 11.4059 12.0108 12.0108 12.1182 12.1182 12.1190 12.1190 12.2239 12.2239 12.2389 12.2389 12.6706 12.6706 12.7335 12.7335 12.8087 12.8087 15.8090 15.8090 15.9651 15.9651 16.0302 16.0302 17.2532 17.2532 17.2811 17.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.0583 ( 1808 PWs) bands (ev): 1.0860 1.0860 8.9338 8.9338 9.3638 9.3638 9.4735 9.4735 10.3318 10.3318 10.3327 10.3327 10.4913 10.4913 10.5529 10.5529 10.6301 10.6301 12.2634 12.2634 12.2667 12.2667 12.5672 12.5672 12.6784 12.6784 12.7543 12.7543 13.1635 13.1635 13.1684 13.1684 14.8218 14.8218 15.9896 15.9896 16.2396 16.2396 16.4619 16.4619 18.0753 18.0753 18.2894 18.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1796 PWs) bands (ev): 1.1664 1.1664 8.6978 8.6978 9.5074 9.5074 9.6677 9.6677 10.1932 10.1932 10.3507 10.3507 10.4203 10.4203 10.5616 10.5616 10.6440 10.6440 12.2007 12.2007 12.2775 12.2775 12.5367 12.5367 12.6036 12.6036 12.7172 12.7172 13.0994 13.0994 13.2299 13.2299 14.8569 14.8569 15.4876 15.4876 15.6151 15.6151 16.8389 16.8389 17.3698 17.3698 18.7484 18.7484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1791 PWs) bands (ev): 1.7004 1.7004 7.8987 7.8987 9.2324 9.2324 9.5148 9.5148 10.2957 10.2957 10.4863 10.4863 10.5723 10.5723 10.6715 10.6715 10.7406 10.7406 12.0921 12.0921 12.1724 12.1724 12.2827 12.2827 12.3798 12.3798 12.5576 12.5576 12.9713 12.9713 13.1191 13.1191 14.0781 14.0781 14.7906 14.7906 14.9573 14.9573 16.5815 16.5815 18.0317 18.0317 18.5399 18.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1791 PWs) bands (ev): 2.5121 2.5121 6.7025 6.7025 8.8628 8.8628 9.3465 9.3465 10.3347 10.3347 10.5406 10.5406 10.5950 10.5950 11.1351 11.1351 11.2071 11.2071 11.9164 11.9164 12.0187 12.0187 12.0931 12.0931 12.1799 12.1799 12.4314 12.4314 12.7465 12.7465 12.8679 12.8679 13.0581 13.0581 14.5452 14.5452 14.7775 14.7775 16.4289 16.4289 18.2566 18.2566 18.8846 18.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.5832 ( 1790 PWs) bands (ev): 2.8878 2.8878 6.1856 6.1856 8.7656 8.7656 9.2311 9.2311 10.3676 10.3676 10.5434 10.5434 10.6142 10.6142 11.2971 11.2971 11.5381 11.5381 11.8392 11.8392 11.9619 11.9619 12.0348 12.0348 12.1209 12.1209 12.2480 12.2480 12.6889 12.6889 12.7724 12.7724 12.8266 12.8266 14.4365 14.4365 14.9383 14.9383 16.3818 16.3818 18.1526 18.1526 18.5271 18.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 1795 PWs) bands (ev): 2.2335 2.2335 7.1245 7.1245 8.9249 8.9249 9.1954 9.1954 10.3557 10.3557 10.5227 10.5227 10.5868 10.5868 10.9348 10.9348 11.2027 11.2027 11.9648 11.9648 12.0465 12.0465 12.1939 12.1939 12.3332 12.3332 12.3618 12.3618 12.8759 12.8759 12.9160 12.9160 13.4023 13.4023 14.4420 14.4420 15.4265 15.4265 16.4478 16.4478 18.1070 18.1070 18.5403 18.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.2333 ( 1797 PWs) bands (ev): 1.4761 1.4761 8.2595 8.2595 9.2121 9.2121 9.4174 9.4174 10.3019 10.3019 10.4455 10.4455 10.5412 10.5412 10.6560 10.6560 10.7569 10.7569 12.1620 12.1620 12.2409 12.2409 12.3411 12.3411 12.4916 12.4916 12.6133 12.6133 13.0592 13.0592 13.0952 13.0952 14.5127 14.5127 14.7163 14.7163 16.1262 16.1262 16.5483 16.5483 17.9810 17.9810 18.6735 18.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1805 PWs) bands (ev): 1.7665 1.7665 7.5551 7.5551 9.1993 9.1993 9.3214 9.3214 10.4104 10.4104 10.5003 10.5003 10.5834 10.5834 10.8789 10.8789 10.8846 10.8846 12.1589 12.1589 12.1990 12.1990 12.2790 12.2790 12.4515 12.4515 12.4740 12.4740 12.9549 12.9549 12.9599 12.9599 13.6756 13.6756 15.9127 15.9127 15.9449 15.9449 16.0824 16.0824 17.7157 17.7157 17.8243 17.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299 0.0583 ( 1791 PWs) bands (ev): 1.7004 1.7004 7.8987 7.8987 9.2324 9.2324 9.5148 9.5148 10.2957 10.2957 10.4863 10.4863 10.5723 10.5723 10.6715 10.6715 10.7406 10.7406 12.0921 12.0921 12.1724 12.1724 12.2827 12.2827 12.3798 12.3798 12.5576 12.5576 12.9713 12.9713 13.1191 13.1191 14.0781 14.0781 14.7906 14.7906 14.9573 14.9573 16.5815 16.5815 18.0317 18.0317 18.5399 18.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1796 PWs) bands (ev): 2.0592 2.0592 7.5538 7.5538 9.6090 9.6090 9.8217 9.8217 10.0015 10.0015 10.3532 10.3532 10.5257 10.5257 10.5993 10.5993 10.6891 10.6891 11.9304 11.9304 11.9962 11.9962 12.1626 12.1626 12.2435 12.2435 12.4909 12.4909 12.9008 12.9008 13.2129 13.2129 13.8933 13.8933 14.0316 14.0316 14.0641 14.0641 16.0613 16.0613 16.8800 16.8800 20.5674 20.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9714 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1786 PWs) bands (ev): 2.7147 2.7147 7.0273 7.0273 8.8623 8.8623 9.6354 9.6354 9.9962 9.9962 10.5105 10.5105 10.6042 10.6042 10.7317 10.7317 11.0059 11.0059 11.7850 11.7850 11.8134 11.8134 12.0210 12.0210 12.1202 12.1202 12.4707 12.4707 12.7737 12.7737 13.0257 13.0257 13.2115 13.2115 13.6500 13.6500 13.7205 13.7205 16.1795 16.1795 17.5647 17.5647 20.7709 20.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.6415 ( 1790 PWs) bands (ev): 3.2007 3.2007 6.7834 6.7834 7.9198 7.9198 9.4304 9.4304 9.9507 9.9507 10.5699 10.5699 10.7105 10.7105 10.9740 10.9740 11.5648 11.5648 11.7551 11.7551 11.8114 11.8114 11.8894 11.8894 11.9956 11.9956 12.3830 12.3830 12.6186 12.6186 12.8421 12.8421 12.9315 12.9315 13.5918 13.5918 13.8378 13.8378 16.2353 16.2353 19.6217 19.6217 20.4631 20.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.4666 ( 1784 PWs) bands (ev): 2.9008 2.9008 6.9836 6.9836 7.9461 7.9461 9.2553 9.2553 10.1539 10.1539 10.5271 10.5271 10.7841 10.7841 10.9656 10.9656 11.5431 11.5431 11.7542 11.7542 11.8950 11.8950 12.0536 12.0536 12.0731 12.0731 12.2682 12.2682 12.8482 12.8482 12.9066 12.9066 13.1159 13.1159 13.6186 13.6186 14.3791 14.3791 16.3037 16.3037 19.7409 19.7409 20.1497 20.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.2916 ( 1795 PWs) bands (ev): 2.2335 2.2335 7.1245 7.1245 8.9249 8.9249 9.1954 9.1954 10.3557 10.3557 10.5227 10.5227 10.5868 10.5868 10.9348 10.9348 11.2027 11.2027 11.9648 11.9648 12.0465 12.0465 12.1939 12.1939 12.3332 12.3332 12.3618 12.3618 12.8759 12.8759 12.9160 12.9160 13.4023 13.4023 14.4420 14.4420 15.4265 15.4265 16.4478 16.4478 18.1070 18.1070 18.5403 18.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.1750 ( 1796 PWs) bands (ev): 2.6014 2.6014 6.1761 6.1761 9.1224 9.1224 9.2450 9.2450 10.4789 10.4789 10.5303 10.5303 10.5890 10.5890 11.3342 11.3342 11.4059 11.4059 12.0108 12.0108 12.1182 12.1182 12.1190 12.1190 12.2239 12.2239 12.2389 12.2389 12.6706 12.6706 12.7335 12.7335 12.8087 12.8087 15.8090 15.8090 15.9651 15.9651 16.0302 16.0302 17.2532 17.2532 17.2811 17.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.0000 ( 1791 PWs) bands (ev): 2.5121 2.5121 6.7025 6.7025 8.8628 8.8628 9.3465 9.3465 10.3347 10.3347 10.5406 10.5406 10.5950 10.5950 11.1351 11.1351 11.2071 11.2071 11.9164 11.9164 12.0187 12.0187 12.0931 12.0931 12.1799 12.1799 12.4314 12.4314 12.7465 12.7465 12.8679 12.8679 13.0581 13.0581 14.5452 14.5452 14.7775 14.7775 16.4289 16.4289 18.2566 18.2566 18.8846 18.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.1750 ( 1786 PWs) bands (ev): 2.7147 2.7147 7.0273 7.0273 8.8623 8.8623 9.6354 9.6354 9.9962 9.9962 10.5105 10.5105 10.6042 10.6042 10.7317 10.7317 11.0059 11.0059 11.7850 11.7850 11.8134 11.8134 12.0210 12.0210 12.1202 12.1202 12.4707 12.4707 12.7737 12.7737 13.0257 13.0257 13.2115 13.2115 13.6500 13.6500 13.7205 13.7205 16.1795 16.1795 17.5647 17.5647 20.7710 20.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949 0.3499 ( 1764 PWs) bands (ev): 3.1111 3.1111 6.7099 6.7099 9.5790 9.5790 9.6456 9.6456 9.7232 9.7232 9.9843 9.9843 10.6371 10.6371 10.7022 10.7022 10.9730 10.9730 11.5506 11.5506 11.6756 11.6756 12.0675 12.0675 12.1462 12.1462 12.4118 12.4118 12.7634 12.7634 12.9846 12.9846 12.9856 12.9856 13.2224 13.2224 13.4757 13.4757 15.9010 15.9010 16.7131 16.7131 23.0390 23.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.6999 ( 1782 PWs) bands (ev): 3.3467 3.3467 6.7247 6.7247 8.4518 8.4518 9.5780 9.5780 9.7072 9.7072 10.5167 10.5167 10.6312 10.6312 10.7435 10.7435 11.3210 11.3210 11.5145 11.5145 11.7001 11.7001 11.9738 11.9738 12.0886 12.0886 12.4889 12.4889 12.5712 12.5712 12.8138 12.8138 12.8906 12.8906 13.3255 13.3255 13.4575 13.4575 16.1101 16.1101 17.4117 17.4117 22.7892 22.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.5249 ( 1790 PWs) bands (ev): 3.2007 3.2007 6.7834 6.7834 7.9198 7.9198 9.4304 9.4304 9.9507 9.9507 10.5699 10.5699 10.7105 10.7105 10.9740 10.9740 11.5648 11.5648 11.7551 11.7551 11.8114 11.8114 11.8894 11.8894 11.9956 11.9956 12.3830 12.3830 12.6186 12.6186 12.8421 12.8421 12.9315 12.9315 13.5918 13.5918 13.8378 13.8378 16.2353 16.2353 19.6217 19.6217 20.4631 20.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.3499 ( 1790 PWs) bands (ev): 2.8878 2.8878 6.1856 6.1856 8.7656 8.7656 9.2311 9.2311 10.3676 10.3676 10.5434 10.5434 10.6142 10.6142 11.2971 11.2971 11.5381 11.5381 11.8392 11.8392 11.9619 11.9619 12.0348 12.0348 12.1209 12.1209 12.2480 12.2480 12.6889 12.6889 12.7724 12.7724 12.8266 12.8266 14.4365 14.4365 14.9383 14.9383 16.3818 16.3818 18.1526 18.1526 18.5271 18.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.1750 ( 1791 PWs) bands (ev): 1.7004 1.7004 7.8987 7.8987 9.2324 9.2324 9.5148 9.5148 10.2957 10.2957 10.4863 10.4863 10.5723 10.5723 10.6715 10.6715 10.7406 10.7406 12.0921 12.0921 12.1724 12.1724 12.2827 12.2827 12.3798 12.3798 12.5576 12.5576 12.9713 12.9713 13.1191 13.1191 14.0781 14.0781 14.7906 14.7906 14.9573 14.9573 16.5815 16.5815 18.0317 18.0318 18.5399 18.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9244 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1797 PWs) bands (ev): 1.4761 1.4761 8.2595 8.2595 9.2121 9.2121 9.4174 9.4174 10.3019 10.3019 10.4455 10.4455 10.5412 10.5412 10.6560 10.6560 10.7569 10.7569 12.1620 12.1620 12.2409 12.2409 12.3411 12.3411 12.4916 12.4916 12.6133 12.6133 13.0592 13.0592 13.0952 13.0952 14.5127 14.5127 14.7163 14.7163 16.1262 16.1262 16.5483 16.5483 17.9810 17.9810 18.6735 18.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1793 PWs) bands (ev): 2.3092 2.3092 7.3378 7.3378 8.8868 8.8868 9.2590 9.2590 10.3316 10.3316 10.4735 10.4735 10.6109 10.6109 10.7936 10.7936 11.0430 11.0430 11.9273 11.9273 11.9600 11.9600 12.1396 12.1396 12.2173 12.2173 12.4615 12.4615 12.8620 12.8620 13.0125 13.0125 13.6915 13.6915 13.8572 13.8572 14.2357 14.2357 17.1095 17.1095 18.1491 18.1491 18.3752 18.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2474-0.6999 ( 1786 PWs) bands (ev): 2.9970 2.9970 6.7363 6.7363 8.2722 8.2722 9.1670 9.1670 10.1871 10.1871 10.5771 10.5771 10.6589 10.6589 11.0190 11.0190 11.4159 11.4159 11.8234 11.8234 11.8711 11.8711 11.9834 11.9834 12.0503 12.0503 12.3685 12.3685 12.6862 12.6862 12.8913 12.8913 12.9745 12.9745 13.7848 13.7848 13.9324 13.9324 17.3614 17.3614 17.9819 17.9819 19.9482 19.9483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.2333 ( 1791 PWs) bands (ev): 2.5121 2.5121 6.7025 6.7025 8.8628 8.8628 9.3465 9.3465 10.3347 10.3347 10.5406 10.5406 10.5950 10.5950 11.1351 11.1351 11.2071 11.2071 11.9164 11.9164 12.0187 12.0187 12.0931 12.0931 12.1799 12.1799 12.4314 12.4314 12.7465 12.7465 12.8679 12.8679 13.0581 13.0581 14.5452 14.5452 14.7775 14.7775 16.4289 16.4289 18.2566 18.2566 18.8846 18.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.0583 ( 1795 PWs) bands (ev): 2.2335 2.2335 7.1245 7.1245 8.9249 8.9249 9.1954 9.1954 10.3557 10.3557 10.5227 10.5227 10.5868 10.5868 10.9348 10.9348 11.2027 11.2027 11.9648 11.9648 12.0465 12.0465 12.1939 12.1939 12.3332 12.3332 12.3618 12.3618 12.8759 12.8759 12.9160 12.9160 13.4023 13.4023 14.4420 14.4420 15.4265 15.4265 16.4478 16.4478 18.1070 18.1070 18.5403 18.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.1166 ( 1793 PWs) bands (ev): 2.3092 2.3092 7.3378 7.3378 8.8868 8.8868 9.2590 9.2590 10.3316 10.3316 10.4735 10.4735 10.6109 10.6109 10.7936 10.7936 11.0430 11.0430 11.9273 11.9273 11.9600 11.9600 12.1396 12.1396 12.2173 12.2173 12.4615 12.4615 12.8620 12.8620 13.0125 13.0125 13.6915 13.6915 13.8572 13.8572 14.2357 14.2357 17.1095 17.1095 18.1491 18.1491 18.3752 18.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.2916 ( 1786 PWs) bands (ev): 2.7147 2.7147 7.0273 7.0273 8.8623 8.8623 9.6354 9.6354 9.9962 9.9962 10.5105 10.5105 10.6042 10.6042 10.7317 10.7317 11.0059 11.0059 11.7850 11.7850 11.8134 11.8134 12.0210 12.0210 12.1202 12.1202 12.4707 12.4707 12.7737 12.7737 13.0257 13.0257 13.2115 13.2115 13.6500 13.6500 13.7205 13.7205 16.1795 16.1795 17.5647 17.5647 20.7709 20.7709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.7582 ( 1780 PWs) bands (ev): 3.2131 3.2131 6.9060 6.9060 8.4903 8.4903 8.8596 8.8596 10.1543 10.1543 10.5562 10.5562 10.6621 10.6621 10.7365 10.7365 11.2951 11.2951 11.6492 11.6492 11.8221 11.8221 11.9104 11.9104 12.0974 12.0974 12.4499 12.4499 12.6187 12.6187 12.8398 12.8398 12.9824 12.9824 13.4042 13.4042 13.5032 13.5032 16.8234 16.8234 17.8105 17.8105 20.3486 20.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.5832 ( 1785 PWs) bands (ev): 3.3500 3.3500 7.3114 7.3114 7.4905 7.4905 8.8392 8.8392 10.1006 10.1006 10.6155 10.6155 10.7402 10.7402 10.8374 10.8374 11.4692 11.4692 11.7219 11.7219 11.8438 11.8438 11.9395 11.9395 12.0456 12.0456 12.3835 12.3835 12.5852 12.5852 12.6753 12.6753 12.9989 12.9989 13.4664 13.4664 13.5198 13.5198 17.3202 17.3202 19.4459 19.4459 19.7665 19.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124-0.4082 ( 1786 PWs) bands (ev): 2.9970 2.9970 6.7363 6.7363 8.2722 8.2722 9.1670 9.1670 10.1871 10.1871 10.5771 10.5771 10.6589 10.6589 11.0190 11.0190 11.4159 11.4159 11.8234 11.8234 11.8711 11.8711 11.9834 11.9834 12.0503 12.0503 12.3685 12.3685 12.6862 12.6862 12.8913 12.8913 12.9745 12.9745 13.7848 13.7848 13.9324 13.9324 17.3614 17.3614 17.9819 17.9819 19.9482 19.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.1166 ( 1790 PWs) bands (ev): 2.8878 2.8878 6.1856 6.1856 8.7656 8.7656 9.2311 9.2311 10.3676 10.3676 10.5434 10.5434 10.6142 10.6142 11.2971 11.2971 11.5381 11.5381 11.8392 11.8392 11.9619 11.9619 12.0348 12.0348 12.1209 12.1209 12.2480 12.2480 12.6889 12.6889 12.7724 12.7724 12.8266 12.8266 14.4365 14.4365 14.9383 14.9383 16.3818 16.3818 18.1526 18.1526 18.5271 18.5271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.4666 ( 1786 PWs) bands (ev): 2.9970 2.9970 6.7363 6.7363 8.2722 8.2722 9.1670 9.1670 10.1871 10.1871 10.5771 10.5771 10.6589 10.6589 11.0190 11.0190 11.4159 11.4159 11.8234 11.8234 11.8711 11.8711 11.9834 11.9834 12.0503 12.0503 12.3685 12.3685 12.6862 12.6862 12.8913 12.8913 12.9745 12.9745 13.7848 13.7848 13.9324 13.9324 17.3614 17.3614 17.9819 17.9819 19.9482 19.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.6415 ( 1780 PWs) bands (ev): 3.2131 3.2131 6.9060 6.9060 8.4903 8.4903 8.8596 8.8596 10.1543 10.1543 10.5562 10.5562 10.6621 10.6621 10.7365 10.7365 11.2951 11.2951 11.6492 11.6492 11.8221 11.8221 11.9104 11.9104 12.0974 12.0974 12.4499 12.4499 12.6187 12.6187 12.8398 12.8398 12.9824 12.9824 13.4042 13.4042 13.5032 13.5032 16.8234 16.8234 17.8105 17.8105 20.3486 20.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774-0.4082 ( 1782 PWs) bands (ev): 3.3467 3.3467 6.7247 6.7247 8.4518 8.4518 9.5780 9.5780 9.7072 9.7072 10.5167 10.5167 10.6312 10.6312 10.7435 10.7435 11.3210 11.3210 11.5145 11.5145 11.7001 11.7001 11.9738 11.9738 12.0886 12.0886 12.4889 12.4889 12.5712 12.5712 12.8138 12.8138 12.8906 12.8906 13.3255 13.3255 13.4575 13.4575 16.1101 16.1101 17.4117 17.4117 22.7892 22.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.0583 ( 1790 PWs) bands (ev): 3.2007 3.2007 6.7834 6.7834 7.9198 7.9198 9.4304 9.4304 9.9507 9.9507 10.5699 10.5699 10.7105 10.7105 10.9740 10.9740 11.5648 11.5648 11.7551 11.7551 11.8114 11.8114 11.8894 11.8894 11.9956 11.9956 12.3830 12.3830 12.6186 12.6186 12.8421 12.8421 12.9315 12.9315 13.5918 13.5918 13.8378 13.8378 16.2353 16.2353 19.6217 19.6217 20.4630 20.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.2333 ( 1786 PWs) bands (ev): 2.9970 2.9970 6.7363 6.7363 8.2722 8.2722 9.1670 9.1670 10.1871 10.1871 10.5771 10.5771 10.6589 10.6589 11.0190 11.0190 11.4159 11.4159 11.8234 11.8234 11.8711 11.8711 11.9834 11.9834 12.0503 12.0503 12.3685 12.3685 12.6862 12.6862 12.8913 12.8913 12.9745 12.9745 13.7848 13.7848 13.9324 13.9324 17.3614 17.3614 17.9819 17.9819 19.9482 19.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.6598 0.4082 ( 1784 PWs) bands (ev): 2.9008 2.9008 6.9836 6.9836 7.9461 7.9461 9.2553 9.2553 10.1539 10.1539 10.5271 10.5271 10.7841 10.7841 10.9656 10.9656 11.5431 11.5431 11.7542 11.7542 11.8950 11.8950 12.0536 12.0536 12.0731 12.0731 12.2682 12.2682 12.8482 12.8482 12.9066 12.9066 13.1159 13.1159 13.6186 13.6186 14.3791 14.3791 16.3037 16.3037 19.7409 19.7409 20.1497 20.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1785 PWs) bands (ev): 3.3500 3.3500 7.3114 7.3114 7.4905 7.4905 8.8392 8.8392 10.1006 10.1006 10.6155 10.6155 10.7402 10.7402 10.8374 10.8374 11.4692 11.4692 11.7219 11.7219 11.8438 11.8438 11.9395 11.9395 12.0456 12.0456 12.3835 12.3835 12.5852 12.5852 12.6753 12.6753 12.9989 12.9989 13.4664 13.4664 13.5198 13.5198 17.3202 17.3202 19.4459 19.4459 19.7665 19.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.1121 ev ! total energy = -343.78592320 Ry Harris-Foulkes estimate = -343.78592320 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.22753167 Ry hartree contribution = 86.48933209 Ry xc contribution = -140.94078445 Ry ewald contribution = -220.10689632 Ry smearing contrib. (-TS) = -0.00004286 Ry convergence has been achieved in 11 iterations Writing output data file CuNi2Sb.save init_run : 1.11s CPU 1.25s WALL ( 1 calls) electrons : 29.40s CPU 31.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.91s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.98s CPU 25.52s WALL ( 11 calls) sum_band : 4.75s CPU 4.81s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.02s WALL ( 12 calls) newd : 0.66s CPU 0.67s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 1012 calls) cegterg : 22.92s CPU 23.43s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.96s WALL ( 484 calls) addusdens : 0.24s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 12.89s CPU 13.22s WALL ( 1904 calls) s_psi : 1.18s CPU 1.25s WALL ( 1904 calls) g_psi : 0.02s CPU 0.02s WALL ( 1376 calls) cdiaghg : 7.83s CPU 7.92s WALL ( 1860 calls) cegterg:over : 0.55s CPU 0.58s WALL ( 1376 calls) cegterg:upda : 0.39s CPU 0.39s WALL ( 1376 calls) cegterg:last : 0.14s CPU 0.18s WALL ( 484 calls) cdiaghg:chol : 0.41s CPU 0.44s WALL ( 1860 calls) cdiaghg:inve : 0.22s CPU 0.22s WALL ( 1860 calls) cdiaghg:para : 0.45s CPU 0.46s WALL ( 3720 calls) Called by h_psi: h_psi:vloc : 10.38s CPU 10.65s WALL ( 1904 calls) h_psi:vnl : 2.48s CPU 2.55s WALL ( 1904 calls) add_vuspsi : 1.37s CPU 1.42s WALL ( 1904 calls) General routines calbec : 1.46s CPU 1.49s WALL ( 2388 calls) fft : 0.05s CPU 0.05s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 11.64s CPU 11.90s WALL ( 277164 calls) interpolate : 0.02s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 5.81s CPU 5.99s WALL ( 277612 calls) PWSCF : 34.22s CPU 38.20s WALL This run was terminated on: 17:54:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=