Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:28: 1 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-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 21 6 1474 379 63 Max 53 22 7 1475 394 65 Sum 1879 757 235 53089 13803 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.8985 a.u. unit-cell volume = 348.4331 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.898503 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 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 atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 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: 53089 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 13803 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 114, 44) NL pseudopotentials 0.09 Mb ( 57, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1475) G-vector shells 0.00 Mb ( 407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 114, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.99440, renormalised to 36.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.3 secs total energy = -407.27765210 Ry Harris-Foulkes estimate = -407.34052625 Ry estimated scf accuracy < 0.10877642 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 3.4 total cpu time spent up to now is 11.1 secs total energy = -407.28102979 Ry Harris-Foulkes estimate = -407.34886388 Ry estimated scf accuracy < 0.13628624 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.3 secs total energy = -407.31215538 Ry Harris-Foulkes estimate = -407.31553984 Ry estimated scf accuracy < 0.00801307 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 16.3 secs total energy = -407.31415086 Ry Harris-Foulkes estimate = -407.31453674 Ry estimated scf accuracy < 0.00069051 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.7 total cpu time spent up to now is 19.2 secs total energy = -407.31431503 Ry Harris-Foulkes estimate = -407.31431838 Ry estimated scf accuracy < 0.00001023 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 4.1 total cpu time spent up to now is 22.3 secs total energy = -407.31432090 Ry Harris-Foulkes estimate = -407.31432159 Ry estimated scf accuracy < 0.00000168 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -407.31432117 Ry Harris-Foulkes estimate = -407.31432125 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 27.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1759 PWs) bands (ev): -2.8807 -2.8807 -2.8807 -2.8807 -2.8159 -2.8159 -2.8159 -2.8159 -2.4640 -2.4640 -2.4020 -2.4020 -2.4020 -2.4020 -2.2697 -2.2697 -2.2153 -2.2153 -2.2153 -2.2153 1.1140 1.1140 6.8902 6.8902 6.8902 6.8902 7.4980 7.4980 9.0199 9.0199 9.0199 9.0199 12.4579 12.4579 16.2870 16.2870 17.4239 17.4239 17.4240 17.4240 17.7221 17.7221 17.9881 17.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 ( 1735 PWs) bands (ev): -2.8702 -2.8702 -2.8671 -2.8671 -2.8197 -2.8197 -2.8123 -2.8123 -2.4575 -2.4575 -2.3997 -2.3997 -2.3984 -2.3984 -2.2753 -2.2753 -2.2337 -2.2337 -2.2315 -2.2315 1.4009 1.4009 6.6689 6.6689 6.9672 6.9672 7.5206 7.5206 8.8976 8.8976 9.0189 9.0189 12.7052 12.7052 14.4121 14.4121 15.8128 15.8128 16.2549 16.2550 17.8052 17.8053 18.1594 18.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1718 PWs) bands (ev): -2.8449 -2.8449 -2.8394 -2.8394 -2.8201 -2.8201 -2.8055 -2.8055 -2.4349 -2.4349 -2.3915 -2.3915 -2.3904 -2.3904 -2.2990 -2.2990 -2.2786 -2.2786 -2.2729 -2.2729 2.2162 2.2162 6.0338 6.0338 7.1077 7.1077 7.7889 7.7889 8.6707 8.6707 9.1099 9.1099 10.9090 10.9090 14.2971 14.2971 14.6046 14.6046 14.9159 14.9159 16.9588 16.9588 17.7558 17.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1706 PWs) bands (ev): -2.8349 -2.8349 -2.8219 -2.8219 -2.8015 -2.8015 -2.7964 -2.7964 -2.4014 -2.4014 -2.3737 -2.3737 -2.3708 -2.3708 -2.3447 -2.3447 -2.3233 -2.3233 -2.3186 -2.3186 3.2916 3.2916 5.3044 5.3044 7.1761 7.1761 7.9933 7.9933 8.3837 8.3837 9.3171 9.3171 9.4477 9.4477 13.3350 13.3350 13.9843 13.9843 15.2613 15.2613 16.4643 16.4643 17.5325 17.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1735 PWs) bands (ev): -2.8702 -2.8702 -2.8671 -2.8671 -2.8197 -2.8197 -2.8123 -2.8123 -2.4575 -2.4575 -2.3997 -2.3997 -2.3984 -2.3984 -2.2753 -2.2753 -2.2337 -2.2337 -2.2315 -2.2315 1.4009 1.4009 6.6689 6.6689 6.9672 6.9672 7.5206 7.5206 8.8976 8.8976 9.0189 9.0189 12.7052 12.7052 14.4121 14.4121 15.8128 15.8128 16.2550 16.2550 17.8053 17.8054 18.1597 18.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1728 PWs) bands (ev): -2.8752 -2.8752 -2.8566 -2.8566 -2.8197 -2.8197 -2.8143 -2.8143 -2.4567 -2.4567 -2.4000 -2.4000 -2.3946 -2.3946 -2.2754 -2.2754 -2.2574 -2.2574 -2.2169 -2.2169 1.4994 1.4994 6.6191 6.6191 7.0069 7.0069 7.5232 7.5232 8.8340 8.8340 9.0253 9.0253 13.0006 13.0006 14.1795 14.1795 15.0458 15.0458 15.2747 15.2747 17.5180 17.5181 18.1015 18.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1718 PWs) bands (ev): -2.8609 -2.8609 -2.8341 -2.8341 -2.8233 -2.8233 -2.8100 -2.8100 -2.4414 -2.4414 -2.3978 -2.3978 -2.3834 -2.3834 -2.3046 -2.3046 -2.2862 -2.2862 -2.2351 -2.2351 2.1521 2.1521 6.1711 6.1711 7.1395 7.1395 7.7484 7.7484 8.6224 8.6224 9.0738 9.0738 11.6290 11.6290 13.4153 13.4153 13.7158 13.7158 14.8121 14.8121 17.6304 17.6304 18.4274 18.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -2.8434 -2.8434 -2.8248 -2.8248 -2.8109 -2.8109 -2.8003 -2.8003 -2.4130 -2.4130 -2.3914 -2.3914 -2.3660 -2.3660 -2.3465 -2.3465 -2.3155 -2.3155 -2.2774 -2.2774 3.2136 3.2136 5.5611 5.5611 7.2009 7.2009 8.0017 8.0017 8.4663 8.4663 9.1873 9.1873 9.5982 9.5982 12.5580 12.5580 13.0862 13.0862 15.0983 15.0983 17.9640 17.9640 18.5117 18.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1715 PWs) bands (ev): -2.8403 -2.8403 -2.8188 -2.8188 -2.8040 -2.8040 -2.7966 -2.7966 -2.4000 -2.4000 -2.3792 -2.3792 -2.3700 -2.3700 -2.3452 -2.3452 -2.3213 -2.3213 -2.3176 -2.3176 3.8001 3.8001 5.1966 5.1966 7.1883 7.1883 8.0447 8.0447 8.2070 8.2070 9.1503 9.1503 9.3915 9.3915 11.9741 11.9741 13.2039 13.2039 15.3934 15.3934 17.3339 17.3339 18.2198 18.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.4082 ( 1718 PWs) bands (ev): -2.8460 -2.8460 -2.8264 -2.8264 -2.8127 -2.8127 -2.8035 -2.8035 -2.4201 -2.4201 -2.3933 -2.3933 -2.3743 -2.3743 -2.3302 -2.3302 -2.3044 -2.3044 -2.2747 -2.2747 2.8266 2.8266 5.7732 5.7732 7.1526 7.1526 7.9524 7.9524 8.5079 8.5079 9.1820 9.1820 10.1581 10.1581 12.1004 12.1004 14.3317 14.3317 15.7319 15.7319 16.5461 16.5462 17.9552 17.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650-0.2333 ( 1723 PWs) bands (ev): -2.8623 -2.8623 -2.8424 -2.8424 -2.8244 -2.8244 -2.8087 -2.8087 -2.4461 -2.4461 -2.3979 -2.3979 -2.3910 -2.3910 -2.2863 -2.2863 -2.2739 -2.2739 -2.2399 -2.2399 1.8705 1.8705 6.3302 6.3302 7.0608 7.0608 7.6623 7.6623 8.7279 8.7279 9.0564 9.0564 12.3731 12.3731 12.7773 12.7773 15.1334 15.1334 15.9417 15.9417 16.8806 16.8806 17.7577 17.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1356 0.1356 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 ( 1718 PWs) bands (ev): -2.8449 -2.8449 -2.8394 -2.8394 -2.8201 -2.8201 -2.8055 -2.8055 -2.4349 -2.4349 -2.3915 -2.3915 -2.3904 -2.3904 -2.2990 -2.2990 -2.2786 -2.2786 -2.2729 -2.2729 2.2162 2.2162 6.0338 6.0338 7.1077 7.1077 7.7889 7.7889 8.6707 8.6707 9.1099 9.1099 10.9090 10.9090 14.2971 14.2971 14.6046 14.6046 14.9159 14.9159 16.9588 16.9588 17.7557 17.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1718 PWs) bands (ev): -2.8609 -2.8609 -2.8341 -2.8341 -2.8233 -2.8233 -2.8100 -2.8100 -2.4414 -2.4414 -2.3978 -2.3978 -2.3834 -2.3834 -2.3046 -2.3046 -2.2862 -2.2862 -2.2351 -2.2351 2.1521 2.1521 6.1711 6.1711 7.1395 7.1395 7.7484 7.7484 8.6224 8.6224 9.0738 9.0738 11.6290 11.6290 13.4153 13.4153 13.7158 13.7158 14.8121 14.8121 17.6304 17.6305 18.4273 18.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1712 PWs) bands (ev): -2.8632 -2.8632 -2.8389 -2.8389 -2.8221 -2.8221 -2.8071 -2.8071 -2.4381 -2.4381 -2.3984 -2.3984 -2.3686 -2.3686 -2.3422 -2.3422 -2.2845 -2.2845 -2.2196 -2.2196 2.6390 2.6390 6.0070 6.0070 7.3001 7.3001 7.9167 7.9167 8.3606 8.3606 9.0991 9.0991 11.4484 11.4484 12.3875 12.3875 12.6648 12.6648 13.8303 13.8303 16.7594 16.7594 19.9558 19.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0516 0.0516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1710 PWs) bands (ev): -2.8536 -2.8536 -2.8379 -2.8379 -2.8283 -2.8283 -2.7945 -2.7945 -2.4220 -2.4220 -2.3987 -2.3987 -2.3755 -2.3755 -2.3486 -2.3486 -2.2975 -2.2975 -2.2361 -2.2361 3.6048 3.6048 5.6804 5.6804 7.2170 7.2170 8.1355 8.1355 8.3765 8.3765 9.0862 9.0862 9.7132 9.7132 11.4143 11.4143 11.8350 11.8350 14.6181 14.6181 17.2583 17.2583 20.1910 20.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1714 PWs) bands (ev): -2.8507 -2.8507 -2.8249 -2.8249 -2.8198 -2.8198 -2.7947 -2.7947 -2.4134 -2.4134 -2.3919 -2.3919 -2.3794 -2.3794 -2.3288 -2.3288 -2.3213 -2.3213 -2.2748 -2.2748 4.5862 4.5862 5.3061 5.3061 6.9732 6.9732 7.8689 7.8689 8.3872 8.3872 8.7996 8.7996 9.3719 9.3719 10.7060 10.7060 11.9672 11.9672 15.1793 15.1793 19.0669 19.0669 19.2647 19.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1716 PWs) bands (ev): -2.8487 -2.8487 -2.8213 -2.8213 -2.8058 -2.8058 -2.8029 -2.8029 -2.4124 -2.4124 -2.3850 -2.3850 -2.3639 -2.3639 -2.3532 -2.3532 -2.3089 -2.3089 -2.2942 -2.2942 3.8694 3.8694 5.5285 5.5285 7.1203 7.1203 8.0789 8.0789 8.2990 8.2990 8.8083 8.8083 9.8390 9.8390 10.4632 10.4632 13.0609 13.0609 15.5892 15.5892 17.8421 17.8421 18.7706 18.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1718 PWs) bands (ev): -2.8460 -2.8460 -2.8264 -2.8264 -2.8127 -2.8127 -2.8035 -2.8035 -2.4201 -2.4201 -2.3933 -2.3933 -2.3743 -2.3743 -2.3302 -2.3302 -2.3044 -2.3044 -2.2747 -2.2747 2.8266 2.8266 5.7732 5.7732 7.1526 7.1526 7.9524 7.9524 8.5079 8.5079 9.1820 9.1820 10.1581 10.1581 12.1004 12.1004 14.3317 14.3317 15.7319 15.7319 16.5461 16.5461 17.9552 17.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4949-0.1750 ( 1706 PWs) bands (ev): -2.8349 -2.8349 -2.8219 -2.8219 -2.8015 -2.8015 -2.7964 -2.7964 -2.4014 -2.4014 -2.3737 -2.3737 -2.3708 -2.3708 -2.3447 -2.3447 -2.3233 -2.3233 -2.3186 -2.3186 3.2916 3.2916 5.3044 5.3044 7.1761 7.1761 7.9933 7.9933 8.3837 8.3837 9.3171 9.3171 9.4476 9.4476 13.3350 13.3350 13.9843 13.9843 15.2613 15.2613 16.4643 16.4643 17.5325 17.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1719 PWs) bands (ev): -2.8434 -2.8434 -2.8248 -2.8248 -2.8109 -2.8109 -2.8003 -2.8003 -2.4130 -2.4130 -2.3914 -2.3914 -2.3660 -2.3660 -2.3465 -2.3465 -2.3155 -2.3155 -2.2774 -2.2774 3.2136 3.2136 5.5611 5.5611 7.2009 7.2009 8.0017 8.0017 8.4663 8.4663 9.1873 9.1873 9.5982 9.5982 12.5580 12.5580 13.0862 13.0862 15.0983 15.0983 17.9640 17.9641 18.5117 18.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1710 PWs) bands (ev): -2.8536 -2.8536 -2.8379 -2.8379 -2.8283 -2.8283 -2.7945 -2.7945 -2.4220 -2.4220 -2.3987 -2.3987 -2.3755 -2.3755 -2.3486 -2.3486 -2.2975 -2.2975 -2.2361 -2.2361 3.6048 3.6048 5.6804 5.6804 7.2170 7.2170 8.1355 8.1355 8.3765 8.3765 9.0862 9.0862 9.7132 9.7132 11.4143 11.4143 11.8350 11.8350 14.6181 14.6181 17.2583 17.2583 20.1909 20.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1712 PWs) bands (ev): -2.8539 -2.8539 -2.8494 -2.8494 -2.8436 -2.8436 -2.7871 -2.7871 -2.4211 -2.4211 -2.4033 -2.4033 -2.3919 -2.3919 -2.3377 -2.3377 -2.2889 -2.2889 -2.2203 -2.2203 4.4354 4.4354 5.6056 5.6056 6.6336 6.6336 8.1813 8.1813 8.5307 8.5307 9.2920 9.2920 9.6809 9.6809 10.5980 10.5980 10.9222 10.9222 14.2108 14.2108 16.5615 16.5615 22.1296 22.1296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1714 PWs) bands (ev): -2.8554 -2.8554 -2.8420 -2.8420 -2.8385 -2.8385 -2.7873 -2.7873 -2.4163 -2.4163 -2.4045 -2.4045 -2.3921 -2.3921 -2.3289 -2.3289 -2.3003 -2.3003 -2.2356 -2.2356 5.2660 5.2660 5.4558 5.4558 6.0854 6.0854 8.1644 8.1644 8.6101 8.6101 9.0145 9.0145 9.3002 9.3002 10.4664 10.4664 10.8793 10.8793 14.7022 14.7022 17.1537 17.1537 21.2113 21.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1714 PWs) bands (ev): -2.8507 -2.8507 -2.8249 -2.8249 -2.8198 -2.8198 -2.7947 -2.7947 -2.4134 -2.4134 -2.3919 -2.3919 -2.3794 -2.3794 -2.3288 -2.3288 -2.3213 -2.3213 -2.2748 -2.2748 4.5862 4.5862 5.3061 5.3061 6.9732 6.9732 7.8689 7.8689 8.3872 8.3872 8.7996 8.7996 9.3719 9.3719 10.7060 10.7060 11.9672 11.9672 15.1793 15.1793 19.0669 19.0669 19.2647 19.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1715 PWs) bands (ev): -2.8403 -2.8403 -2.8188 -2.8188 -2.8040 -2.8040 -2.7966 -2.7966 -2.4000 -2.4000 -2.3792 -2.3792 -2.3700 -2.3700 -2.3452 -2.3452 -2.3213 -2.3213 -2.3176 -2.3176 3.8001 3.8001 5.1966 5.1966 7.1883 7.1883 8.0447 8.0447 8.2070 8.2070 9.1503 9.1503 9.3915 9.3915 11.9741 11.9741 13.2039 13.2039 15.3934 15.3934 17.3339 17.3339 18.2198 18.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.1750 ( 1718 PWs) bands (ev): -2.8609 -2.8609 -2.8341 -2.8341 -2.8233 -2.8233 -2.8100 -2.8100 -2.4414 -2.4414 -2.3978 -2.3978 -2.3834 -2.3834 -2.3046 -2.3046 -2.2862 -2.2862 -2.2351 -2.2351 2.1521 2.1521 6.1711 6.1711 7.1395 7.1395 7.7484 7.7484 8.6224 8.6224 9.0738 9.0738 11.6290 11.6290 13.4153 13.4153 13.7158 13.7158 14.8121 14.8121 17.6304 17.6305 18.4274 18.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1723 PWs) bands (ev): -2.8623 -2.8623 -2.8424 -2.8424 -2.8244 -2.8244 -2.8087 -2.8087 -2.4461 -2.4461 -2.3979 -2.3979 -2.3910 -2.3910 -2.2863 -2.2863 -2.2739 -2.2739 -2.2399 -2.2399 1.8705 1.8705 6.3302 6.3302 7.0608 7.0608 7.6623 7.6623 8.7279 8.7279 9.0564 9.0564 12.3731 12.3731 12.7773 12.7773 15.1334 15.1334 15.9417 15.9417 16.8806 16.8806 17.7577 17.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1356 0.1356 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 ( 1711 PWs) bands (ev): -2.8527 -2.8527 -2.8312 -2.8312 -2.8168 -2.8168 -2.8035 -2.8035 -2.4249 -2.4249 -2.3966 -2.3966 -2.3665 -2.3665 -2.3466 -2.3466 -2.2991 -2.2991 -2.2493 -2.2493 2.9612 2.9612 5.8293 5.8293 7.2100 7.2100 8.0243 8.0243 8.4241 8.4241 9.1300 9.1300 10.3792 10.3792 11.4817 11.4817 13.2263 13.2263 15.3892 15.3892 17.3589 17.3589 18.5656 18.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2474-0.6999 ( 1729 PWs) bands (ev): -2.8483 -2.8483 -2.8239 -2.8239 -2.8122 -2.8122 -2.7983 -2.7983 -2.4129 -2.4129 -2.3854 -2.3854 -2.3728 -2.3728 -2.3468 -2.3468 -2.3137 -2.3137 -2.2834 -2.2834 4.0669 4.0669 5.4158 5.4158 7.1756 7.1756 8.0240 8.0240 8.2626 8.2626 8.8845 8.8845 9.4906 9.4906 10.8588 10.8588 12.3697 12.3697 16.0771 16.0771 17.2335 17.2335 19.5248 19.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1719 PWs) bands (ev): -2.8434 -2.8434 -2.8248 -2.8248 -2.8109 -2.8109 -2.8003 -2.8003 -2.4130 -2.4130 -2.3914 -2.3914 -2.3660 -2.3660 -2.3465 -2.3465 -2.3155 -2.3155 -2.2774 -2.2774 3.2136 3.2136 5.5611 5.5611 7.2009 7.2009 8.0017 8.0017 8.4663 8.4663 9.1873 9.1873 9.5982 9.5982 12.5580 12.5580 13.0862 13.0862 15.0983 15.0983 17.9640 17.9640 18.5117 18.5117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1718 PWs) bands (ev): -2.8460 -2.8460 -2.8264 -2.8264 -2.8127 -2.8127 -2.8035 -2.8035 -2.4201 -2.4201 -2.3933 -2.3933 -2.3743 -2.3743 -2.3302 -2.3302 -2.3044 -2.3044 -2.2747 -2.2747 2.8266 2.8266 5.7732 5.7732 7.1526 7.1526 7.9524 7.9524 8.5079 8.5079 9.1820 9.1820 10.1581 10.1581 12.1004 12.1004 14.3317 14.3317 15.7319 15.7319 16.5461 16.5461 17.9552 17.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 1711 PWs) bands (ev): -2.8527 -2.8527 -2.8312 -2.8312 -2.8168 -2.8168 -2.8035 -2.8035 -2.4249 -2.4249 -2.3966 -2.3966 -2.3665 -2.3665 -2.3466 -2.3466 -2.2991 -2.2991 -2.2493 -2.2493 2.9612 2.9612 5.8293 5.8293 7.2100 7.2100 8.0243 8.0243 8.4241 8.4241 9.1300 9.1300 10.3792 10.3792 11.4817 11.4817 13.2263 13.2263 15.3892 15.3892 17.3589 17.3589 18.5656 18.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 1710 PWs) bands (ev): -2.8536 -2.8536 -2.8379 -2.8379 -2.8283 -2.8283 -2.7945 -2.7945 -2.4220 -2.4220 -2.3987 -2.3987 -2.3755 -2.3755 -2.3486 -2.3486 -2.2975 -2.2975 -2.2361 -2.2361 3.6048 3.6048 5.6804 5.6804 7.2170 7.2170 8.1355 8.1355 8.3765 8.3765 9.0862 9.0862 9.7132 9.7132 11.4143 11.4143 11.8350 11.8350 14.6181 14.6181 17.2583 17.2583 20.1908 20.1908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1710 PWs) bands (ev): -2.8541 -2.8541 -2.8368 -2.8368 -2.8285 -2.8285 -2.7912 -2.7912 -2.4181 -2.4181 -2.3959 -2.3959 -2.3871 -2.3871 -2.3343 -2.3343 -2.3052 -2.3052 -2.2490 -2.2490 4.6361 4.6361 5.5113 5.5113 6.7928 6.7928 8.0108 8.0108 8.5063 8.5063 8.7776 8.7776 9.5255 9.5255 10.2844 10.2844 11.4065 11.4065 15.3639 15.3639 17.6194 17.6194 19.3095 19.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1719 PWs) bands (ev): -2.8543 -2.8543 -2.8288 -2.8288 -2.8151 -2.8151 -2.7979 -2.7979 -2.4192 -2.4192 -2.3916 -2.3916 -2.3716 -2.3716 -2.3441 -2.3441 -2.2999 -2.2999 -2.2805 -2.2805 5.0752 5.0752 5.3519 5.3519 6.8609 6.8609 7.4271 7.4271 8.5258 8.5258 8.7879 8.7879 9.5112 9.5112 10.0363 10.0363 11.5667 11.5667 16.2218 16.2218 18.0007 18.0007 19.3104 19.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1729 PWs) bands (ev): -2.8483 -2.8483 -2.8239 -2.8239 -2.8122 -2.8122 -2.7983 -2.7983 -2.4129 -2.4129 -2.3854 -2.3854 -2.3728 -2.3728 -2.3468 -2.3468 -2.3137 -2.3137 -2.2834 -2.2834 4.0669 4.0669 5.4158 5.4158 7.1756 7.1756 8.0240 8.0240 8.2626 8.2626 8.8845 8.8845 9.4906 9.4906 10.8588 10.8588 12.3697 12.3697 16.0771 16.0771 17.2335 17.2335 19.5247 19.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1715 PWs) bands (ev): -2.8403 -2.8403 -2.8188 -2.8188 -2.8040 -2.8040 -2.7966 -2.7966 -2.4000 -2.4000 -2.3792 -2.3792 -2.3700 -2.3700 -2.3452 -2.3452 -2.3213 -2.3213 -2.3176 -2.3176 3.8001 3.8001 5.1966 5.1966 7.1883 7.1883 8.0447 8.0447 8.2070 8.2070 9.1503 9.1503 9.3915 9.3915 11.9741 11.9741 13.2039 13.2039 15.3934 15.3934 17.3339 17.3339 18.2198 18.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.5774 0.4666 ( 1729 PWs) bands (ev): -2.8483 -2.8483 -2.8239 -2.8239 -2.8122 -2.8122 -2.7983 -2.7983 -2.4129 -2.4129 -2.3854 -2.3854 -2.3728 -2.3728 -2.3468 -2.3468 -2.3137 -2.3137 -2.2834 -2.2834 4.0669 4.0669 5.4158 5.4158 7.1756 7.1756 8.0240 8.0240 8.2626 8.2626 8.8845 8.8845 9.4906 9.4906 10.8588 10.8588 12.3697 12.3697 16.0771 16.0771 17.2335 17.2335 19.5248 19.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1710 PWs) bands (ev): -2.8541 -2.8541 -2.8368 -2.8368 -2.8285 -2.8285 -2.7912 -2.7912 -2.4181 -2.4181 -2.3959 -2.3959 -2.3871 -2.3871 -2.3343 -2.3343 -2.3052 -2.3052 -2.2490 -2.2490 4.6361 4.6361 5.5113 5.5113 6.7928 6.7928 8.0108 8.0108 8.5063 8.5063 8.7776 8.7776 9.5255 9.5255 10.2844 10.2844 11.4065 11.4065 15.3639 15.3639 17.6194 17.6194 19.3095 19.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1714 PWs) bands (ev): -2.8554 -2.8554 -2.8420 -2.8420 -2.8385 -2.8385 -2.7873 -2.7873 -2.4163 -2.4163 -2.4045 -2.4045 -2.3921 -2.3921 -2.3289 -2.3289 -2.3003 -2.3003 -2.2356 -2.2356 5.2660 5.2660 5.4558 5.4558 6.0854 6.0854 8.1644 8.1644 8.6101 8.6101 9.0145 9.0145 9.3002 9.3002 10.4664 10.4664 10.8793 10.8793 14.7022 14.7022 17.1537 17.1537 21.2113 21.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1714 PWs) bands (ev): -2.8507 -2.8507 -2.8249 -2.8249 -2.8198 -2.8198 -2.7947 -2.7947 -2.4134 -2.4134 -2.3919 -2.3919 -2.3794 -2.3794 -2.3288 -2.3288 -2.3213 -2.3213 -2.2748 -2.2748 4.5862 4.5862 5.3061 5.3061 6.9732 6.9732 7.8689 7.8689 8.3872 8.3872 8.7996 8.7996 9.3719 9.3719 10.7060 10.7060 11.9672 11.9672 15.1793 15.1793 19.0669 19.0669 19.2647 19.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1729 PWs) bands (ev): -2.8483 -2.8483 -2.8239 -2.8239 -2.8122 -2.8122 -2.7983 -2.7983 -2.4129 -2.4129 -2.3854 -2.3854 -2.3728 -2.3728 -2.3468 -2.3468 -2.3137 -2.3137 -2.2834 -2.2834 4.0669 4.0669 5.4158 5.4158 7.1756 7.1756 8.0240 8.0240 8.2626 8.2626 8.8845 8.8845 9.4906 9.4906 10.8588 10.8588 12.3697 12.3697 16.0771 16.0771 17.2335 17.2335 19.5248 19.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1680 0.1680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1716 PWs) bands (ev): -2.8487 -2.8487 -2.8213 -2.8213 -2.8058 -2.8058 -2.8029 -2.8029 -2.4124 -2.4124 -2.3850 -2.3850 -2.3639 -2.3639 -2.3532 -2.3532 -2.3089 -2.3089 -2.2942 -2.2942 3.8694 3.8694 5.5285 5.5285 7.1203 7.1203 8.0789 8.0789 8.2990 8.2990 8.8083 8.8083 9.8390 9.8390 10.4632 10.4632 13.0609 13.0609 15.5892 15.5892 17.8421 17.8421 18.7706 18.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1719 PWs) bands (ev): -2.8543 -2.8543 -2.8288 -2.8288 -2.8151 -2.8151 -2.7979 -2.7979 -2.4192 -2.4192 -2.3916 -2.3916 -2.3716 -2.3716 -2.3441 -2.3441 -2.2999 -2.2999 -2.2805 -2.2805 5.0752 5.0752 5.3519 5.3519 6.8609 6.8609 7.4271 7.4271 8.5258 8.5258 8.7879 8.7879 9.5112 9.5112 10.0363 10.0363 11.5667 11.5667 16.2218 16.2218 18.0007 18.0007 19.3104 19.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3479 ev ! total energy = -407.31432119 Ry Harris-Foulkes estimate = -407.31432119 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.19999374 Ry hartree contribution = 129.87181377 Ry xc contribution = -110.89972959 Ry ewald contribution = -250.08625005 Ry smearing contrib. (-TS) = -0.00016159 Ry convergence has been achieved in 8 iterations Writing output data file Ga2Pt.save init_run : 0.96s CPU 1.06s WALL ( 1 calls) electrons : 23.16s CPU 23.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.75s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.95s CPU 19.56s WALL ( 9 calls) sum_band : 3.66s CPU 3.71s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.53s CPU 0.54s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 836 calls) cegterg : 18.26s CPU 18.60s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.21s WALL ( 396 calls) addusdens : 0.33s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 9.99s CPU 10.26s WALL ( 1723 calls) s_psi : 0.71s CPU 0.71s WALL ( 1723 calls) g_psi : 0.00s CPU 0.02s WALL ( 1283 calls) cdiaghg : 6.92s CPU 6.95s WALL ( 1635 calls) cegterg:over : 0.46s CPU 0.44s WALL ( 1283 calls) cegterg:upda : 0.28s CPU 0.31s WALL ( 1283 calls) cegterg:last : 0.12s CPU 0.14s WALL ( 396 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 1635 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 1635 calls) cdiaghg:para : 0.40s CPU 0.40s WALL ( 3270 calls) Called by h_psi: h_psi:vloc : 8.51s CPU 8.73s WALL ( 1723 calls) h_psi:vnl : 1.46s CPU 1.52s WALL ( 1723 calls) add_vuspsi : 0.80s CPU 0.86s WALL ( 1723 calls) General routines calbec : 0.88s CPU 0.87s WALL ( 2119 calls) fft : 0.07s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 9.46s CPU 9.50s WALL ( 222652 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.70s CPU 4.87s WALL ( 222997 calls) PWSCF : 26.98s CPU 29.35s WALL This run was terminated on: 18:28:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=