Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:47 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 50 50 14 1429 1429 216 Max 51 51 15 1434 1434 220 Sum 1813 1813 511 51493 51493 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0268 a.u. unit-cell volume = 365.6869 (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 = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.026782 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Li 3.00 6.94100 Li( 1.00) Rh 17.00 102.90550 Rh( 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: 51493 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 368, 56) NL pseudopotentials 0.33 Mb ( 184, 116) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1430) G-vector shells 0.00 Mb ( 389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 368, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.20 Mb ( 116, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.98948, renormalised to 46.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 12.1 secs total energy = -583.23562710 Ry Harris-Foulkes estimate = -583.62852523 Ry estimated scf accuracy < 0.46434911 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.2 total cpu time spent up to now is 20.8 secs total energy = -582.94734510 Ry Harris-Foulkes estimate = -584.11068435 Ry estimated scf accuracy < 3.87868902 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.9 total cpu time spent up to now is 28.2 secs total energy = -583.52227403 Ry Harris-Foulkes estimate = -583.53071851 Ry estimated scf accuracy < 0.02426737 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 2.1 total cpu time spent up to now is 35.1 secs total energy = -583.52502756 Ry Harris-Foulkes estimate = -583.52596729 Ry estimated scf accuracy < 0.00192576 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 2.2 total cpu time spent up to now is 42.4 secs total energy = -583.52547109 Ry Harris-Foulkes estimate = -583.52550148 Ry estimated scf accuracy < 0.00007223 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.1 total cpu time spent up to now is 48.9 secs total energy = -583.52548367 Ry Harris-Foulkes estimate = -583.52548409 Ry estimated scf accuracy < 0.00000111 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 3.1 total cpu time spent up to now is 56.3 secs total energy = -583.52548393 Ry Harris-Foulkes estimate = -583.52548396 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 63.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -64.5871 -64.5871 -35.2123 -35.2123 -32.5410 -32.5410 -31.3185 -31.3185 -31.3185 -31.3185 -1.5950 -1.5950 -1.5950 -1.5950 -1.5537 -1.5537 -1.5537 -1.5537 -1.1838 -1.1838 -1.1249 -1.1249 -1.1249 -1.1249 -1.0068 -1.0068 -0.9636 -0.9636 -0.9636 -0.9636 3.0677 3.0677 9.6267 9.6267 9.6267 9.6267 9.7040 9.7040 11.4044 11.4044 11.4044 11.4044 13.2994 13.2994 16.9029 16.9029 16.9825 16.9825 16.9825 16.9825 18.0060 18.0060 18.0060 18.0060 18.0135 18.0135 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 0.0000 0.1750 ( 6435 PWs) bands (ev): -64.5871 -64.5871 -35.2125 -35.2125 -32.5410 -32.5410 -31.3190 -31.3190 -31.3187 -31.3187 -1.5874 -1.5874 -1.5846 -1.5846 -1.5528 -1.5528 -1.5498 -1.5498 -1.1769 -1.1769 -1.1222 -1.1222 -1.1218 -1.1218 -1.0127 -1.0127 -0.9792 -0.9792 -0.9772 -0.9772 3.3152 3.3152 9.0610 9.0610 9.7192 9.7192 9.7944 9.7944 11.2818 11.2818 11.3222 11.3222 13.7849 13.7849 15.4661 15.4661 16.6596 16.6596 16.6843 16.6843 17.5628 17.5628 17.7538 17.7538 17.8403 17.8403 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 0.0020 0.0020 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 ( 6435 PWs) bands (ev): -64.5871 -64.5871 -35.2130 -35.2130 -32.5409 -32.5409 -31.3202 -31.3202 -31.3189 -31.3189 -1.5696 -1.5696 -1.5607 -1.5607 -1.5484 -1.5484 -1.5409 -1.5409 -1.1537 -1.1537 -1.1150 -1.1150 -1.1125 -1.1125 -1.0330 -1.0330 -1.0190 -1.0190 -1.0121 -1.0121 4.0263 4.0263 7.9310 7.9310 9.8662 9.8662 10.0024 10.0024 11.1721 11.1721 11.3018 11.3018 12.8505 12.8505 15.4499 15.4499 15.6521 15.6521 15.8083 15.8083 17.3644 17.3644 17.3695 17.3695 17.8423 17.8423 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 0.0000 0.5249 ( 6445 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5409 -32.5409 -31.3210 -31.3210 -31.3192 -31.3192 -1.5544 -1.5544 -1.5491 -1.5491 -1.5340 -1.5340 -1.5336 -1.5336 -1.1175 -1.1175 -1.1004 -1.1004 -1.0926 -1.0926 -1.0675 -1.0675 -1.0636 -1.0636 -1.0529 -1.0529 5.0377 5.0377 6.7468 6.7468 9.8852 9.8852 10.0455 10.0455 11.3191 11.3191 11.5353 11.5353 11.7332 11.7332 14.7133 14.7133 14.9306 14.9306 16.1675 16.1675 17.2415 17.2415 17.3411 17.3411 17.8620 17.8620 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 0.1650-0.0583 ( 6435 PWs) bands (ev): -64.5871 -64.5871 -35.2125 -35.2125 -32.5410 -32.5410 -31.3190 -31.3190 -31.3187 -31.3187 -1.5874 -1.5874 -1.5846 -1.5846 -1.5528 -1.5528 -1.5498 -1.5498 -1.1769 -1.1769 -1.1222 -1.1222 -1.1218 -1.1218 -1.0127 -1.0127 -0.9792 -0.9792 -0.9772 -0.9772 3.3152 3.3152 9.0610 9.0610 9.7192 9.7192 9.7944 9.7944 11.2818 11.2818 11.3222 11.3222 13.7849 13.7849 15.4661 15.4661 16.6596 16.6596 16.6843 16.6843 17.5628 17.5628 17.7538 17.7538 17.8403 17.8403 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 0.0020 0.0020 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 ( 6423 PWs) bands (ev): -64.5871 -64.5871 -35.2126 -35.2126 -32.5409 -32.5409 -31.3191 -31.3191 -31.3188 -31.3188 -1.5916 -1.5916 -1.5772 -1.5772 -1.5519 -1.5519 -1.5499 -1.5499 -1.1754 -1.1754 -1.1242 -1.1242 -1.1172 -1.1172 -1.0136 -1.0136 -0.9996 -0.9996 -0.9642 -0.9642 3.4000 3.4000 9.0625 9.0625 9.6971 9.6971 9.7533 9.7533 11.0562 11.0562 11.4417 11.4417 14.0112 14.0112 15.3896 15.3896 15.4967 15.4967 16.5895 16.5895 17.4335 17.4335 18.2165 18.2165 18.3096 18.3096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6427 PWs) bands (ev): -64.5871 -64.5871 -35.2130 -35.2130 -32.5409 -32.5409 -31.3200 -31.3200 -31.3191 -31.3191 -1.5811 -1.5811 -1.5606 -1.5606 -1.5496 -1.5496 -1.5428 -1.5428 -1.1592 -1.1592 -1.1226 -1.1226 -1.1060 -1.1060 -1.0383 -1.0383 -1.0259 -1.0259 -0.9789 -0.9789 3.9649 3.9649 8.2681 8.2681 9.8342 9.8342 9.9563 9.9563 10.7856 10.7856 11.4548 11.4548 13.3410 13.3410 14.5290 14.5290 14.9037 14.9037 15.5831 15.5831 17.9767 17.9767 18.5186 18.5186 18.7712 18.7712 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 0.4666 ( 6448 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5408 -32.5408 -31.3209 -31.3209 -31.3194 -31.3194 -1.5642 -1.5642 -1.5507 -1.5507 -1.5422 -1.5422 -1.5326 -1.5326 -1.1285 -1.1285 -1.1178 -1.1178 -1.0886 -1.0886 -1.0748 -1.0748 -1.0520 -1.0520 -1.0150 -1.0150 4.9164 4.9164 7.1952 7.1952 9.8449 9.8449 10.0380 10.0380 10.9956 10.9956 11.5132 11.5132 11.8347 11.8347 13.9462 13.9462 14.2181 14.2181 15.9714 15.9714 18.2082 18.2082 18.3378 18.3378 19.1794 19.1794 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 0.1650-0.5832 ( 6451 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5408 -32.5408 -31.3212 -31.3212 -31.3195 -31.3195 -1.5568 -1.5568 -1.5513 -1.5513 -1.5332 -1.5332 -1.5315 -1.5315 -1.1136 -1.1136 -1.1050 -1.1050 -1.0942 -1.0942 -1.0771 -1.0771 -1.0539 -1.0539 -1.0502 -1.0502 5.5388 5.5388 6.5458 6.5458 9.7095 9.7095 10.1208 10.1208 11.1552 11.1552 11.3988 11.3988 11.6503 11.6503 13.4664 13.4664 14.2546 14.2546 16.3602 16.3602 17.7918 17.7918 18.0770 18.0770 19.5675 19.5675 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 ( 6441 PWs) bands (ev): -64.5870 -64.5870 -35.2133 -35.2133 -32.5408 -32.5408 -31.3206 -31.3206 -31.3193 -31.3193 -1.5680 -1.5680 -1.5502 -1.5502 -1.5448 -1.5448 -1.5357 -1.5357 -1.1379 -1.1379 -1.1178 -1.1178 -1.0969 -1.0969 -1.0584 -1.0584 -1.0440 -1.0440 -1.0123 -1.0123 4.5633 4.5633 7.5257 7.5257 9.6698 9.6698 10.2392 10.2392 10.9116 10.9116 11.5304 11.5304 12.2297 12.2297 13.5526 13.5526 15.3854 15.3854 16.3690 16.3690 17.0923 17.0923 17.9743 17.9743 19.7107 19.7107 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 0.1650-0.2333 ( 6457 PWs) bands (ev): -64.5871 -64.5871 -35.2128 -35.2128 -32.5409 -32.5409 -31.3197 -31.3197 -31.3189 -31.3189 -1.5818 -1.5818 -1.5668 -1.5668 -1.5512 -1.5512 -1.5445 -1.5445 -1.1648 -1.1648 -1.1214 -1.1214 -1.1134 -1.1134 -1.0224 -1.0224 -1.0149 -1.0149 -0.9834 -0.9834 3.7213 3.7213 8.4755 8.4755 9.6843 9.6843 10.0222 10.0222 10.9909 10.9909 11.3965 11.3965 13.8789 13.8789 14.1768 14.1768 15.6728 15.6728 16.7631 16.7631 17.1986 17.1986 18.2068 18.2068 18.3953 18.3953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6435 PWs) bands (ev): -64.5871 -64.5871 -35.2130 -35.2130 -32.5409 -32.5409 -31.3201 -31.3201 -31.3189 -31.3189 -1.5696 -1.5696 -1.5607 -1.5607 -1.5484 -1.5484 -1.5409 -1.5409 -1.1537 -1.1537 -1.1150 -1.1150 -1.1125 -1.1125 -1.0330 -1.0330 -1.0190 -1.0190 -1.0121 -1.0121 4.0263 4.0263 7.9310 7.9310 9.8662 9.8662 10.0024 10.0024 11.1721 11.1721 11.3018 11.3018 12.8505 12.8505 15.4499 15.4499 15.6521 15.6521 15.8083 15.8083 17.3644 17.3644 17.3695 17.3695 17.8423 17.8423 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 0.0583 ( 6427 PWs) bands (ev): -64.5871 -64.5871 -35.2130 -35.2130 -32.5409 -32.5409 -31.3200 -31.3200 -31.3191 -31.3191 -1.5811 -1.5811 -1.5606 -1.5606 -1.5496 -1.5496 -1.5428 -1.5428 -1.1592 -1.1592 -1.1226 -1.1226 -1.1060 -1.1060 -1.0383 -1.0383 -1.0259 -1.0259 -0.9789 -0.9789 3.9649 3.9649 8.2681 8.2681 9.8342 9.8342 9.9563 9.9563 10.7856 10.7856 11.4548 11.4548 13.3410 13.3410 14.5290 14.5290 14.9037 14.9037 15.5831 15.5831 17.9767 17.9767 18.5186 18.5186 18.7711 18.7712 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 0.2333 ( 6438 PWs) bands (ev): -64.5870 -64.5870 -35.2132 -35.2132 -32.5407 -32.5407 -31.3205 -31.3205 -31.3195 -31.3195 -1.5843 -1.5843 -1.5606 -1.5606 -1.5509 -1.5509 -1.5369 -1.5369 -1.1536 -1.1536 -1.1255 -1.1255 -1.0933 -1.0933 -1.0706 -1.0706 -1.0259 -1.0259 -0.9645 -0.9645 4.3794 4.3794 8.2082 8.2082 9.9495 9.9495 10.0532 10.0532 10.1790 10.1790 11.5359 11.5359 13.3580 13.3580 13.5048 13.5048 13.7799 13.7799 14.9092 14.9092 17.9420 17.9420 19.7135 19.7135 19.8374 19.8374 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6447 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5406 -32.5406 -31.3213 -31.3213 -31.3199 -31.3199 -1.5759 -1.5759 -1.5567 -1.5567 -1.5537 -1.5537 -1.5285 -1.5285 -1.1356 -1.1356 -1.1262 -1.1262 -1.0993 -1.0993 -1.0757 -1.0757 -1.0379 -1.0379 -0.9780 -0.9780 5.2047 5.2047 7.6377 7.6377 9.4521 9.4521 10.2552 10.2552 10.4486 10.4486 11.5438 11.5438 11.9128 11.9128 12.8029 12.8029 13.2383 13.2383 15.5282 15.5282 18.5789 18.5789 20.0794 20.0794 20.1958 20.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6464 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5406 -32.5406 -31.3215 -31.3215 -31.3201 -31.3201 -1.5679 -1.5679 -1.5565 -1.5565 -1.5410 -1.5410 -1.5285 -1.5285 -1.1279 -1.1279 -1.1139 -1.1139 -1.1069 -1.1069 -1.0618 -1.0618 -1.0529 -1.0529 -1.0117 -1.0117 6.1692 6.1692 6.7631 6.7631 9.0726 9.0726 10.3873 10.3873 10.5506 10.5506 11.2619 11.2619 11.6327 11.6327 12.6706 12.6706 13.1155 13.1155 16.1646 16.1646 19.2998 19.2998 19.7729 19.7729 20.0015 20.0015 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 0.3299-0.4666 ( 6447 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5407 -32.5407 -31.3211 -31.3211 -31.3200 -31.3200 -1.5675 -1.5675 -1.5498 -1.5498 -1.5380 -1.5380 -1.5314 -1.5314 -1.1258 -1.1258 -1.1149 -1.1149 -1.0870 -1.0870 -1.0805 -1.0805 -1.0458 -1.0458 -1.0275 -1.0275 5.5010 5.5010 7.0755 7.0755 9.2655 9.2655 10.5367 10.5367 10.7801 10.7801 11.0220 11.0220 12.0525 12.0525 12.3460 12.3460 14.1516 14.1516 16.5742 16.5742 17.9498 17.9498 19.1727 19.1727 21.0476 21.0476 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 ( 6441 PWs) bands (ev): -64.5870 -64.5870 -35.2133 -35.2133 -32.5408 -32.5408 -31.3206 -31.3206 -31.3193 -31.3193 -1.5680 -1.5680 -1.5502 -1.5502 -1.5448 -1.5448 -1.5357 -1.5357 -1.1379 -1.1379 -1.1178 -1.1178 -1.0969 -1.0969 -1.0584 -1.0584 -1.0440 -1.0440 -1.0123 -1.0123 4.5633 4.5633 7.5257 7.5257 9.6698 9.6698 10.2392 10.2392 10.9116 10.9116 11.5304 11.5304 12.2297 12.2297 13.5526 13.5526 15.3854 15.3854 16.3690 16.3690 17.0923 17.0923 17.9743 17.9743 19.7107 19.7107 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 ( 6445 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5409 -32.5409 -31.3210 -31.3210 -31.3192 -31.3192 -1.5544 -1.5544 -1.5491 -1.5491 -1.5340 -1.5340 -1.5336 -1.5336 -1.1175 -1.1175 -1.1004 -1.1004 -1.0926 -1.0926 -1.0675 -1.0675 -1.0636 -1.0636 -1.0529 -1.0529 5.0377 5.0377 6.7468 6.7468 9.8852 9.8852 10.0455 10.0455 11.3191 11.3191 11.5353 11.5353 11.7332 11.7332 14.7133 14.7133 14.9306 14.9306 16.1675 16.1675 17.2415 17.2415 17.3411 17.3411 17.8620 17.8620 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 0.4949-0.0000 ( 6448 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5408 -32.5408 -31.3209 -31.3209 -31.3194 -31.3194 -1.5642 -1.5642 -1.5507 -1.5507 -1.5422 -1.5422 -1.5326 -1.5326 -1.1285 -1.1285 -1.1178 -1.1178 -1.0886 -1.0886 -1.0748 -1.0748 -1.0520 -1.0520 -1.0150 -1.0150 4.9164 4.9164 7.1952 7.1952 9.8449 9.8449 10.0380 10.0380 10.9956 10.9956 11.5132 11.5132 11.8347 11.8347 13.9462 13.9462 14.2181 14.2181 15.9714 15.9714 18.2082 18.2082 18.3378 18.3378 19.1794 19.1794 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 ( 6447 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5406 -32.5406 -31.3213 -31.3213 -31.3199 -31.3199 -1.5759 -1.5759 -1.5567 -1.5567 -1.5537 -1.5537 -1.5285 -1.5285 -1.1356 -1.1356 -1.1262 -1.1262 -1.0993 -1.0993 -1.0757 -1.0757 -1.0379 -1.0379 -0.9780 -0.9780 5.2047 5.2047 7.6377 7.6377 9.4521 9.4521 10.2551 10.2551 10.4486 10.4486 11.5438 11.5438 11.9128 11.9128 12.8029 12.8029 13.2383 13.2383 15.5282 15.5282 18.5789 18.5789 20.0794 20.0794 20.1958 20.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6458 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5404 -32.5404 -31.3219 -31.3219 -31.3201 -31.3201 -1.5788 -1.5788 -1.5648 -1.5648 -1.5596 -1.5596 -1.5244 -1.5244 -1.1336 -1.1336 -1.1289 -1.1289 -1.1150 -1.1150 -1.0674 -1.0674 -1.0325 -1.0325 -0.9633 -0.9633 5.8254 5.8254 7.7233 7.7233 8.5929 8.5929 10.6606 10.6606 10.7137 10.7137 11.5980 11.5980 11.7727 11.7727 11.9330 11.9330 12.2632 12.2632 15.2809 15.2809 18.2864 18.2864 21.9163 21.9164 22.0870 22.0871 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 ( 6477 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5404 -32.5404 -31.3219 -31.3219 -31.3202 -31.3202 -1.5754 -1.5754 -1.5650 -1.5650 -1.5537 -1.5537 -1.5243 -1.5243 -1.1316 -1.1316 -1.1217 -1.1217 -1.1202 -1.1202 -1.0593 -1.0593 -1.0414 -1.0414 -0.9766 -0.9766 6.3518 6.3518 7.3930 7.3930 8.2886 8.2886 10.6229 10.6229 10.8126 10.8126 11.2489 11.2489 11.4633 11.4633 12.1382 12.1382 12.3763 12.3763 15.6357 15.6357 18.6894 18.6894 21.3565 21.3565 21.5799 21.5799 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 ( 6464 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5406 -32.5406 -31.3215 -31.3215 -31.3201 -31.3201 -1.5679 -1.5679 -1.5565 -1.5565 -1.5410 -1.5410 -1.5285 -1.5285 -1.1279 -1.1279 -1.1139 -1.1139 -1.1069 -1.1069 -1.0618 -1.0618 -1.0529 -1.0529 -1.0117 -1.0117 6.1692 6.1692 6.7631 6.7631 9.0726 9.0726 10.3873 10.3873 10.5506 10.5506 11.2619 11.2619 11.6327 11.6327 12.6706 12.6706 13.1155 13.1155 16.1646 16.1646 19.2998 19.2998 19.7729 19.7729 20.0015 20.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6451 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5408 -32.5408 -31.3212 -31.3212 -31.3195 -31.3195 -1.5568 -1.5568 -1.5513 -1.5513 -1.5332 -1.5332 -1.5315 -1.5315 -1.1136 -1.1136 -1.1050 -1.1050 -1.0942 -1.0942 -1.0771 -1.0771 -1.0539 -1.0539 -1.0502 -1.0502 5.5388 5.5388 6.5458 6.5458 9.7095 9.7095 10.1208 10.1208 11.1552 11.1552 11.3988 11.3988 11.6503 11.6503 13.4664 13.4664 14.2546 14.2546 16.3602 16.3602 17.7918 17.7918 18.0770 18.0770 19.5675 19.5675 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 ( 6427 PWs) bands (ev): -64.5871 -64.5871 -35.2130 -35.2130 -32.5409 -32.5409 -31.3200 -31.3200 -31.3191 -31.3191 -1.5811 -1.5811 -1.5606 -1.5606 -1.5496 -1.5496 -1.5428 -1.5428 -1.1592 -1.1592 -1.1226 -1.1226 -1.1060 -1.1060 -1.0383 -1.0383 -1.0259 -1.0259 -0.9789 -0.9789 3.9649 3.9649 8.2681 8.2681 9.8342 9.8342 9.9563 9.9563 10.7856 10.7856 11.4548 11.4548 13.3410 13.3410 14.5290 14.5290 14.9037 14.9037 15.5831 15.5831 17.9767 17.9767 18.5186 18.5186 18.7711 18.7712 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 0.2474-0.0000 ( 6457 PWs) bands (ev): -64.5871 -64.5871 -35.2128 -35.2128 -32.5409 -32.5409 -31.3197 -31.3197 -31.3189 -31.3189 -1.5818 -1.5818 -1.5668 -1.5668 -1.5512 -1.5512 -1.5445 -1.5445 -1.1648 -1.1648 -1.1214 -1.1214 -1.1134 -1.1134 -1.0224 -1.0224 -1.0149 -1.0149 -0.9834 -0.9834 3.7213 3.7213 8.4755 8.4755 9.6843 9.6843 10.0222 10.0222 10.9909 10.9909 11.3965 11.3965 13.8789 13.8789 14.1768 14.1768 15.6728 15.6728 16.7631 16.7631 17.1986 17.1986 18.2068 18.2068 18.3953 18.3953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6442 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5408 -32.5408 -31.3207 -31.3207 -31.3196 -31.3196 -1.5746 -1.5746 -1.5524 -1.5524 -1.5488 -1.5488 -1.5340 -1.5340 -1.1408 -1.1408 -1.1231 -1.1231 -1.0902 -1.0902 -1.0741 -1.0741 -1.0382 -1.0382 -0.9901 -0.9901 4.6666 4.6666 7.7372 7.7372 9.6555 9.6555 10.3481 10.3481 10.4563 10.4563 11.5525 11.5525 12.3785 12.3785 12.9857 12.9857 14.5084 14.5084 15.9565 15.9565 18.0951 18.0951 18.8886 18.8886 19.4462 19.4462 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 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5407 -32.5407 -31.3213 -31.3213 -31.3200 -31.3200 -1.5667 -1.5667 -1.5531 -1.5531 -1.5393 -1.5393 -1.5300 -1.5300 -1.1264 -1.1264 -1.1146 -1.1146 -1.0952 -1.0952 -1.0758 -1.0758 -1.0479 -1.0479 -1.0193 -1.0193 5.6818 5.6818 6.9483 6.9483 9.4795 9.4795 10.0476 10.0476 10.7955 10.7955 11.3187 11.3187 11.7300 11.7300 12.6028 12.6028 13.7375 13.7375 16.7781 16.7781 17.6299 17.6299 19.7958 19.7958 20.3954 20.3954 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 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6448 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5408 -32.5408 -31.3209 -31.3209 -31.3194 -31.3194 -1.5642 -1.5642 -1.5507 -1.5507 -1.5422 -1.5422 -1.5326 -1.5326 -1.1285 -1.1285 -1.1178 -1.1178 -1.0886 -1.0886 -1.0748 -1.0748 -1.0520 -1.0520 -1.0150 -1.0150 4.9164 4.9164 7.1952 7.1952 9.8449 9.8449 10.0380 10.0380 10.9956 10.9956 11.5132 11.5132 11.8347 11.8347 13.9462 13.9462 14.2181 14.2181 15.9714 15.9714 18.2082 18.2082 18.3378 18.3378 19.1794 19.1794 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 0.4124-0.0583 ( 6441 PWs) bands (ev): -64.5870 -64.5870 -35.2133 -35.2133 -32.5408 -32.5408 -31.3206 -31.3206 -31.3193 -31.3193 -1.5680 -1.5680 -1.5502 -1.5502 -1.5448 -1.5448 -1.5357 -1.5357 -1.1379 -1.1379 -1.1178 -1.1178 -1.0969 -1.0969 -1.0584 -1.0584 -1.0440 -1.0440 -1.0123 -1.0123 4.5633 4.5633 7.5257 7.5257 9.6698 9.6698 10.2392 10.2392 10.9116 10.9116 11.5304 11.5304 12.2297 12.2297 13.5526 13.5526 15.3854 15.3854 16.3690 16.3690 17.0923 17.0923 17.9743 17.9743 19.7107 19.7107 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 0.1166 ( 6442 PWs) bands (ev): -64.5870 -64.5870 -35.2134 -35.2134 -32.5408 -32.5408 -31.3207 -31.3207 -31.3196 -31.3196 -1.5746 -1.5746 -1.5524 -1.5524 -1.5488 -1.5488 -1.5340 -1.5340 -1.1408 -1.1408 -1.1231 -1.1231 -1.0902 -1.0902 -1.0741 -1.0741 -1.0382 -1.0382 -0.9901 -0.9901 4.6666 4.6666 7.7372 7.7372 9.6555 9.6555 10.3481 10.3481 10.4563 10.4563 11.5526 11.5526 12.3785 12.3785 12.9857 12.9857 14.5084 14.5084 15.9565 15.9565 18.0951 18.0951 18.8886 18.8886 19.4462 19.4462 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 ( 6447 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5406 -32.5406 -31.3213 -31.3213 -31.3199 -31.3199 -1.5759 -1.5759 -1.5567 -1.5567 -1.5537 -1.5537 -1.5285 -1.5285 -1.1356 -1.1356 -1.1262 -1.1262 -1.0993 -1.0993 -1.0757 -1.0757 -1.0379 -1.0379 -0.9780 -0.9780 5.2047 5.2047 7.6377 7.6377 9.4521 9.4521 10.2551 10.2551 10.4486 10.4486 11.5438 11.5438 11.9128 11.9128 12.8029 12.8029 13.2383 13.2383 15.5282 15.5282 18.5789 18.5789 20.0794 20.0794 20.1958 20.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5405 -32.5405 -31.3217 -31.3217 -31.3202 -31.3202 -1.5739 -1.5739 -1.5604 -1.5604 -1.5487 -1.5487 -1.5262 -1.5262 -1.1326 -1.1326 -1.1201 -1.1201 -1.1110 -1.1110 -1.0639 -1.0639 -1.0435 -1.0435 -0.9887 -0.9887 6.0438 6.0438 7.3255 7.3255 8.8482 8.8482 9.9594 9.9594 10.9072 10.9072 11.3486 11.3486 11.7861 11.7861 11.8890 11.8890 13.0245 13.0245 16.0384 16.0384 18.9899 18.9899 19.4499 19.4499 21.7054 21.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6481 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5405 -32.5405 -31.3216 -31.3216 -31.3204 -31.3204 -1.5720 -1.5720 -1.5571 -1.5571 -1.5376 -1.5376 -1.5308 -1.5308 -1.1328 -1.1328 -1.1184 -1.1184 -1.0956 -1.0956 -1.0746 -1.0746 -1.0337 -1.0337 -1.0169 -1.0169 6.6501 6.6501 6.7130 6.7130 8.9073 8.9073 9.5968 9.5968 11.0827 11.0827 11.1961 11.1961 11.6482 11.6482 12.0604 12.0604 13.1635 13.1635 16.8473 16.8473 18.2543 18.2543 19.9943 19.9943 21.4438 21.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5407 -32.5407 -31.3213 -31.3213 -31.3200 -31.3200 -1.5667 -1.5667 -1.5531 -1.5531 -1.5393 -1.5393 -1.5300 -1.5300 -1.1264 -1.1264 -1.1146 -1.1146 -1.0952 -1.0952 -1.0758 -1.0758 -1.0479 -1.0479 -1.0193 -1.0193 5.6818 5.6818 6.9483 6.9483 9.4795 9.4795 10.0476 10.0476 10.7955 10.7955 11.3187 11.3187 11.7300 11.7300 12.6028 12.6028 13.7375 13.7375 16.7781 16.7781 17.6299 17.6299 19.7958 19.7958 20.3954 20.3954 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 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6451 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5408 -32.5408 -31.3212 -31.3212 -31.3195 -31.3195 -1.5568 -1.5568 -1.5513 -1.5513 -1.5332 -1.5332 -1.5315 -1.5315 -1.1136 -1.1136 -1.1050 -1.1050 -1.0942 -1.0942 -1.0771 -1.0771 -1.0539 -1.0539 -1.0502 -1.0502 5.5388 5.5388 6.5458 6.5458 9.7095 9.7095 10.1208 10.1208 11.1552 11.1552 11.3988 11.3988 11.6503 11.6503 13.4664 13.4664 14.2546 14.2546 16.3602 16.3602 17.7918 17.7918 18.0770 18.0770 19.5675 19.5675 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 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5407 -32.5407 -31.3213 -31.3213 -31.3200 -31.3200 -1.5667 -1.5667 -1.5531 -1.5531 -1.5393 -1.5393 -1.5300 -1.5300 -1.1264 -1.1264 -1.1146 -1.1146 -1.0952 -1.0952 -1.0758 -1.0758 -1.0479 -1.0479 -1.0193 -1.0193 5.6818 5.6818 6.9483 6.9483 9.4795 9.4795 10.0476 10.0476 10.7955 10.7955 11.3187 11.3187 11.7300 11.7300 12.6028 12.6028 13.7375 13.7375 16.7781 16.7781 17.6299 17.6299 19.7958 19.7958 20.3954 20.3954 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 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5405 -32.5405 -31.3217 -31.3217 -31.3202 -31.3202 -1.5739 -1.5739 -1.5604 -1.5604 -1.5487 -1.5487 -1.5262 -1.5262 -1.1326 -1.1326 -1.1201 -1.1201 -1.1110 -1.1110 -1.0639 -1.0639 -1.0435 -1.0435 -0.9887 -0.9887 6.0438 6.0438 7.3255 7.3255 8.8482 8.8482 9.9594 9.9594 10.9072 10.9072 11.3486 11.3486 11.7861 11.7861 11.8890 11.8890 13.0245 13.0245 16.0384 16.0384 18.9899 18.9899 19.4499 19.4499 21.7054 21.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6477 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5404 -32.5404 -31.3219 -31.3219 -31.3202 -31.3202 -1.5754 -1.5754 -1.5650 -1.5650 -1.5537 -1.5537 -1.5243 -1.5243 -1.1316 -1.1316 -1.1217 -1.1217 -1.1202 -1.1202 -1.0593 -1.0593 -1.0414 -1.0414 -0.9766 -0.9766 6.3518 6.3518 7.3930 7.3930 8.2886 8.2886 10.6229 10.6229 10.8126 10.8126 11.2489 11.2489 11.4633 11.4633 12.1382 12.1382 12.3763 12.3763 15.6357 15.6357 18.6894 18.6894 21.3565 21.3565 21.5799 21.5799 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 ( 6464 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5406 -32.5406 -31.3215 -31.3215 -31.3201 -31.3201 -1.5679 -1.5679 -1.5565 -1.5565 -1.5410 -1.5410 -1.5285 -1.5285 -1.1279 -1.1279 -1.1139 -1.1139 -1.1069 -1.1069 -1.0618 -1.0618 -1.0529 -1.0529 -1.0117 -1.0117 6.1692 6.1692 6.7631 6.7631 9.0726 9.0726 10.3873 10.3873 10.5506 10.5506 11.2619 11.2619 11.6327 11.6327 12.6706 12.6706 13.1155 13.1155 16.1646 16.1646 19.2998 19.2998 19.7729 19.7729 20.0015 20.0015 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 0.2333 ( 6470 PWs) bands (ev): -64.5870 -64.5870 -35.2137 -35.2137 -32.5407 -32.5407 -31.3213 -31.3213 -31.3200 -31.3200 -1.5667 -1.5667 -1.5531 -1.5531 -1.5393 -1.5393 -1.5300 -1.5300 -1.1264 -1.1264 -1.1146 -1.1146 -1.0952 -1.0952 -1.0758 -1.0758 -1.0479 -1.0479 -1.0193 -1.0193 5.6818 5.6818 6.9483 6.9483 9.4795 9.4795 10.0476 10.0476 10.7955 10.7955 11.3187 11.3187 11.7300 11.7300 12.6028 12.6028 13.7375 13.7375 16.7781 16.7781 17.6299 17.6299 19.7958 19.7958 20.3954 20.3954 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 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6447 PWs) bands (ev): -64.5870 -64.5870 -35.2136 -35.2136 -32.5407 -32.5407 -31.3211 -31.3211 -31.3200 -31.3200 -1.5675 -1.5675 -1.5498 -1.5498 -1.5380 -1.5380 -1.5314 -1.5314 -1.1258 -1.1258 -1.1149 -1.1149 -1.0870 -1.0870 -1.0805 -1.0805 -1.0458 -1.0458 -1.0275 -1.0275 5.5010 5.5010 7.0755 7.0755 9.2655 9.2655 10.5367 10.5367 10.7801 10.7801 11.0220 11.0220 12.0525 12.0525 12.3460 12.3460 14.1516 14.1516 16.5742 16.5742 17.9498 17.9498 19.1727 19.1727 21.0476 21.0476 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 ( 6481 PWs) bands (ev): -64.5870 -64.5870 -35.2138 -35.2138 -32.5405 -32.5405 -31.3216 -31.3216 -31.3204 -31.3204 -1.5720 -1.5720 -1.5571 -1.5571 -1.5376 -1.5376 -1.5308 -1.5308 -1.1328 -1.1328 -1.1184 -1.1184 -1.0956 -1.0956 -1.0746 -1.0746 -1.0337 -1.0337 -1.0169 -1.0169 6.6501 6.6501 6.7130 6.7130 8.9073 8.9073 9.5968 9.5968 11.0827 11.0827 11.1961 11.1961 11.6482 11.6482 12.0604 12.0604 13.1635 13.1635 16.8473 16.8473 18.2543 18.2543 19.9943 19.9943 21.4438 21.4438 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 the Fermi energy is 13.7005 ev ! total energy = -583.52548394 Ry Harris-Foulkes estimate = -583.52548394 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -261.37729551 Ry hartree contribution = 171.07563888 Ry xc contribution = -120.63539346 Ry ewald contribution = -372.58836752 Ry smearing contrib. (-TS) = -0.00006631 Ry convergence has been achieved in 8 iterations Writing output data file LiGa2Rh.save init_run : 2.55s CPU 2.68s WALL ( 1 calls) electrons : 57.55s CPU 58.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.37s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.61s CPU 49.33s WALL ( 8 calls) sum_band : 8.40s CPU 8.48s WALL ( 8 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 0.55s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 748 calls) cegterg : 46.56s CPU 47.14s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.18s WALL ( 352 calls) addusdens : 0.31s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 35.42s CPU 36.07s WALL ( 1365 calls) s_psi : 1.31s CPU 1.29s WALL ( 1365 calls) g_psi : 0.08s CPU 0.07s WALL ( 969 calls) cdiaghg : 7.21s CPU 7.42s WALL ( 1321 calls) cegterg:over : 1.34s CPU 1.33s WALL ( 969 calls) cegterg:upda : 1.19s CPU 1.15s WALL ( 969 calls) cegterg:last : 0.45s CPU 0.43s WALL ( 352 calls) cdiaghg:chol : 0.38s CPU 0.44s WALL ( 1321 calls) cdiaghg:inve : 0.23s CPU 0.26s WALL ( 1321 calls) cdiaghg:para : 0.45s CPU 0.43s WALL ( 2642 calls) Called by h_psi: h_psi:vloc : 32.37s CPU 32.94s WALL ( 1365 calls) h_psi:vnl : 2.89s CPU 2.99s WALL ( 1365 calls) add_vuspsi : 1.25s CPU 1.47s WALL ( 1365 calls) General routines calbec : 2.06s CPU 1.96s WALL ( 1717 calls) fft : 0.06s CPU 0.05s WALL ( 167 calls) fftw : 36.56s CPU 37.18s WALL ( 252368 calls) Parallel routines fft_scatter : 11.72s CPU 11.76s WALL ( 252535 calls) PWSCF : 1m 4.90s CPU 1m 7.91s WALL This run was terminated on: 18:27:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=