Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:19 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 65 31 9 2077 683 107 Max 66 32 11 2079 703 111 Sum 2347 1135 337 74825 24933 3943 bravais-lattice index = 14 lattice parameter (alat) = 8.9421 a.u. unit-cell volume = 505.5968 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 424.0000 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)= 8.942105 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 In 13.00 114.81800 In( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 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: 74825 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 24933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 56) NL pseudopotentials 0.19 Mb ( 92, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2079) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 184, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99429, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.6 secs total energy = -408.21693143 Ry Harris-Foulkes estimate = -408.53437948 Ry estimated scf accuracy < 0.42147074 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.7 secs total energy = -408.30079148 Ry Harris-Foulkes estimate = -408.65947002 Ry estimated scf accuracy < 0.76295512 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 5.2 total cpu time spent up to now is 30.9 secs total energy = -408.42775698 Ry Harris-Foulkes estimate = -408.43035382 Ry estimated scf accuracy < 0.00436666 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.49E-06, avg # of iterations = 6.2 total cpu time spent up to now is 39.9 secs total energy = -408.43319174 Ry Harris-Foulkes estimate = -408.43431476 Ry estimated scf accuracy < 0.00228458 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 4.7 total cpu time spent up to now is 45.6 secs total energy = -408.43348189 Ry Harris-Foulkes estimate = -408.43365006 Ry estimated scf accuracy < 0.00041216 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-07, avg # of iterations = 3.4 total cpu time spent up to now is 51.7 secs total energy = -408.43358653 Ry Harris-Foulkes estimate = -408.43358870 Ry estimated scf accuracy < 0.00000649 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 5.2 total cpu time spent up to now is 60.8 secs total energy = -408.43359192 Ry Harris-Foulkes estimate = -408.43359566 Ry estimated scf accuracy < 0.00000869 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 66.3 secs total energy = -408.43359360 Ry Harris-Foulkes estimate = -408.43359369 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 4.8 total cpu time spent up to now is 74.3 secs total energy = -408.43359373 Ry Harris-Foulkes estimate = -408.43359374 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 3.8 total cpu time spent up to now is 80.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -35.3839 -35.3839 -14.3593 -14.3593 -13.8526 -13.8526 -13.8526 -13.8526 -0.5722 -0.5722 -0.5722 -0.5722 0.2480 0.2480 0.2730 0.2730 0.2730 0.2730 4.8165 4.8165 8.2977 8.2977 8.2977 8.2977 8.5050 8.5050 8.5050 8.5050 9.1013 9.1013 10.2921 10.2921 10.2921 10.2921 10.9241 10.9241 11.2571 11.2571 11.2571 11.2571 13.8605 13.8605 14.5405 14.5405 14.5405 14.5405 16.0615 16.0615 16.5227 16.5227 16.5227 16.5227 16.9419 16.9419 17.6108 17.6109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9988 0.9988 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 ( 3098 PWs) bands (ev): -35.3838 -35.3838 -14.3596 -14.3596 -13.8538 -13.8538 -13.8526 -13.8526 -0.5717 -0.5717 -0.5709 -0.5709 0.2486 0.2486 0.2739 0.2739 0.2767 0.2767 5.0526 5.0526 8.2869 8.2869 8.3083 8.3083 8.5662 8.5662 8.5877 8.5877 9.1330 9.1330 10.2664 10.2664 10.2668 10.2668 10.8662 10.8662 11.0278 11.0278 11.1157 11.1157 12.9982 12.9982 14.2411 14.2411 14.6314 14.6314 16.2271 16.2271 16.2870 16.2870 16.2912 16.2912 17.1990 17.1990 18.1896 18.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.5141 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 ( 3104 PWs) bands (ev): -35.3836 -35.3836 -14.3604 -14.3604 -13.8566 -13.8566 -13.8528 -13.8528 -0.5713 -0.5713 -0.5685 -0.5685 0.2499 0.2499 0.2753 0.2753 0.2843 0.2843 5.7144 5.7144 8.3033 8.3033 8.3781 8.3781 8.6934 8.6934 8.7510 8.7510 9.2362 9.2362 10.1785 10.1785 10.2019 10.2019 10.4194 10.4194 10.6903 10.6903 10.8024 10.8024 11.3801 11.3801 14.3960 14.3960 14.6971 14.6971 15.8095 15.8095 16.1447 16.1447 16.1477 16.1477 17.1977 17.1977 18.6749 18.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 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 ( 3115 PWs) bands (ev): -35.3834 -35.3834 -14.3610 -14.3610 -13.8588 -13.8588 -13.8529 -13.8529 -0.5712 -0.5712 -0.5666 -0.5666 0.2510 0.2510 0.2765 0.2765 0.2903 0.2903 6.5689 6.5689 8.2197 8.2197 8.4660 8.4660 8.8265 8.8265 8.8844 8.8844 9.2403 9.2403 9.6554 9.6554 10.1200 10.1200 10.1389 10.1389 10.3423 10.3423 10.5426 10.5426 10.7439 10.7439 14.4260 14.4260 14.5957 14.5957 15.6249 15.6249 16.2719 16.2719 16.3701 16.3701 16.3718 16.3718 18.1490 18.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9358 0.9358 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 ( 3098 PWs) bands (ev): -35.3838 -35.3838 -14.3596 -14.3596 -13.8538 -13.8538 -13.8526 -13.8526 -0.5717 -0.5717 -0.5709 -0.5709 0.2486 0.2486 0.2739 0.2739 0.2767 0.2767 5.0526 5.0526 8.2869 8.2869 8.3083 8.3083 8.5662 8.5662 8.5877 8.5877 9.1330 9.1330 10.2664 10.2664 10.2668 10.2668 10.8662 10.8662 11.0278 11.0278 11.1157 11.1157 12.9982 12.9982 14.2411 14.2411 14.6314 14.6314 16.2271 16.2271 16.2870 16.2870 16.2912 16.2912 17.1990 17.1990 18.1896 18.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5141 0.5141 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 ( 3123 PWs) bands (ev): -35.3838 -35.3838 -14.3598 -14.3598 -13.8540 -13.8540 -13.8530 -13.8530 -0.5730 -0.5730 -0.5700 -0.5700 0.2482 0.2482 0.2755 0.2755 0.2758 0.2758 5.1294 5.1294 8.1768 8.1768 8.4070 8.4070 8.5342 8.5342 8.6544 8.6544 9.1543 9.1543 10.2559 10.2559 10.2611 10.2611 10.7619 10.7619 10.9059 10.9059 11.2387 11.2387 13.5133 13.5133 13.8418 13.8418 14.1381 14.1381 15.4496 15.4496 16.4125 16.4125 16.8057 16.8057 17.3103 17.3103 18.3730 18.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 3112 PWs) bands (ev): -35.3836 -35.3836 -14.3603 -14.3603 -13.8560 -13.8560 -13.8532 -13.8532 -0.5729 -0.5729 -0.5682 -0.5682 0.2488 0.2488 0.2764 0.2764 0.2816 0.2816 5.6432 5.6432 8.1130 8.1130 8.4989 8.4989 8.6117 8.6117 8.7952 8.7952 9.2694 9.2694 10.1341 10.1341 10.2008 10.2008 10.3929 10.3929 10.7779 10.7779 11.0231 11.0231 12.1696 12.1696 13.8125 13.8125 14.1785 14.1785 15.2088 15.2088 16.2792 16.2792 16.7809 16.7809 17.4656 17.4656 17.9978 17.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4666 ( 3095 PWs) bands (ev): -35.3834 -35.3834 -14.3609 -14.3609 -13.8580 -13.8580 -13.8534 -13.8534 -0.5719 -0.5719 -0.5671 -0.5671 0.2502 0.2502 0.2773 0.2773 0.2875 0.2875 6.4359 6.4359 8.1494 8.1494 8.5584 8.5584 8.7028 8.7028 8.9258 8.9258 9.3608 9.3608 9.7111 9.7111 10.0818 10.0818 10.2742 10.2742 10.5044 10.5044 10.6496 10.6496 11.0431 11.0431 13.8150 13.8150 14.0692 14.0692 15.5353 15.5353 16.3199 16.3199 16.4099 16.4099 16.8255 16.8255 17.6271 17.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3128 PWs) bands (ev): -35.3834 -35.3834 -14.3612 -14.3612 -13.8588 -13.8588 -13.8536 -13.8536 -0.5716 -0.5716 -0.5673 -0.5673 0.2508 0.2508 0.2771 0.2771 0.2890 0.2890 6.8239 6.8239 8.2312 8.2312 8.4875 8.4875 8.7441 8.7441 8.9734 8.9734 9.2235 9.2235 9.5513 9.5513 10.0476 10.0476 10.2023 10.2023 10.3781 10.3781 10.5662 10.5662 10.8113 10.8113 13.4609 13.4609 14.4225 14.4225 15.7263 15.7263 16.2120 16.2120 16.3188 16.3188 16.9644 16.9644 17.3113 17.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3100 PWs) bands (ev): -35.3835 -35.3835 -14.3607 -14.3607 -13.8574 -13.8574 -13.8534 -13.8534 -0.5716 -0.5716 -0.5677 -0.5677 0.2504 0.2504 0.2767 0.2767 0.2860 0.2860 6.1592 6.1592 8.2429 8.2429 8.5032 8.5032 8.7036 8.7036 8.8700 8.8700 9.3359 9.3359 9.9166 9.9166 10.1063 10.1063 10.2196 10.2196 10.4786 10.4786 10.6616 10.6616 11.4646 11.4646 13.1721 13.1721 14.9287 14.9287 15.8292 15.8292 16.2940 16.2940 16.4640 16.4640 16.8624 16.8624 17.5527 17.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.2333 ( 3108 PWs) bands (ev): -35.3837 -35.3837 -14.3601 -14.3601 -13.8553 -13.8553 -13.8530 -13.8530 -0.5721 -0.5721 -0.5692 -0.5692 0.2492 0.2492 0.2753 0.2753 0.2803 0.2803 5.4288 5.4288 8.2240 8.2240 8.4013 8.4013 8.6123 8.6123 8.7147 8.7147 9.2125 9.2125 10.2091 10.2091 10.2326 10.2326 10.6218 10.6218 10.8070 10.8070 10.9006 10.9006 12.5179 12.5179 13.2835 13.2835 15.0682 15.0682 15.7229 15.7229 16.2713 16.2713 16.7429 16.7429 17.5199 17.5199 17.9938 17.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3104 PWs) bands (ev): -35.3836 -35.3836 -14.3604 -14.3604 -13.8566 -13.8566 -13.8528 -13.8528 -0.5713 -0.5713 -0.5685 -0.5685 0.2499 0.2499 0.2753 0.2753 0.2843 0.2843 5.7144 5.7144 8.3033 8.3033 8.3781 8.3781 8.6934 8.6934 8.7510 8.7510 9.2362 9.2362 10.1785 10.1785 10.2019 10.2019 10.4194 10.4194 10.6903 10.6903 10.8024 10.8024 11.3801 11.3801 14.3960 14.3960 14.6971 14.6971 15.8095 15.8095 16.1447 16.1447 16.1477 16.1477 17.1977 17.1977 18.6748 18.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 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 ( 3112 PWs) bands (ev): -35.3836 -35.3836 -14.3603 -14.3603 -13.8560 -13.8560 -13.8532 -13.8532 -0.5729 -0.5729 -0.5682 -0.5682 0.2488 0.2488 0.2764 0.2764 0.2816 0.2816 5.6432 5.6432 8.1130 8.1130 8.4989 8.4989 8.6117 8.6117 8.7952 8.7952 9.2694 9.2694 10.1341 10.1341 10.2008 10.2008 10.3929 10.3929 10.7779 10.7779 11.0231 11.0231 12.1696 12.1696 13.8125 13.8125 14.1785 14.1785 15.2088 15.2088 16.2792 16.2792 16.7809 16.7809 17.4656 17.4656 17.9978 17.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2333 ( 3086 PWs) bands (ev): -35.3835 -35.3835 -14.3605 -14.3605 -13.8566 -13.8566 -13.8536 -13.8536 -0.5748 -0.5748 -0.5669 -0.5669 0.2471 0.2471 0.2777 0.2777 0.2835 0.2835 5.9774 5.9774 7.9087 7.9087 8.5646 8.5646 8.6383 8.6383 8.9021 8.9021 9.3924 9.3924 9.8844 9.8844 10.2208 10.2208 10.2884 10.2884 10.7942 10.7942 11.2203 11.2203 13.1142 13.1142 13.1893 13.1893 13.5328 13.5328 13.6848 13.6848 16.1618 16.1618 17.0006 17.0006 17.3821 17.3821 17.4288 17.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 3109 PWs) bands (ev): -35.3834 -35.3834 -14.3610 -14.3610 -13.8579 -13.8579 -13.8541 -13.8541 -0.5751 -0.5751 -0.5671 -0.5671 0.2470 0.2470 0.2770 0.2770 0.2870 0.2870 6.5872 6.5872 7.8740 7.8740 8.5876 8.5876 8.6554 8.6554 8.9924 8.9924 9.5308 9.5308 9.7018 9.7018 10.0908 10.0908 10.3557 10.3557 10.7026 10.7026 10.9825 10.9825 11.8322 11.8322 12.9009 12.9009 13.3794 13.3794 14.2000 14.2000 16.1381 16.1381 16.6288 16.6288 16.9141 16.9141 17.0390 17.0390 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 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 0.3299-0.6415 ( 3106 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8582 -13.8582 -13.8547 -13.8547 -0.5730 -0.5730 -0.5681 -0.5681 0.2493 0.2493 0.2774 0.2774 0.2877 0.2877 7.0242 7.0242 8.1317 8.1317 8.4501 8.4501 8.7154 8.7154 8.9698 8.9698 9.4698 9.4698 9.6314 9.6314 10.0069 10.0069 10.4523 10.4523 10.5800 10.5800 10.7703 10.7703 10.9441 10.9441 12.3717 12.3717 13.8668 13.8668 14.6907 14.6907 16.2903 16.2903 16.3964 16.3964 16.7333 16.7333 16.8406 16.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3124 PWs) bands (ev): -35.3834 -35.3834 -14.3612 -14.3612 -13.8580 -13.8580 -13.8545 -13.8545 -0.5717 -0.5717 -0.5685 -0.5685 0.2505 0.2505 0.2776 0.2776 0.2864 0.2864 6.7562 6.7562 8.3230 8.3230 8.5338 8.5338 8.7106 8.7106 9.0091 9.0091 9.2655 9.2655 9.5605 9.5605 10.0124 10.0124 10.2869 10.2869 10.3890 10.3890 10.5933 10.5933 11.6754 11.6754 12.0482 12.0482 14.4938 14.4938 15.3858 15.3858 16.0288 16.0288 16.5264 16.5264 16.7429 16.7429 17.3577 17.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3299-0.2916 ( 3100 PWs) bands (ev): -35.3835 -35.3835 -14.3607 -14.3607 -13.8574 -13.8574 -13.8534 -13.8534 -0.5716 -0.5716 -0.5677 -0.5677 0.2504 0.2504 0.2767 0.2767 0.2860 0.2860 6.1592 6.1592 8.2429 8.2429 8.5032 8.5032 8.7036 8.7036 8.8700 8.8700 9.3359 9.3359 9.9166 9.9166 10.1063 10.1063 10.2196 10.2196 10.4786 10.4786 10.6616 10.6616 11.4646 11.4646 13.1721 13.1721 14.9287 14.9287 15.8292 15.8292 16.2940 16.2940 16.4640 16.4640 16.8624 16.8624 17.5527 17.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.1750 ( 3115 PWs) bands (ev): -35.3834 -35.3834 -14.3610 -14.3610 -13.8588 -13.8588 -13.8529 -13.8529 -0.5712 -0.5712 -0.5666 -0.5666 0.2510 0.2510 0.2765 0.2765 0.2903 0.2903 6.5689 6.5689 8.2197 8.2197 8.4660 8.4660 8.8265 8.8265 8.8844 8.8844 9.2403 9.2403 9.6554 9.6554 10.1200 10.1200 10.1389 10.1389 10.3423 10.3423 10.5426 10.5426 10.7439 10.7439 14.4260 14.4260 14.5957 14.5957 15.6249 15.6249 16.2719 16.2719 16.3701 16.3701 16.3718 16.3718 18.1490 18.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9358 0.9358 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 ( 3095 PWs) bands (ev): -35.3834 -35.3834 -14.3609 -14.3609 -13.8580 -13.8580 -13.8534 -13.8534 -0.5719 -0.5719 -0.5671 -0.5671 0.2502 0.2502 0.2773 0.2773 0.2875 0.2875 6.4359 6.4359 8.1494 8.1494 8.5584 8.5584 8.7028 8.7028 8.9258 8.9258 9.3608 9.3608 9.7111 9.7111 10.0818 10.0818 10.2742 10.2742 10.5044 10.5044 10.6496 10.6496 11.0431 11.0431 13.8150 13.8150 14.0692 14.0692 15.5353 15.5353 16.3199 16.3199 16.4099 16.4099 16.8255 16.8255 17.6271 17.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3109 PWs) bands (ev): -35.3834 -35.3834 -14.3610 -14.3610 -13.8579 -13.8579 -13.8541 -13.8541 -0.5751 -0.5751 -0.5671 -0.5671 0.2470 0.2470 0.2770 0.2770 0.2870 0.2870 6.5872 6.5872 7.8740 7.8740 8.5876 8.5876 8.6554 8.6554 8.9924 8.9924 9.5308 9.5308 9.7018 9.7018 10.0908 10.0908 10.3557 10.3557 10.7026 10.7026 10.9825 10.9825 11.8322 11.8322 12.9009 12.9009 13.3794 13.3794 14.2000 14.2000 16.1381 16.1381 16.6288 16.6288 16.9141 16.9141 17.0390 17.0390 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 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 0.4949 0.3499 ( 3114 PWs) bands (ev): -35.3833 -35.3833 -14.3612 -14.3612 -13.8586 -13.8586 -13.8542 -13.8542 -0.5774 -0.5774 -0.5671 -0.5671 0.2444 0.2444 0.2746 0.2746 0.2906 0.2906 6.9237 6.9237 7.7004 7.7004 8.5658 8.5658 8.6154 8.6154 9.1537 9.1537 9.5637 9.5637 9.7530 9.7530 10.1193 10.1193 10.2308 10.2308 10.7539 10.7539 11.2710 11.2710 12.1527 12.1527 12.7227 12.7227 13.0195 13.0195 13.1662 13.1662 15.9544 15.9544 16.5275 16.5275 16.5838 16.5838 16.9783 16.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.6999 ( 3106 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8585 -13.8585 -13.8546 -13.8546 -0.5762 -0.5762 -0.5676 -0.5676 0.2458 0.2458 0.2751 0.2751 0.2902 0.2902 7.1181 7.1181 7.8090 7.8090 8.4797 8.4797 8.6662 8.6662 9.0889 9.0889 9.5876 9.5876 9.7658 9.7658 10.0400 10.0400 10.4696 10.4696 10.7319 10.7319 11.0349 11.0349 11.6783 11.6783 11.9311 11.9311 13.2106 13.2106 13.8967 13.8967 16.1022 16.1022 16.3769 16.3769 16.4446 16.4446 16.8883 16.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.5249 ( 3106 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8582 -13.8582 -13.8547 -13.8547 -0.5730 -0.5730 -0.5681 -0.5681 0.2493 0.2493 0.2774 0.2774 0.2877 0.2877 7.0242 7.0242 8.1317 8.1317 8.4501 8.4501 8.7154 8.7154 8.9698 8.9698 9.4698 9.4698 9.6314 9.6314 10.0069 10.0069 10.4523 10.4523 10.5800 10.5800 10.7703 10.7703 10.9441 10.9441 12.3717 12.3717 13.8668 13.8668 14.6907 14.6907 16.2903 16.2903 16.3964 16.3964 16.7333 16.7333 16.8406 16.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3128 PWs) bands (ev): -35.3834 -35.3834 -14.3612 -14.3612 -13.8588 -13.8588 -13.8536 -13.8536 -0.5716 -0.5716 -0.5673 -0.5673 0.2508 0.2508 0.2771 0.2771 0.2890 0.2890 6.8239 6.8239 8.2312 8.2312 8.4875 8.4875 8.7441 8.7441 8.9734 8.9734 9.2235 9.2235 9.5513 9.5513 10.0476 10.0476 10.2023 10.2023 10.3781 10.3781 10.5662 10.5662 10.8113 10.8113 13.4609 13.4609 14.4225 14.4225 15.7263 15.7263 16.2120 16.2120 16.3188 16.3188 16.9644 16.9644 17.3113 17.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3112 PWs) bands (ev): -35.3836 -35.3836 -14.3603 -14.3603 -13.8560 -13.8560 -13.8532 -13.8532 -0.5729 -0.5729 -0.5682 -0.5682 0.2488 0.2488 0.2764 0.2764 0.2816 0.2816 5.6432 5.6432 8.1130 8.1130 8.4989 8.4989 8.6117 8.6117 8.7952 8.7952 9.2694 9.2694 10.1341 10.1341 10.2008 10.2008 10.3929 10.3929 10.7779 10.7779 11.0231 11.0231 12.1696 12.1696 13.8125 13.8125 14.1785 14.1785 15.2088 15.2088 16.2792 16.2792 16.7809 16.7809 17.4656 17.4656 17.9978 17.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.0000 ( 3108 PWs) bands (ev): -35.3837 -35.3837 -14.3601 -14.3601 -13.8553 -13.8553 -13.8530 -13.8530 -0.5721 -0.5721 -0.5692 -0.5692 0.2492 0.2492 0.2753 0.2753 0.2803 0.2803 5.4288 5.4288 8.2240 8.2240 8.4013 8.4013 8.6123 8.6123 8.7147 8.7147 9.2125 9.2125 10.2091 10.2091 10.2326 10.2326 10.6218 10.6218 10.8070 10.8070 10.9006 10.9006 12.5179 12.5179 13.2835 13.2835 15.0682 15.0682 15.7229 15.7229 16.2713 16.2713 16.7429 16.7429 17.5199 17.5199 17.9938 17.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3105 PWs) bands (ev): -35.3835 -35.3835 -14.3608 -14.3608 -13.8572 -13.8572 -13.8538 -13.8538 -0.5732 -0.5732 -0.5674 -0.5674 0.2489 0.2489 0.2779 0.2779 0.2846 0.2846 6.2179 6.2179 8.0591 8.0591 8.5956 8.5956 8.6502 8.6502 8.9128 8.9128 9.4157 9.4157 9.8051 9.8051 10.1205 10.1205 10.3135 10.3135 10.6240 10.6240 10.7694 10.7694 12.1220 12.1220 12.5592 12.5592 14.2939 14.2939 15.0594 15.0594 16.2663 16.2663 16.6525 16.6525 17.1735 17.1735 17.2041 17.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.6999 ( 3111 PWs) bands (ev): -35.3833 -35.3833 -14.3612 -14.3612 -13.8581 -13.8581 -13.8545 -13.8545 -0.5723 -0.5723 -0.5680 -0.5680 0.2499 0.2499 0.2782 0.2782 0.2867 0.2867 6.8578 6.8578 8.1754 8.1754 8.5292 8.5292 8.6926 8.6926 8.9900 8.9900 9.3414 9.3414 9.6332 9.6332 10.0319 10.0319 10.3106 10.3106 10.4745 10.4745 10.6511 10.6511 11.2258 11.2258 12.6774 12.6774 13.6776 13.6776 15.5441 15.5441 15.9924 15.9924 16.3814 16.3814 16.8238 16.8238 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.2333 ( 3095 PWs) bands (ev): -35.3834 -35.3834 -14.3609 -14.3609 -13.8580 -13.8580 -13.8534 -13.8534 -0.5719 -0.5719 -0.5671 -0.5671 0.2502 0.2502 0.2773 0.2773 0.2875 0.2875 6.4359 6.4359 8.1494 8.1494 8.5584 8.5584 8.7028 8.7028 8.9258 8.9258 9.3608 9.3608 9.7111 9.7111 10.0818 10.0818 10.2742 10.2742 10.5044 10.5044 10.6496 10.6496 11.0431 11.0431 13.8150 13.8150 14.0692 14.0692 15.5353 15.5353 16.3199 16.3199 16.4099 16.4099 16.8255 16.8255 17.6271 17.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3100 PWs) bands (ev): -35.3835 -35.3835 -14.3607 -14.3607 -13.8574 -13.8574 -13.8534 -13.8534 -0.5716 -0.5716 -0.5677 -0.5677 0.2504 0.2504 0.2767 0.2767 0.2860 0.2860 6.1592 6.1592 8.2429 8.2429 8.5032 8.5032 8.7036 8.7036 8.8700 8.8700 9.3359 9.3359 9.9166 9.9166 10.1063 10.1063 10.2196 10.2196 10.4786 10.4786 10.6616 10.6616 11.4646 11.4646 13.1721 13.1721 14.9287 14.9287 15.8292 15.8292 16.2940 16.2940 16.4640 16.4640 16.8624 16.8624 17.5527 17.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124 0.1166 ( 3105 PWs) bands (ev): -35.3835 -35.3835 -14.3608 -14.3608 -13.8572 -13.8572 -13.8538 -13.8538 -0.5732 -0.5732 -0.5674 -0.5674 0.2489 0.2489 0.2779 0.2779 0.2846 0.2846 6.2179 6.2179 8.0591 8.0591 8.5956 8.5956 8.6502 8.6502 8.9128 8.9128 9.4157 9.4157 9.8051 9.8051 10.1205 10.1205 10.3135 10.3135 10.6240 10.6240 10.7694 10.7694 12.1220 12.1220 12.5592 12.5592 14.2939 14.2939 15.0594 15.0594 16.2663 16.2663 16.6525 16.6525 17.1735 17.1735 17.2041 17.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 3109 PWs) bands (ev): -35.3834 -35.3834 -14.3610 -14.3610 -13.8579 -13.8579 -13.8541 -13.8541 -0.5751 -0.5751 -0.5671 -0.5671 0.2470 0.2470 0.2770 0.2770 0.2870 0.2870 6.5872 6.5872 7.8740 7.8740 8.5876 8.5876 8.6554 8.6554 8.9924 8.9924 9.5308 9.5308 9.7018 9.7018 10.0908 10.0908 10.3557 10.3557 10.7026 10.7026 10.9825 10.9825 11.8322 11.8322 12.9009 12.9009 13.3794 13.3794 14.2000 14.2000 16.1381 16.1381 16.6288 16.6288 16.9141 16.9141 17.0390 17.0390 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3121 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8582 -13.8582 -13.8549 -13.8549 -0.5749 -0.5749 -0.5680 -0.5680 0.2471 0.2471 0.2768 0.2768 0.2880 0.2880 7.0172 7.0172 7.9198 7.9198 8.4934 8.4934 8.6776 8.6776 9.0149 9.0149 9.4884 9.4884 9.8087 9.8087 10.0477 10.0477 10.5219 10.5219 10.6406 10.6406 10.7556 10.7556 11.9672 11.9672 12.1368 12.1368 12.5738 12.5738 14.7318 14.7318 16.1633 16.1633 16.2623 16.2623 16.5765 16.5765 16.9084 16.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3108 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8579 -13.8579 -13.8554 -13.8554 -0.5726 -0.5726 -0.5691 -0.5691 0.2489 0.2489 0.2784 0.2784 0.2865 0.2865 7.1282 7.1282 8.1610 8.1610 8.4051 8.4051 8.6876 8.6876 9.0428 9.0428 9.2798 9.2798 9.8775 9.8775 10.0061 10.0061 10.3651 10.3651 10.5974 10.5974 11.0013 11.0013 11.2765 11.2765 11.9555 11.9555 12.8251 12.8251 15.3262 15.3262 15.9582 15.9582 16.3878 16.3878 16.5308 16.5308 16.7703 16.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4124-0.4082 ( 3111 PWs) bands (ev): -35.3833 -35.3833 -14.3612 -14.3612 -13.8581 -13.8581 -13.8545 -13.8545 -0.5723 -0.5723 -0.5680 -0.5680 0.2499 0.2499 0.2782 0.2782 0.2867 0.2867 6.8578 6.8578 8.1754 8.1754 8.5292 8.5292 8.6926 8.6926 8.9900 8.9900 9.3414 9.3414 9.6332 9.6332 10.0319 10.0319 10.3106 10.3106 10.4745 10.4745 10.6511 10.6511 11.2258 11.2258 12.6774 12.6774 13.6776 13.6776 15.5441 15.5441 15.9924 15.9924 16.3814 16.3814 16.8238 16.8238 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 3128 PWs) bands (ev): -35.3834 -35.3834 -14.3612 -14.3612 -13.8588 -13.8588 -13.8536 -13.8536 -0.5716 -0.5716 -0.5673 -0.5673 0.2508 0.2508 0.2771 0.2771 0.2890 0.2890 6.8239 6.8239 8.2312 8.2312 8.4875 8.4875 8.7441 8.7441 8.9734 8.9734 9.2235 9.2235 9.5513 9.5513 10.0476 10.0476 10.2023 10.2023 10.3781 10.3781 10.5662 10.5662 10.8113 10.8113 13.4609 13.4609 14.4225 14.4225 15.7263 15.7263 16.2120 16.2120 16.3188 16.3188 16.9644 16.9644 17.3113 17.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3111 PWs) bands (ev): -35.3833 -35.3833 -14.3612 -14.3612 -13.8581 -13.8581 -13.8545 -13.8545 -0.5723 -0.5723 -0.5680 -0.5680 0.2499 0.2499 0.2782 0.2782 0.2867 0.2867 6.8578 6.8578 8.1754 8.1754 8.5292 8.5292 8.6926 8.6926 8.9900 8.9900 9.3414 9.3414 9.6332 9.6332 10.0319 10.0319 10.3106 10.3106 10.4745 10.4745 10.6511 10.6511 11.2258 11.2258 12.6774 12.6774 13.6776 13.6776 15.5441 15.5441 15.9924 15.9924 16.3814 16.3814 16.8238 16.8238 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6415 ( 3121 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8582 -13.8582 -13.8549 -13.8549 -0.5749 -0.5749 -0.5680 -0.5680 0.2471 0.2471 0.2768 0.2768 0.2880 0.2880 7.0172 7.0172 7.9198 7.9198 8.4934 8.4934 8.6776 8.6776 9.0149 9.0149 9.4884 9.4884 9.8087 9.8087 10.0477 10.0477 10.5219 10.5219 10.6406 10.6406 10.7556 10.7556 11.9672 11.9672 12.1368 12.1368 12.5738 12.5738 14.7318 14.7318 16.1633 16.1633 16.2623 16.2623 16.5765 16.5765 16.9084 16.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3106 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8585 -13.8585 -13.8546 -13.8546 -0.5762 -0.5762 -0.5676 -0.5676 0.2458 0.2458 0.2751 0.2751 0.2902 0.2902 7.1181 7.1181 7.8090 7.8090 8.4797 8.4797 8.6662 8.6662 9.0889 9.0889 9.5876 9.5876 9.7658 9.7658 10.0400 10.0400 10.4696 10.4696 10.7319 10.7319 11.0349 11.0349 11.6783 11.6783 11.9311 11.9311 13.2106 13.2106 13.8967 13.8967 16.1022 16.1022 16.3769 16.3769 16.4446 16.4446 16.8883 16.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0583 ( 3106 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8582 -13.8582 -13.8547 -13.8547 -0.5730 -0.5730 -0.5681 -0.5681 0.2493 0.2493 0.2774 0.2774 0.2877 0.2877 7.0242 7.0242 8.1317 8.1317 8.4501 8.4501 8.7154 8.7154 8.9698 8.9698 9.4698 9.4698 9.6314 9.6314 10.0069 10.0069 10.4523 10.4523 10.5800 10.5800 10.7703 10.7703 10.9441 10.9441 12.3717 12.3717 13.8668 13.8668 14.6907 14.6907 16.2903 16.2903 16.3964 16.3964 16.7333 16.7333 16.8406 16.8406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3111 PWs) bands (ev): -35.3833 -35.3833 -14.3612 -14.3612 -13.8581 -13.8581 -13.8545 -13.8545 -0.5723 -0.5723 -0.5680 -0.5680 0.2499 0.2499 0.2782 0.2782 0.2867 0.2867 6.8578 6.8578 8.1754 8.1754 8.5292 8.5292 8.6926 8.6926 8.9900 8.9900 9.3414 9.3414 9.6332 9.6332 10.0319 10.0319 10.3106 10.3106 10.4745 10.4745 10.6511 10.6511 11.2258 11.2258 12.6774 12.6774 13.6776 13.6776 15.5441 15.5441 15.9924 15.9924 16.3814 16.3814 16.8238 16.8238 17.0636 17.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3124 PWs) bands (ev): -35.3834 -35.3834 -14.3612 -14.3612 -13.8580 -13.8580 -13.8545 -13.8545 -0.5717 -0.5717 -0.5685 -0.5685 0.2505 0.2505 0.2776 0.2776 0.2864 0.2864 6.7562 6.7562 8.3230 8.3230 8.5338 8.5338 8.7106 8.7106 9.0091 9.0091 9.2655 9.2655 9.5605 9.5605 10.0124 10.0124 10.2869 10.2869 10.3890 10.3890 10.5933 10.5933 11.6754 11.6754 12.0482 12.0482 14.4938 14.4938 15.3858 15.3858 16.0288 16.0288 16.5264 16.5264 16.7429 16.7429 17.3577 17.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3108 PWs) bands (ev): -35.3833 -35.3833 -14.3613 -14.3613 -13.8579 -13.8579 -13.8554 -13.8554 -0.5726 -0.5726 -0.5691 -0.5691 0.2489 0.2489 0.2784 0.2784 0.2865 0.2865 7.1282 7.1282 8.1610 8.1610 8.4051 8.4051 8.6876 8.6876 9.0428 9.0428 9.2798 9.2798 9.8775 9.8775 10.0061 10.0061 10.3651 10.3651 10.5974 10.5974 11.0013 11.0013 11.2765 11.2765 11.9555 11.9555 12.8251 12.8251 15.3262 15.3262 15.9582 15.9582 16.3878 16.3878 16.5308 16.5308 16.7703 16.7703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.6321 ev ! total energy = -408.43359374 Ry Harris-Foulkes estimate = -408.43359374 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.85034936 Ry hartree contribution = 59.15611725 Ry xc contribution = -127.39723425 Ry ewald contribution = -305.34207085 Ry smearing contrib. (-TS) = -0.00005652 Ry convergence has been achieved in 10 iterations Writing output data file ScInAu2.save init_run : 2.21s CPU 2.30s WALL ( 1 calls) electrons : 73.78s CPU 74.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 63.00s CPU 63.92s WALL ( 11 calls) sum_band : 9.72s CPU 9.81s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.02s CPU 1.05s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 1012 calls) cegterg : 61.33s CPU 62.00s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.05s WALL ( 484 calls) addusdens : 0.84s CPU 0.85s WALL ( 11 calls) Called by *egterg: h_psi : 39.54s CPU 40.19s WALL ( 2602 calls) s_psi : 2.15s CPU 2.00s WALL ( 2602 calls) g_psi : 0.06s CPU 0.06s WALL ( 2074 calls) cdiaghg : 16.81s CPU 16.96s WALL ( 2514 calls) cegterg:over : 1.42s CPU 1.51s WALL ( 2074 calls) cegterg:upda : 1.30s CPU 1.22s WALL ( 2074 calls) cegterg:last : 0.49s CPU 0.49s WALL ( 532 calls) cdiaghg:chol : 0.93s CPU 0.97s WALL ( 2514 calls) cdiaghg:inve : 0.65s CPU 0.63s WALL ( 2514 calls) cdiaghg:para : 0.91s CPU 1.03s WALL ( 5028 calls) Called by h_psi: h_psi:vloc : 35.22s CPU 35.74s WALL ( 2602 calls) h_psi:vnl : 4.25s CPU 4.37s WALL ( 2602 calls) add_vuspsi : 2.20s CPU 2.31s WALL ( 2602 calls) General routines calbec : 2.54s CPU 2.57s WALL ( 3086 calls) fft : 0.10s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 38.32s CPU 39.03s WALL ( 386828 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 12.32s CPU 12.78s WALL ( 387251 calls) PWSCF : 1m20.42s CPU 1m23.29s WALL This run was terminated on: 13:24:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=