Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:57 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 52 26 7 1485 538 85 Max 53 27 8 1488 551 90 Sum 1891 955 283 53497 19579 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.2286 a.u. unit-cell volume = 393.9631 (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 = 402.0000 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)= 8.228554 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 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 Ga 13.00 69.72300 Ga( 1.00) Sc 11.00 44.95590 Sc( 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: 53497 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 19579 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 142, 56) NL pseudopotentials 0.15 Mb ( 71, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1488) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 142, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 45.99426, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.6 secs total energy = -514.32168032 Ry Harris-Foulkes estimate = -514.53223576 Ry estimated scf accuracy < 0.26243554 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 3.7 total cpu time spent up to now is 19.8 secs total energy = -514.29849907 Ry Harris-Foulkes estimate = -514.79546132 Ry estimated scf accuracy < 1.42165767 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 4.1 total cpu time spent up to now is 25.6 secs total energy = -514.48358422 Ry Harris-Foulkes estimate = -514.48604480 Ry estimated scf accuracy < 0.00494794 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.4 total cpu time spent up to now is 31.9 secs total energy = -514.48540753 Ry Harris-Foulkes estimate = -514.48566406 Ry estimated scf accuracy < 0.00056400 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.3 total cpu time spent up to now is 36.9 secs total energy = -514.48552623 Ry Harris-Foulkes estimate = -514.48560333 Ry estimated scf accuracy < 0.00024226 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.0 secs total energy = -514.48556699 Ry Harris-Foulkes estimate = -514.48556877 Ry estimated scf accuracy < 0.00000544 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.7 total cpu time spent up to now is 46.6 secs total energy = -514.48556834 Ry Harris-Foulkes estimate = -514.48556954 Ry estimated scf accuracy < 0.00000308 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 3.4 total cpu time spent up to now is 50.9 secs total energy = -514.48556888 Ry Harris-Foulkes estimate = -514.48556891 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.9 total cpu time spent up to now is 56.6 secs total energy = -514.48556894 Ry Harris-Foulkes estimate = -514.48556896 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-11, avg # of iterations = 2.1 total cpu time spent up to now is 60.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -36.6702 -36.6702 -15.6805 -15.6805 -15.1774 -15.1774 -15.1774 -15.1774 -2.1968 -2.1968 -2.1968 -2.1968 -1.7446 -1.7446 -1.7371 -1.7371 -1.7371 -1.7371 2.9887 2.9887 8.6035 8.6035 8.6035 8.6035 8.6673 8.6673 8.6673 8.6673 8.7205 8.7205 9.5767 9.5767 9.5767 9.5767 9.7254 9.7254 10.0359 10.0359 10.0359 10.0359 12.2954 12.2954 12.3473 12.3473 12.3473 12.3473 14.7504 14.7504 14.7504 14.7504 15.5762 15.5762 15.7248 15.7248 15.7248 15.7248 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 0.9998 0.9998 0.9998 0.9998 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 ( 2445 PWs) bands (ev): -36.6699 -36.6699 -15.6826 -15.6826 -15.1813 -15.1813 -15.1782 -15.1782 -2.1956 -2.1956 -2.1952 -2.1952 -1.7433 -1.7433 -1.7364 -1.7364 -1.7344 -1.7344 3.2395 3.2395 8.5255 8.5255 8.5437 8.5437 8.6168 8.6168 8.7976 8.7976 8.8349 8.8349 9.5500 9.5500 9.5713 9.5713 9.7116 9.7116 9.9234 9.9234 9.9376 9.9376 11.3545 11.3545 12.3832 12.3832 12.4169 12.4169 14.2859 14.2859 14.3000 14.3000 14.7618 14.7618 16.4081 16.4081 16.4804 16.4804 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 0.9977 0.9977 0.9740 0.9740 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 ( 2442 PWs) bands (ev): -36.6692 -36.6692 -15.6871 -15.6871 -15.1895 -15.1895 -15.1797 -15.1797 -2.1929 -2.1929 -2.1911 -2.1911 -1.7403 -1.7403 -1.7345 -1.7345 -1.7278 -1.7278 3.9513 3.9513 8.1720 8.1720 8.5539 8.5539 8.6330 8.6330 8.9739 8.9739 9.0001 9.0001 9.4688 9.4688 9.4962 9.4962 9.6214 9.6214 9.6488 9.6488 9.7245 9.7245 9.9287 9.9287 12.3828 12.3828 12.4045 12.4045 14.2066 14.2066 14.2173 14.2173 14.4017 14.4017 16.1047 16.1047 17.3596 17.3597 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 0.9978 0.9978 0.9894 0.9894 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 ( 2428 PWs) bands (ev): -36.6687 -36.6687 -15.6907 -15.6907 -15.1960 -15.1960 -15.1809 -15.1809 -2.1906 -2.1906 -2.1878 -2.1878 -1.7378 -1.7378 -1.7326 -1.7326 -1.7225 -1.7225 4.9193 4.9193 7.1382 7.1382 8.6157 8.6157 8.7440 8.7440 9.0821 9.0821 9.1333 9.1333 9.2835 9.2835 9.3353 9.3353 9.3897 9.3897 9.4679 9.4679 9.5592 9.5592 9.6828 9.6828 12.2582 12.2582 12.2611 12.2611 14.4060 14.4060 14.7095 14.7095 14.7198 14.7198 14.9439 14.9439 16.6356 16.6356 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 0.1650-0.0583 ( 2445 PWs) bands (ev): -36.6699 -36.6699 -15.6826 -15.6826 -15.1813 -15.1813 -15.1782 -15.1782 -2.1956 -2.1956 -2.1952 -2.1952 -1.7433 -1.7433 -1.7364 -1.7364 -1.7344 -1.7344 3.2395 3.2395 8.5255 8.5255 8.5437 8.5437 8.6168 8.6168 8.7976 8.7976 8.8349 8.8349 9.5500 9.5500 9.5713 9.5713 9.7116 9.7116 9.9234 9.9234 9.9376 9.9376 11.3545 11.3545 12.3832 12.3832 12.4169 12.4169 14.2859 14.2859 14.3000 14.3000 14.7618 14.7618 16.4081 16.4081 16.4804 16.4804 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 0.9977 0.9977 0.9740 0.9740 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 ( 2421 PWs) bands (ev): -36.6698 -36.6698 -15.6832 -15.6832 -15.1816 -15.1816 -15.1790 -15.1790 -2.1962 -2.1962 -2.1936 -2.1936 -1.7433 -1.7433 -1.7351 -1.7351 -1.7341 -1.7341 3.3211 3.3211 8.3201 8.3201 8.6824 8.6824 8.7215 8.7215 8.7646 8.7646 8.8446 8.8446 9.5441 9.5441 9.5577 9.5577 9.6856 9.6856 9.7985 9.7985 10.0318 10.0318 11.9536 11.9536 11.9766 11.9766 12.0562 12.0562 13.2650 13.2650 14.7255 14.7255 15.4861 15.4861 16.1027 16.1027 16.1735 16.1735 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 ( 2418 PWs) bands (ev): -36.6693 -36.6693 -15.6867 -15.6867 -15.1878 -15.1878 -15.1807 -15.1807 -2.1945 -2.1945 -2.1906 -2.1906 -1.7416 -1.7416 -1.7333 -1.7333 -1.7295 -1.7295 3.8728 3.8728 8.0865 8.0865 8.6931 8.6931 8.7433 8.7433 8.8996 8.8996 8.9959 8.9959 9.3484 9.3484 9.5194 9.5194 9.5835 9.5835 9.7062 9.7062 9.8976 9.8976 10.5823 10.5823 11.8465 11.8465 12.2169 12.2169 13.1253 13.1253 14.6181 14.6181 15.1944 15.1944 16.2377 16.2377 16.3678 16.3678 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 ( 2438 PWs) bands (ev): -36.6687 -36.6687 -15.6907 -15.6907 -15.1944 -15.1944 -15.1825 -15.1825 -2.1917 -2.1917 -2.1883 -2.1883 -1.7389 -1.7389 -1.7321 -1.7321 -1.7248 -1.7248 4.7603 4.7603 7.5493 7.5493 8.5484 8.5484 8.7838 8.7838 9.0192 9.0192 9.0987 9.0987 9.1989 9.1989 9.4219 9.4219 9.4845 9.4845 9.5432 9.5432 9.6326 9.6326 9.8156 9.8156 11.8402 11.8402 11.9503 11.9503 13.6901 13.6901 14.8017 14.8017 14.9163 14.9163 15.4970 15.4970 16.0419 16.0419 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 ( 2427 PWs) bands (ev): -36.6685 -36.6685 -15.6918 -15.6918 -15.1964 -15.1964 -15.1831 -15.1831 -2.1902 -2.1902 -2.1878 -2.1878 -1.7372 -1.7372 -1.7320 -1.7320 -1.7232 -1.7232 5.2461 5.2461 7.0779 7.0779 8.5225 8.5225 8.7643 8.7643 9.0263 9.0263 9.1588 9.1588 9.2238 9.2238 9.3486 9.3486 9.4118 9.4118 9.4875 9.4875 9.5634 9.5634 9.7137 9.7137 11.5018 11.5018 12.2024 12.2024 14.2229 14.2229 14.6288 14.6288 14.7596 14.7596 15.5335 15.5335 15.9195 15.9195 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 ( 2430 PWs) bands (ev): -36.6689 -36.6689 -15.6895 -15.6895 -15.1925 -15.1925 -15.1820 -15.1820 -2.1919 -2.1919 -2.1892 -2.1892 -1.7386 -1.7386 -1.7332 -1.7332 -1.7259 -1.7259 4.4465 4.4465 7.8868 7.8868 8.5852 8.5852 8.7121 8.7121 8.9549 8.9549 9.1240 9.1240 9.2744 9.2744 9.3787 9.3787 9.4582 9.4582 9.5621 9.5621 9.6452 9.6452 10.0488 10.0488 11.2523 11.2523 12.6738 12.6738 13.8583 13.8583 14.7278 14.7278 14.9863 14.9863 15.4936 15.4936 16.0530 16.0530 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 ( 2441 PWs) bands (ev): -36.6695 -36.6695 -15.6854 -15.6854 -15.1858 -15.1858 -15.1798 -15.1798 -2.1945 -2.1945 -2.1923 -2.1923 -1.7416 -1.7416 -1.7351 -1.7351 -1.7308 -1.7308 3.6421 3.6421 8.3151 8.3151 8.5193 8.5193 8.7892 8.7892 8.8098 8.8098 8.9696 8.9696 9.4923 9.4923 9.5381 9.5381 9.6761 9.6761 9.7397 9.7397 9.7724 9.7724 10.9859 10.9859 11.2732 11.2732 13.0196 13.0196 13.4675 13.4675 14.4176 14.4176 15.2382 15.2382 16.0659 16.0659 16.9097 16.9097 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 ( 2442 PWs) bands (ev): -36.6692 -36.6692 -15.6871 -15.6871 -15.1895 -15.1895 -15.1797 -15.1797 -2.1929 -2.1929 -2.1911 -2.1911 -1.7403 -1.7403 -1.7345 -1.7345 -1.7278 -1.7278 3.9513 3.9513 8.1720 8.1720 8.5539 8.5539 8.6330 8.6330 8.9739 8.9739 9.0001 9.0001 9.4688 9.4688 9.4962 9.4962 9.6214 9.6214 9.6488 9.6488 9.7245 9.7245 9.9287 9.9287 12.3828 12.3828 12.4045 12.4045 14.2066 14.2066 14.2173 14.2173 14.4017 14.4017 16.1047 16.1047 17.3596 17.3597 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 0.9978 0.9978 0.9894 0.9894 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 ( 2418 PWs) bands (ev): -36.6693 -36.6693 -15.6867 -15.6867 -15.1878 -15.1878 -15.1807 -15.1807 -2.1945 -2.1945 -2.1906 -2.1906 -1.7416 -1.7416 -1.7333 -1.7333 -1.7295 -1.7295 3.8728 3.8728 8.0865 8.0865 8.6931 8.6931 8.7433 8.7433 8.8996 8.8996 8.9959 8.9959 9.3484 9.3484 9.5194 9.5194 9.5835 9.5835 9.7062 9.7062 9.8976 9.8976 10.5823 10.5823 11.8465 11.8465 12.2169 12.2169 13.1253 13.1253 14.6181 14.6181 15.1944 15.1944 16.2377 16.2377 16.3678 16.3678 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 ( 2425 PWs) bands (ev): -36.6689 -36.6689 -15.6888 -15.6888 -15.1904 -15.1904 -15.1828 -15.1828 -2.1953 -2.1953 -2.1889 -2.1889 -1.7432 -1.7432 -1.7307 -1.7307 -1.7288 -1.7288 4.2341 4.2341 7.7765 7.7765 8.8353 8.8353 8.8634 8.8634 8.9720 8.9720 9.0057 9.0057 9.0880 9.0880 9.4985 9.4985 9.5560 9.5560 9.7382 9.7382 10.0242 10.0242 11.4605 11.4605 11.4639 11.4639 11.6676 11.6676 11.7383 11.7383 14.6654 14.6654 15.7784 15.7784 15.8054 15.8054 15.8392 15.8392 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 ( 2415 PWs) bands (ev): -36.6685 -36.6685 -15.6917 -15.6917 -15.1944 -15.1944 -15.1849 -15.1849 -2.1938 -2.1938 -2.1878 -2.1878 -1.7418 -1.7418 -1.7305 -1.7305 -1.7255 -1.7255 4.9262 4.9262 7.5284 7.5284 8.6031 8.6031 8.9014 8.9014 9.0314 9.0314 9.0690 9.0690 9.1479 9.1479 9.4268 9.4268 9.5158 9.5158 9.6893 9.6893 9.8658 9.8658 10.3323 10.3323 11.1575 11.1575 11.5021 11.5021 12.4654 12.4654 14.7386 14.7386 15.0433 15.0433 15.3749 15.3749 15.9345 15.9345 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 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2409 PWs) bands (ev): -36.6683 -36.6683 -15.6931 -15.6931 -15.1958 -15.1958 -15.1868 -15.1868 -2.1909 -2.1909 -2.1881 -2.1881 -1.7385 -1.7385 -1.7307 -1.7307 -1.7247 -1.7247 5.5074 5.5074 7.4500 7.4500 8.1586 8.1586 8.9303 8.9303 8.9849 8.9849 9.0890 9.0890 9.2773 9.2773 9.3895 9.3895 9.5123 9.5123 9.6028 9.6028 9.6376 9.6376 9.7557 9.7557 10.7366 10.7366 11.8326 11.8326 13.0575 13.0575 14.6899 14.6899 14.8991 14.8991 15.4489 15.4489 15.5523 15.5523 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 0.3299-0.4666 ( 2407 PWs) bands (ev): -36.6685 -36.6685 -15.6921 -15.6921 -15.1947 -15.1947 -15.1857 -15.1857 -2.1902 -2.1902 -2.1885 -2.1885 -1.7369 -1.7369 -1.7317 -1.7317 -1.7252 -1.7252 5.1701 5.1701 7.7812 7.7812 8.1811 8.1811 8.7690 8.7690 8.9174 8.9174 9.1519 9.1519 9.2479 9.2479 9.3624 9.3624 9.4290 9.4290 9.4934 9.4934 9.6031 9.6031 10.0752 10.0752 10.5250 10.5250 12.3016 12.3016 13.9316 13.9316 14.1772 14.1772 15.1031 15.1031 15.2615 15.2615 16.3178 16.3178 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 ( 2430 PWs) bands (ev): -36.6689 -36.6689 -15.6895 -15.6895 -15.1925 -15.1925 -15.1820 -15.1820 -2.1919 -2.1919 -2.1892 -2.1892 -1.7386 -1.7386 -1.7332 -1.7332 -1.7259 -1.7259 4.4465 4.4465 7.8868 7.8868 8.5852 8.5852 8.7121 8.7121 8.9549 8.9549 9.1240 9.1240 9.2744 9.2744 9.3787 9.3787 9.4582 9.4582 9.5621 9.5621 9.6452 9.6452 10.0488 10.0488 11.2523 11.2523 12.6738 12.6738 13.8583 13.8583 14.7278 14.7278 14.9863 14.9863 15.4936 15.4936 16.0530 16.0530 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 ( 2428 PWs) bands (ev): -36.6687 -36.6687 -15.6907 -15.6907 -15.1960 -15.1960 -15.1809 -15.1809 -2.1906 -2.1906 -2.1878 -2.1878 -1.7378 -1.7378 -1.7326 -1.7326 -1.7225 -1.7225 4.9193 4.9193 7.1382 7.1382 8.6157 8.6157 8.7440 8.7440 9.0821 9.0821 9.1333 9.1333 9.2835 9.2835 9.3353 9.3353 9.3897 9.3897 9.4679 9.4679 9.5592 9.5592 9.6828 9.6828 12.2582 12.2582 12.2611 12.2611 14.4060 14.4060 14.7095 14.7095 14.7198 14.7198 14.9439 14.9439 16.6356 16.6356 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 0.4949-0.0000 ( 2438 PWs) bands (ev): -36.6687 -36.6687 -15.6907 -15.6907 -15.1944 -15.1944 -15.1825 -15.1825 -2.1917 -2.1917 -2.1883 -2.1883 -1.7389 -1.7389 -1.7321 -1.7321 -1.7248 -1.7248 4.7603 4.7603 7.5493 7.5493 8.5484 8.5484 8.7838 8.7838 9.0192 9.0192 9.0987 9.0987 9.1989 9.1989 9.4219 9.4219 9.4845 9.4845 9.5432 9.5432 9.6326 9.6326 9.8156 9.8156 11.8402 11.8402 11.9503 11.9503 13.6901 13.6901 14.8017 14.8017 14.9163 14.9163 15.4970 15.4970 16.0419 16.0419 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 ( 2415 PWs) bands (ev): -36.6685 -36.6685 -15.6917 -15.6917 -15.1944 -15.1944 -15.1849 -15.1849 -2.1938 -2.1938 -2.1878 -2.1878 -1.7418 -1.7418 -1.7305 -1.7305 -1.7255 -1.7255 4.9262 4.9262 7.5284 7.5284 8.6031 8.6031 8.9014 8.9014 9.0314 9.0314 9.0690 9.0690 9.1479 9.1479 9.4268 9.4268 9.5158 9.5158 9.6893 9.6893 9.8658 9.8658 10.3323 10.3323 11.1575 11.1575 11.5021 11.5021 12.4654 12.4654 14.7386 14.7386 15.0433 15.0433 15.3749 15.3749 15.9345 15.9345 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 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2442 PWs) bands (ev): -36.6683 -36.6683 -15.6932 -15.6932 -15.1969 -15.1969 -15.1858 -15.1858 -2.1951 -2.1951 -2.1876 -2.1876 -1.7440 -1.7440 -1.7316 -1.7316 -1.7232 -1.7232 5.3328 5.3328 7.2561 7.2561 8.5709 8.5709 8.9384 8.9384 9.0074 9.0074 9.1819 9.1819 9.1840 9.1840 9.3904 9.3904 9.4195 9.4195 9.7478 9.7478 10.0232 10.0232 10.6115 10.6115 11.2264 11.2264 11.2465 11.2465 11.5969 11.5969 14.6122 14.6122 15.0326 15.0326 15.0494 15.0494 15.1820 15.1820 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 ( 2418 PWs) bands (ev): -36.6682 -36.6682 -15.6937 -15.6937 -15.1970 -15.1970 -15.1870 -15.1870 -2.1935 -2.1935 -2.1876 -2.1876 -1.7421 -1.7421 -1.7314 -1.7314 -1.7231 -1.7231 5.6111 5.6111 7.2636 7.2636 8.3718 8.3718 8.9399 8.9399 8.9883 8.9883 9.2116 9.2116 9.2701 9.2701 9.3671 9.3671 9.4610 9.4610 9.7164 9.7164 9.8594 9.8594 10.2852 10.2852 10.4754 10.4754 11.4192 11.4192 12.2524 12.2524 14.8205 14.8205 14.8479 14.8479 14.9293 14.9293 15.3075 15.3075 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 ( 2409 PWs) bands (ev): -36.6683 -36.6683 -15.6931 -15.6931 -15.1958 -15.1958 -15.1868 -15.1868 -2.1909 -2.1909 -2.1881 -2.1881 -1.7385 -1.7385 -1.7307 -1.7307 -1.7247 -1.7247 5.5074 5.5074 7.4500 7.4500 8.1586 8.1586 8.9303 8.9303 8.9849 8.9849 9.0890 9.0890 9.2773 9.2773 9.3895 9.3895 9.5123 9.5123 9.6028 9.6028 9.6376 9.6376 9.7557 9.7557 10.7366 10.7366 11.8326 11.8326 13.0575 13.0575 14.6899 14.6899 14.8991 14.8991 15.4489 15.4489 15.5523 15.5523 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 0.4949-0.3499 ( 2427 PWs) bands (ev): -36.6685 -36.6685 -15.6918 -15.6918 -15.1964 -15.1964 -15.1831 -15.1831 -2.1902 -2.1902 -2.1878 -2.1878 -1.7372 -1.7372 -1.7320 -1.7320 -1.7232 -1.7232 5.2461 5.2461 7.0779 7.0779 8.5225 8.5225 8.7643 8.7643 9.0263 9.0263 9.1588 9.1588 9.2238 9.2238 9.3486 9.3486 9.4118 9.4118 9.4875 9.4875 9.5634 9.5634 9.7137 9.7137 11.5018 11.5018 12.2024 12.2024 14.2229 14.2229 14.6288 14.6288 14.7596 14.7596 15.5335 15.5335 15.9195 15.9195 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 ( 2418 PWs) bands (ev): -36.6693 -36.6693 -15.6867 -15.6867 -15.1878 -15.1878 -15.1807 -15.1807 -2.1945 -2.1945 -2.1906 -2.1906 -1.7416 -1.7416 -1.7333 -1.7333 -1.7295 -1.7295 3.8728 3.8728 8.0865 8.0865 8.6931 8.6931 8.7433 8.7433 8.8996 8.8996 8.9959 8.9959 9.3484 9.3484 9.5194 9.5194 9.5835 9.5835 9.7062 9.7062 9.8976 9.8976 10.5823 10.5823 11.8465 11.8465 12.2169 12.2169 13.1253 13.1253 14.6181 14.6181 15.1944 15.1944 16.2377 16.2377 16.3678 16.3678 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 ( 2441 PWs) bands (ev): -36.6695 -36.6695 -15.6854 -15.6854 -15.1858 -15.1858 -15.1798 -15.1798 -2.1945 -2.1945 -2.1923 -2.1923 -1.7416 -1.7416 -1.7351 -1.7351 -1.7308 -1.7308 3.6421 3.6421 8.3151 8.3151 8.5193 8.5193 8.7892 8.7892 8.8098 8.8098 8.9696 8.9696 9.4923 9.4923 9.5381 9.5381 9.6761 9.6761 9.7397 9.7397 9.7724 9.7724 10.9859 10.9859 11.2732 11.2732 13.0196 13.0196 13.4675 13.4675 14.4176 14.4176 15.2382 15.2382 16.0659 16.0659 16.9097 16.9097 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 ( 2421 PWs) bands (ev): -36.6688 -36.6688 -15.6899 -15.6899 -15.1921 -15.1921 -15.1834 -15.1834 -2.1931 -2.1931 -2.1886 -2.1886 -1.7403 -1.7403 -1.7314 -1.7314 -1.7269 -1.7269 4.5086 4.5086 7.8255 7.8255 8.7073 8.7073 8.7822 8.7822 8.9211 8.9211 9.0998 9.0998 9.1660 9.1660 9.4482 9.4482 9.5220 9.5220 9.6089 9.6089 9.7331 9.7331 10.6096 10.6096 10.6815 10.6815 12.2558 12.2558 13.1564 13.1564 14.7678 14.7678 15.1568 15.1568 15.6331 15.6331 15.9288 15.9288 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 ( 2423 PWs) bands (ev): -36.6684 -36.6684 -15.6925 -15.6925 -15.1953 -15.1953 -15.1858 -15.1858 -2.1907 -2.1907 -2.1882 -2.1882 -1.7382 -1.7382 -1.7306 -1.7306 -1.7253 -1.7253 5.2854 5.2854 7.4982 7.4982 8.2758 8.2758 8.8646 8.8646 8.9897 8.9897 9.1427 9.1427 9.2165 9.2165 9.3855 9.3855 9.4363 9.4363 9.5406 9.5406 9.6275 9.6275 9.9001 9.9001 10.9183 10.9183 11.7106 11.7106 13.7776 13.7776 14.4164 14.4164 14.9130 14.9130 15.3972 15.3972 15.8760 15.8760 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 ( 2438 PWs) bands (ev): -36.6687 -36.6687 -15.6907 -15.6907 -15.1944 -15.1944 -15.1825 -15.1825 -2.1917 -2.1917 -2.1883 -2.1883 -1.7389 -1.7389 -1.7321 -1.7321 -1.7248 -1.7248 4.7603 4.7603 7.5493 7.5493 8.5484 8.5484 8.7838 8.7838 9.0192 9.0192 9.0987 9.0987 9.1989 9.1989 9.4219 9.4219 9.4845 9.4845 9.5432 9.5432 9.6326 9.6326 9.8156 9.8156 11.8402 11.8402 11.9503 11.9503 13.6901 13.6901 14.8017 14.8017 14.9163 14.9163 15.4970 15.4970 16.0419 16.0419 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 ( 2430 PWs) bands (ev): -36.6689 -36.6689 -15.6895 -15.6895 -15.1925 -15.1925 -15.1820 -15.1820 -2.1919 -2.1919 -2.1892 -2.1892 -1.7386 -1.7386 -1.7332 -1.7332 -1.7259 -1.7259 4.4465 4.4465 7.8868 7.8868 8.5852 8.5852 8.7121 8.7121 8.9549 8.9549 9.1240 9.1240 9.2744 9.2744 9.3787 9.3787 9.4582 9.4582 9.5621 9.5621 9.6452 9.6452 10.0488 10.0488 11.2523 11.2523 12.6738 12.6738 13.8583 13.8583 14.7278 14.7278 14.9863 14.9863 15.4936 15.4936 16.0530 16.0530 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 ( 2421 PWs) bands (ev): -36.6688 -36.6688 -15.6899 -15.6899 -15.1921 -15.1921 -15.1834 -15.1834 -2.1931 -2.1931 -2.1886 -2.1886 -1.7403 -1.7403 -1.7314 -1.7314 -1.7269 -1.7269 4.5086 4.5086 7.8255 7.8255 8.7073 8.7073 8.7822 8.7822 8.9211 8.9211 9.0998 9.0998 9.1660 9.1660 9.4482 9.4482 9.5220 9.5220 9.6089 9.6089 9.7331 9.7331 10.6096 10.6096 10.6815 10.6815 12.2558 12.2558 13.1564 13.1564 14.7678 14.7678 15.1568 15.1568 15.6331 15.6331 15.9288 15.9288 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 ( 2415 PWs) bands (ev): -36.6685 -36.6685 -15.6917 -15.6917 -15.1944 -15.1944 -15.1849 -15.1849 -2.1938 -2.1938 -2.1878 -2.1878 -1.7418 -1.7418 -1.7305 -1.7305 -1.7255 -1.7255 4.9262 4.9262 7.5284 7.5284 8.6031 8.6031 8.9014 8.9014 9.0314 9.0314 9.0690 9.0690 9.1479 9.1479 9.4268 9.4268 9.5158 9.5158 9.6893 9.6893 9.8658 9.8658 10.3323 10.3323 11.1575 11.1575 11.5021 11.5021 12.4654 12.4654 14.7386 14.7386 15.0433 15.0433 15.3749 15.3749 15.9345 15.9345 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 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2424 PWs) bands (ev): -36.6683 -36.6683 -15.6933 -15.6933 -15.1959 -15.1959 -15.1873 -15.1873 -2.1926 -2.1926 -2.1879 -2.1879 -1.7409 -1.7409 -1.7304 -1.7304 -1.7246 -1.7246 5.4714 5.4714 7.4257 7.4257 8.3093 8.3093 8.9276 8.9276 9.0310 9.0310 9.1803 9.1803 9.2559 9.2559 9.3918 9.3918 9.5116 9.5116 9.6252 9.6252 9.7129 9.7129 10.4000 10.4000 10.6128 10.6128 10.8541 10.8541 13.0076 13.0076 14.6736 14.6736 14.8066 14.8066 15.0474 15.0474 15.6718 15.6718 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 0.4124-0.5832 ( 2432 PWs) bands (ev): -36.6682 -36.6682 -15.6937 -15.6937 -15.1953 -15.1953 -15.1887 -15.1887 -2.1905 -2.1905 -2.1888 -2.1888 -1.7389 -1.7389 -1.7295 -1.7295 -1.7260 -1.7260 5.6481 5.6481 7.7046 7.7046 7.8893 7.8893 8.9007 8.9007 9.0840 9.0840 9.1602 9.1602 9.2961 9.2961 9.3771 9.3771 9.4628 9.4628 9.6181 9.6181 9.7173 9.7173 9.8345 9.8345 10.4985 10.4985 11.0477 11.0477 13.6509 13.6509 14.3332 14.3332 14.9813 14.9813 15.0059 15.0059 15.6024 15.6024 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 ( 2423 PWs) bands (ev): -36.6684 -36.6684 -15.6925 -15.6925 -15.1953 -15.1953 -15.1858 -15.1858 -2.1907 -2.1907 -2.1882 -2.1882 -1.7382 -1.7382 -1.7306 -1.7306 -1.7253 -1.7253 5.2854 5.2854 7.4982 7.4982 8.2758 8.2758 8.8646 8.8646 8.9897 8.9897 9.1427 9.1427 9.2165 9.2165 9.3855 9.3855 9.4363 9.4363 9.5406 9.5406 9.6275 9.6275 9.9001 9.9001 10.9183 10.9183 11.7106 11.7106 13.7776 13.7776 14.4164 14.4164 14.9130 14.9130 15.3972 15.3972 15.8760 15.8760 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 ( 2427 PWs) bands (ev): -36.6685 -36.6685 -15.6918 -15.6918 -15.1964 -15.1964 -15.1831 -15.1831 -2.1902 -2.1902 -2.1878 -2.1878 -1.7372 -1.7372 -1.7320 -1.7320 -1.7232 -1.7232 5.2461 5.2461 7.0779 7.0779 8.5225 8.5225 8.7643 8.7643 9.0263 9.0263 9.1588 9.1588 9.2238 9.2238 9.3486 9.3486 9.4118 9.4118 9.4875 9.4875 9.5634 9.5634 9.7137 9.7137 11.5018 11.5018 12.2024 12.2024 14.2229 14.2229 14.6288 14.6288 14.7596 14.7596 15.5335 15.5335 15.9195 15.9195 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 ( 2423 PWs) bands (ev): -36.6684 -36.6684 -15.6925 -15.6925 -15.1953 -15.1953 -15.1858 -15.1858 -2.1907 -2.1907 -2.1882 -2.1882 -1.7382 -1.7382 -1.7306 -1.7306 -1.7253 -1.7253 5.2854 5.2854 7.4982 7.4982 8.2758 8.2758 8.8646 8.8646 8.9897 8.9897 9.1427 9.1427 9.2165 9.2165 9.3855 9.3855 9.4363 9.4363 9.5406 9.5406 9.6275 9.6275 9.9001 9.9001 10.9183 10.9183 11.7106 11.7106 13.7776 13.7776 14.4164 14.4164 14.9130 14.9130 15.3972 15.3972 15.8760 15.8760 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 ( 2424 PWs) bands (ev): -36.6683 -36.6683 -15.6933 -15.6933 -15.1959 -15.1959 -15.1873 -15.1873 -2.1926 -2.1926 -2.1879 -2.1879 -1.7409 -1.7409 -1.7304 -1.7304 -1.7246 -1.7246 5.4714 5.4714 7.4257 7.4257 8.3093 8.3093 8.9276 8.9276 9.0310 9.0310 9.1803 9.1803 9.2559 9.2559 9.3918 9.3918 9.5116 9.5116 9.6252 9.6252 9.7129 9.7129 10.4000 10.4000 10.6128 10.6128 10.8541 10.8541 13.0076 13.0076 14.6736 14.6736 14.8066 14.8066 15.0474 15.0474 15.6718 15.6718 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 = 0.1429-0.5774-0.4082 ( 2418 PWs) bands (ev): -36.6682 -36.6682 -15.6937 -15.6937 -15.1970 -15.1970 -15.1870 -15.1870 -2.1935 -2.1935 -2.1876 -2.1876 -1.7421 -1.7421 -1.7314 -1.7314 -1.7231 -1.7231 5.6111 5.6111 7.2636 7.2636 8.3718 8.3718 8.9399 8.9399 8.9883 8.9883 9.2116 9.2116 9.2701 9.2701 9.3671 9.3671 9.4610 9.4610 9.7164 9.7164 9.8594 9.8594 10.2852 10.2852 10.4754 10.4754 11.4192 11.4192 12.2524 12.2524 14.8205 14.8205 14.8479 14.8479 14.9293 14.9293 15.3075 15.3075 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 ( 2409 PWs) bands (ev): -36.6683 -36.6683 -15.6931 -15.6931 -15.1958 -15.1958 -15.1868 -15.1868 -2.1909 -2.1909 -2.1881 -2.1881 -1.7385 -1.7385 -1.7307 -1.7307 -1.7247 -1.7247 5.5074 5.5074 7.4500 7.4500 8.1586 8.1586 8.9303 8.9303 8.9849 8.9849 9.0890 9.0890 9.2773 9.2773 9.3895 9.3895 9.5123 9.5123 9.6028 9.6028 9.6376 9.6376 9.7557 9.7557 10.7366 10.7366 11.8326 11.8326 13.0575 13.0575 14.6899 14.6899 14.8991 14.8991 15.4489 15.4489 15.5523 15.5523 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 0.2333 ( 2423 PWs) bands (ev): -36.6684 -36.6684 -15.6925 -15.6925 -15.1953 -15.1953 -15.1858 -15.1858 -2.1907 -2.1907 -2.1882 -2.1882 -1.7382 -1.7382 -1.7306 -1.7306 -1.7253 -1.7253 5.2854 5.2854 7.4982 7.4982 8.2758 8.2758 8.8646 8.8646 8.9897 8.9897 9.1427 9.1427 9.2165 9.2165 9.3855 9.3855 9.4363 9.4363 9.5406 9.5406 9.6275 9.6275 9.9001 9.9001 10.9183 10.9183 11.7106 11.7106 13.7776 13.7776 14.4164 14.4164 14.9130 14.9130 15.3972 15.3972 15.8760 15.8760 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 ( 2407 PWs) bands (ev): -36.6685 -36.6685 -15.6921 -15.6921 -15.1947 -15.1947 -15.1857 -15.1857 -2.1902 -2.1902 -2.1885 -2.1885 -1.7369 -1.7369 -1.7317 -1.7317 -1.7252 -1.7252 5.1701 5.1701 7.7812 7.7812 8.1811 8.1811 8.7690 8.7690 8.9174 8.9174 9.1519 9.1519 9.2479 9.2479 9.3624 9.3624 9.4290 9.4290 9.4934 9.4934 9.6031 9.6031 10.0752 10.0752 10.5250 10.5250 12.3016 12.3016 13.9316 13.9316 14.1772 14.1772 15.1031 15.1031 15.2615 15.2615 16.3178 16.3178 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 ( 2432 PWs) bands (ev): -36.6682 -36.6682 -15.6937 -15.6937 -15.1953 -15.1953 -15.1887 -15.1887 -2.1905 -2.1905 -2.1888 -2.1888 -1.7389 -1.7389 -1.7295 -1.7295 -1.7260 -1.7260 5.6481 5.6481 7.7046 7.7046 7.8893 7.8893 8.9007 8.9007 9.0840 9.0840 9.1602 9.1602 9.2961 9.2961 9.3771 9.3771 9.4628 9.4628 9.6181 9.6181 9.7173 9.7173 9.8345 9.8345 10.4985 10.4985 11.0477 11.0477 13.6509 13.6509 14.3332 14.3332 14.9813 14.9813 15.0059 15.0059 15.6024 15.6024 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 12.4662 ev ! total energy = -514.48556895 Ry Harris-Foulkes estimate = -514.48556895 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -170.37075966 Ry hartree contribution = 138.05336357 Ry xc contribution = -150.34780977 Ry ewald contribution = -331.82025628 Ry smearing contrib. (-TS) = -0.00010681 Ry convergence has been achieved in 10 iterations Writing output data file ScGaCu2.save init_run : 1.83s CPU 2.05s WALL ( 1 calls) electrons : 53.32s CPU 55.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 44.56s CPU 46.63s WALL ( 11 calls) sum_band : 7.83s CPU 7.94s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.91s CPU 0.93s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 1012 calls) cegterg : 43.10s CPU 43.90s WALL ( 484 calls) Called by sum_band: sum_band:bec : 2.00s CPU 2.04s WALL ( 484 calls) addusdens : 0.60s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 27.38s CPU 27.93s WALL ( 2103 calls) s_psi : 1.70s CPU 1.72s WALL ( 2103 calls) g_psi : 0.05s CPU 0.04s WALL ( 1575 calls) cdiaghg : 12.45s CPU 12.49s WALL ( 2015 calls) cegterg:over : 0.94s CPU 1.03s WALL ( 1575 calls) cegterg:upda : 0.73s CPU 0.75s WALL ( 1575 calls) cegterg:last : 0.25s CPU 0.29s WALL ( 484 calls) cdiaghg:chol : 0.69s CPU 0.70s WALL ( 2015 calls) cdiaghg:inve : 0.52s CPU 0.44s WALL ( 2015 calls) cdiaghg:para : 0.78s CPU 0.73s WALL ( 4030 calls) Called by h_psi: h_psi:vloc : 23.64s CPU 24.26s WALL ( 2103 calls) h_psi:vnl : 3.68s CPU 3.63s WALL ( 2103 calls) add_vuspsi : 2.02s CPU 1.98s WALL ( 2103 calls) General routines calbec : 2.11s CPU 2.14s WALL ( 2587 calls) fft : 0.11s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 25.98s CPU 26.74s WALL ( 352228 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 9.25s CPU 9.75s WALL ( 352651 calls) PWSCF : 0m59.43s CPU 1m 4.67s WALL This run was terminated on: 17:31: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=