Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 61 61 17 1874 1874 278 Max 62 62 18 1878 1878 282 Sum 2197 2197 613 67529 67529 10081 bravais-lattice index = 14 lattice parameter (alat) = 8.7785 a.u. unit-cell volume = 478.3583 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 8.778550 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Ag 11.00 107.86820 Ag( 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: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 488, 46) NL pseudopotentials 0.43 Mb ( 244, 116) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.00 Mb ( 454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 488, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.16 Mb ( 116, 2, 46) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 37.99166, renormalised to 38.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.99E-05, avg # of iterations = 5.7 total cpu time spent up to now is 22.0 secs total energy = -323.68501608 Ry Harris-Foulkes estimate = -323.71931250 Ry estimated scf accuracy < 0.04841665 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.8 secs total energy = -323.69695599 Ry Harris-Foulkes estimate = -323.70990873 Ry estimated scf accuracy < 0.02193658 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 2.0 total cpu time spent up to now is 36.9 secs total energy = -323.70215331 Ry Harris-Foulkes estimate = -323.70306210 Ry estimated scf accuracy < 0.00175446 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 3.0 total cpu time spent up to now is 44.1 secs total energy = -323.70262789 Ry Harris-Foulkes estimate = -323.70273824 Ry estimated scf accuracy < 0.00024145 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 51.0 secs total energy = -323.70267938 Ry Harris-Foulkes estimate = -323.70267890 Ry estimated scf accuracy < 0.00000170 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.2 total cpu time spent up to now is 58.9 secs total energy = -323.70268003 Ry Harris-Foulkes estimate = -323.70268003 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -35.4315 -35.4315 -4.3804 -4.3804 -4.3804 -4.3804 -3.5613 -3.5613 -3.5211 -3.5211 -3.5211 -3.5211 2.1343 2.1343 4.7851 4.7851 4.7851 4.7851 5.0385 5.0385 5.1271 5.1271 5.1271 5.1271 6.2464 6.2464 6.2464 6.2464 6.5415 6.5415 6.7576 6.7576 6.7576 6.7576 13.9074 13.9074 14.2870 14.2870 14.3120 14.3120 14.3121 14.3121 14.3628 14.3628 14.7226 14.7226 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8432 PWs) bands (ev): -35.4315 -35.4315 -4.3801 -4.3801 -4.3796 -4.3796 -3.5606 -3.5606 -3.5214 -3.5214 -3.5189 -3.5189 2.3238 2.3238 4.8428 4.8428 4.8515 4.8515 5.0993 5.0993 5.1665 5.1665 5.1807 5.1807 6.1785 6.1785 6.2137 6.2137 6.4820 6.4820 6.6479 6.6479 6.6688 6.6688 11.5858 11.5858 13.3188 13.3188 13.5652 13.5652 13.8846 13.8846 14.9878 14.9878 15.3323 15.3324 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8429 PWs) bands (ev): -35.4315 -35.4315 -4.3794 -4.3794 -4.3781 -4.3781 -3.5593 -3.5593 -3.5221 -3.5221 -3.5138 -3.5138 2.8348 2.8348 5.0150 5.0150 5.0195 5.0195 5.2591 5.2591 5.2788 5.2788 5.3543 5.3543 6.0366 6.0366 6.1271 6.1271 6.3273 6.3273 6.3621 6.3621 6.4387 6.4387 9.0990 9.0990 12.8073 12.8073 13.0342 13.0342 13.4411 13.4411 14.5344 14.5344 14.7032 14.7032 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8454 PWs) bands (ev): -35.4315 -35.4315 -4.3788 -4.3788 -4.3770 -4.3770 -3.5584 -3.5584 -3.5228 -3.5228 -3.5097 -3.5097 3.3750 3.3750 5.1882 5.1882 5.2818 5.2818 5.4110 5.4110 5.5107 5.5107 5.6281 5.6281 5.9407 5.9407 6.0033 6.0033 6.0495 6.0495 6.1856 6.1856 6.2570 6.2570 7.1846 7.1846 12.6052 12.6052 12.8506 12.8506 13.2396 13.2396 14.0642 14.0642 14.1404 14.1404 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8432 PWs) bands (ev): -35.4315 -35.4315 -4.3801 -4.3801 -4.3796 -4.3796 -3.5606 -3.5606 -3.5214 -3.5214 -3.5189 -3.5189 2.3238 2.3238 4.8428 4.8428 4.8515 4.8515 5.0993 5.0993 5.1665 5.1665 5.1807 5.1807 6.1785 6.1785 6.2137 6.2137 6.4820 6.4820 6.6479 6.6479 6.6688 6.6688 11.5858 11.5858 13.3188 13.3188 13.5652 13.5652 13.8846 13.8846 14.9878 14.9878 15.3323 15.3324 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8444 PWs) bands (ev): -35.4315 -35.4315 -4.3800 -4.3800 -4.3793 -4.3793 -3.5605 -3.5605 -3.5212 -3.5212 -3.5182 -3.5182 2.3851 2.3851 4.7893 4.7893 4.9245 4.9245 5.1362 5.1362 5.1461 5.1461 5.2340 5.2340 6.1541 6.1541 6.2031 6.2031 6.4746 6.4746 6.5137 6.5137 6.7533 6.7533 12.2432 12.2432 12.3058 12.3058 12.6662 12.6662 13.2012 13.2012 15.0999 15.0999 15.9660 15.9660 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8426 PWs) bands (ev): -35.4315 -35.4315 -4.3795 -4.3795 -4.3780 -4.3780 -3.5595 -3.5595 -3.5213 -3.5213 -3.5144 -3.5144 2.7869 2.7869 4.8430 4.8430 5.0951 5.0951 5.1871 5.1871 5.3277 5.3277 5.3759 5.3759 6.0400 6.0400 6.1251 6.1251 6.2513 6.2513 6.3879 6.3879 6.6437 6.6437 9.9855 9.9855 11.5745 11.5745 11.8889 11.8889 13.6447 13.6447 15.0244 15.0244 15.7889 15.7890 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8442 PWs) bands (ev): -35.4315 -35.4315 -4.3787 -4.3787 -4.3769 -4.3769 -3.5585 -3.5585 -3.5213 -3.5213 -3.5107 -3.5107 3.3392 3.3392 5.0463 5.0463 5.2680 5.2680 5.3154 5.3154 5.4987 5.4987 5.6133 5.6133 5.9128 5.9128 5.9794 5.9794 6.1337 6.1337 6.2841 6.2841 6.3749 6.3749 7.8841 7.8841 11.1811 11.1811 11.4460 11.4460 13.5615 13.5615 15.3421 15.3421 15.6717 15.6717 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8449 PWs) bands (ev): -35.4315 -35.4315 -4.3784 -4.3784 -4.3767 -4.3767 -3.5581 -3.5581 -3.5213 -3.5213 -3.5098 -3.5098 3.5485 3.5485 5.2165 5.2165 5.2978 5.2978 5.3947 5.3947 5.6341 5.6341 5.6700 5.6700 5.8325 5.8325 5.9384 5.9384 6.1205 6.1205 6.1718 6.1718 6.5094 6.5094 6.9429 6.9429 10.7330 10.7330 11.8159 11.8159 13.4757 13.4757 15.2138 15.2138 15.4462 15.4462 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 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 ( 8439 PWs) bands (ev): -35.4315 -35.4315 -4.3788 -4.3788 -4.3774 -4.3774 -3.5586 -3.5586 -3.5212 -3.5212 -3.5123 -3.5123 3.1630 3.1630 5.0575 5.0575 5.1428 5.1428 5.3297 5.3297 5.4229 5.4229 5.5001 5.5001 5.9560 5.9560 6.0728 6.0728 6.1265 6.1265 6.2824 6.2824 6.3759 6.3759 8.5835 8.5835 10.6008 10.6008 12.6209 12.6209 13.6077 13.6077 15.1275 15.1275 15.6530 15.6530 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 0.1660 0.1660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8430 PWs) bands (ev): -35.4315 -35.4315 -4.3796 -4.3796 -4.3787 -4.3787 -3.5598 -3.5598 -3.5213 -3.5213 -3.5162 -3.5162 2.6215 2.6215 4.8936 4.8936 4.9712 4.9712 5.1934 5.1934 5.2324 5.2324 5.2928 5.2928 6.0758 6.0758 6.1687 6.1687 6.4074 6.4074 6.4117 6.4117 6.6077 6.6077 10.7821 10.7821 10.9634 10.9634 13.6825 13.6825 13.9368 13.9368 15.1235 15.1235 15.6237 15.6237 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8429 PWs) bands (ev): -35.4315 -35.4315 -4.3794 -4.3794 -4.3781 -4.3781 -3.5593 -3.5593 -3.5221 -3.5221 -3.5138 -3.5138 2.8348 2.8348 5.0150 5.0150 5.0195 5.0195 5.2591 5.2591 5.2788 5.2788 5.3543 5.3543 6.0366 6.0366 6.1271 6.1271 6.3273 6.3273 6.3621 6.3621 6.4387 6.4387 9.0990 9.0990 12.8073 12.8073 13.0342 13.0342 13.4411 13.4411 14.5344 14.5344 14.7032 14.7032 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8426 PWs) bands (ev): -35.4315 -35.4315 -4.3795 -4.3795 -4.3780 -4.3780 -3.5595 -3.5595 -3.5213 -3.5213 -3.5144 -3.5144 2.7869 2.7869 4.8430 4.8430 5.0951 5.0951 5.1871 5.1871 5.3277 5.3277 5.3759 5.3759 6.0400 6.0400 6.1251 6.1251 6.2513 6.2513 6.3879 6.3879 6.6437 6.6437 9.9855 9.9855 11.5745 11.5745 11.8889 11.8889 13.6447 13.6447 15.0244 15.0244 15.7890 15.7890 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8436 PWs) bands (ev): -35.4315 -35.4315 -4.3794 -4.3794 -4.3768 -4.3768 -3.5595 -3.5595 -3.5211 -3.5211 -3.5110 -3.5110 3.0424 3.0424 4.7373 4.7373 5.1512 5.1512 5.2727 5.2727 5.5025 5.5025 5.5164 5.5164 6.0046 6.0046 6.0207 6.0207 6.0836 6.0836 6.3961 6.3961 6.7479 6.7479 10.3831 10.3831 10.5398 10.5398 10.6092 10.6092 12.4228 12.4228 14.2135 14.2135 17.3951 17.3952 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 0.9466 0.9466 0.0972 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8436 PWs) bands (ev): -35.4315 -35.4315 -4.3790 -4.3790 -4.3757 -4.3757 -3.5590 -3.5590 -3.5204 -3.5204 -3.5084 -3.5084 3.4767 3.4767 4.8016 4.8016 5.2011 5.2011 5.3806 5.3806 5.5568 5.5568 5.7672 5.7672 5.8613 5.8613 5.9670 5.9670 6.1976 6.1976 6.3562 6.3562 6.6253 6.6253 8.7717 8.7717 9.6589 9.6589 10.1832 10.1832 12.9048 12.9048 14.4993 14.4993 17.5530 17.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8445 PWs) bands (ev): -35.4314 -35.4314 -4.3783 -4.3783 -4.3757 -4.3757 -3.5582 -3.5582 -3.5189 -3.5189 -3.5094 -3.5094 3.7458 3.7458 5.0796 5.0796 5.2700 5.2700 5.3366 5.3366 5.5071 5.5071 5.7061 5.7061 5.9378 5.9378 6.0093 6.0093 6.2416 6.2416 6.3253 6.3253 6.8582 6.8582 7.3653 7.3653 8.9595 8.9595 10.5024 10.5024 13.1591 13.1591 16.0915 16.0915 17.1946 17.1948 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8448 PWs) bands (ev): -35.4315 -35.4315 -4.3781 -4.3781 -4.3766 -4.3766 -3.5579 -3.5579 -3.5189 -3.5189 -3.5115 -3.5115 3.5847 3.5847 5.1519 5.1519 5.2287 5.2287 5.4016 5.4016 5.5892 5.5892 5.6560 5.6560 5.8702 5.8702 5.9869 5.9869 6.1850 6.1850 6.2393 6.2393 6.2657 6.2657 8.5079 8.5079 8.6256 8.6256 11.3872 11.3872 13.3371 13.3371 16.7683 16.7683 17.0814 17.0814 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8439 PWs) bands (ev): -35.4315 -35.4315 -4.3788 -4.3788 -4.3774 -4.3774 -3.5586 -3.5586 -3.5212 -3.5212 -3.5123 -3.5123 3.1630 3.1630 5.0575 5.0575 5.1428 5.1428 5.3297 5.3297 5.4229 5.4229 5.5001 5.5001 5.9560 5.9560 6.0728 6.0728 6.1265 6.1265 6.2824 6.2824 6.3759 6.3759 8.5835 8.5835 10.6008 10.6008 12.6209 12.6209 13.6077 13.6077 15.1275 15.1275 15.6530 15.6530 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 0.1660 0.1660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8454 PWs) bands (ev): -35.4315 -35.4315 -4.3788 -4.3788 -4.3770 -4.3770 -3.5584 -3.5584 -3.5228 -3.5228 -3.5097 -3.5097 3.3750 3.3750 5.1882 5.1882 5.2818 5.2818 5.4110 5.4110 5.5107 5.5107 5.6281 5.6281 5.9407 5.9407 6.0033 6.0033 6.0495 6.0495 6.1856 6.1856 6.2570 6.2570 7.1846 7.1846 12.6052 12.6052 12.8506 12.8506 13.2396 13.2396 14.0642 14.0642 14.1404 14.1404 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8442 PWs) bands (ev): -35.4315 -35.4315 -4.3787 -4.3787 -4.3769 -4.3769 -3.5585 -3.5585 -3.5213 -3.5213 -3.5107 -3.5107 3.3392 3.3392 5.0463 5.0463 5.2680 5.2680 5.3154 5.3154 5.4987 5.4987 5.6133 5.6133 5.9128 5.9128 5.9794 5.9794 6.1337 6.1337 6.2841 6.2841 6.3749 6.3749 7.8841 7.8841 11.1811 11.1811 11.4460 11.4460 13.5615 13.5615 15.3421 15.3421 15.6717 15.6717 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8436 PWs) bands (ev): -35.4315 -35.4315 -4.3790 -4.3790 -4.3757 -4.3757 -3.5590 -3.5590 -3.5204 -3.5204 -3.5084 -3.5084 3.4767 3.4767 4.8016 4.8016 5.2011 5.2011 5.3806 5.3806 5.5568 5.5568 5.7672 5.7672 5.8613 5.8613 5.9670 5.9670 6.1976 6.1976 6.3562 6.3562 6.6253 6.6253 8.7717 8.7717 9.6589 9.6589 10.1832 10.1832 12.9048 12.9048 14.4993 14.4993 17.5530 17.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8436 PWs) bands (ev): -35.4314 -35.4314 -4.3793 -4.3793 -4.3746 -4.3746 -3.5593 -3.5593 -3.5208 -3.5208 -3.5047 -3.5047 3.7078 3.7078 4.6727 4.6727 5.1643 5.1643 5.3992 5.3992 5.6336 5.6336 5.8737 5.8737 5.9572 5.9572 5.9881 5.9881 6.3364 6.3364 6.3704 6.3704 6.7723 6.7723 8.4066 8.4066 9.4499 9.4499 9.4816 9.4816 12.1078 12.1078 13.8498 13.8498 19.3148 19.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8440 PWs) bands (ev): -35.4314 -35.4314 -4.3789 -4.3789 -4.3746 -4.3746 -3.5589 -3.5589 -3.5198 -3.5198 -3.5056 -3.5056 3.8301 3.8301 4.7870 4.7870 5.2088 5.2088 5.3408 5.3408 5.5658 5.5658 5.7863 5.7863 6.0126 6.0126 6.0655 6.0655 6.3321 6.3321 6.5630 6.5630 6.8382 6.8382 8.0201 8.0201 8.5123 8.5123 9.6090 9.6090 12.6924 12.6924 14.3202 14.3202 19.0566 19.0566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8445 PWs) bands (ev): -35.4314 -35.4314 -4.3783 -4.3783 -4.3757 -4.3757 -3.5582 -3.5582 -3.5189 -3.5189 -3.5094 -3.5094 3.7458 3.7458 5.0796 5.0796 5.2700 5.2700 5.3366 5.3366 5.5071 5.5071 5.7061 5.7061 5.9378 5.9378 6.0093 6.0093 6.2416 6.2416 6.3253 6.3253 6.8582 6.8582 7.3653 7.3653 8.9595 8.9595 10.5024 10.5024 13.1591 13.1591 16.0915 16.0915 17.1946 17.1947 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8449 PWs) bands (ev): -35.4315 -35.4315 -4.3784 -4.3784 -4.3767 -4.3767 -3.5581 -3.5581 -3.5213 -3.5213 -3.5098 -3.5098 3.5485 3.5485 5.2165 5.2165 5.2978 5.2978 5.3947 5.3947 5.6341 5.6341 5.6700 5.6700 5.8325 5.8325 5.9384 5.9384 6.1205 6.1205 6.1718 6.1718 6.5094 6.5094 6.9429 6.9429 10.7330 10.7330 11.8159 11.8159 13.4757 13.4757 15.2138 15.2138 15.4462 15.4462 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 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 ( 8426 PWs) bands (ev): -35.4315 -35.4315 -4.3795 -4.3795 -4.3780 -4.3780 -3.5595 -3.5595 -3.5213 -3.5213 -3.5144 -3.5144 2.7869 2.7869 4.8430 4.8430 5.0951 5.0951 5.1871 5.1871 5.3277 5.3277 5.3759 5.3759 6.0400 6.0400 6.1251 6.1251 6.2513 6.2513 6.3879 6.3879 6.6437 6.6437 9.9855 9.9855 11.5745 11.5745 11.8889 11.8889 13.6447 13.6447 15.0244 15.0244 15.7889 15.7889 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8430 PWs) bands (ev): -35.4315 -35.4315 -4.3796 -4.3796 -4.3787 -4.3787 -3.5598 -3.5598 -3.5213 -3.5213 -3.5162 -3.5162 2.6215 2.6215 4.8936 4.8936 4.9712 4.9712 5.1934 5.1934 5.2324 5.2324 5.2928 5.2928 6.0758 6.0758 6.1687 6.1687 6.4074 6.4074 6.4117 6.4117 6.6077 6.6077 10.7821 10.7821 10.9634 10.9634 13.6825 13.6825 13.9368 13.9368 15.1235 15.1235 15.6237 15.6237 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8427 PWs) bands (ev): -35.4315 -35.4315 -4.3789 -4.3789 -4.3769 -4.3769 -3.5588 -3.5588 -3.5204 -3.5204 -3.5116 -3.5116 3.2171 3.2171 4.8988 4.8988 5.2060 5.2060 5.2961 5.2961 5.4847 5.4847 5.5760 5.5760 5.9408 5.9408 6.0102 6.0102 6.1094 6.1094 6.3336 6.3336 6.5213 6.5213 9.4983 9.4983 9.5545 9.5545 11.2167 11.2167 14.2436 14.2436 14.6968 14.6968 15.7063 15.7063 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8473 PWs) bands (ev): -35.4315 -35.4315 -4.3782 -4.3782 -4.3762 -4.3762 -3.5581 -3.5581 -3.5191 -3.5191 -3.5105 -3.5105 3.6348 3.6348 5.0998 5.0998 5.2783 5.2783 5.3515 5.3515 5.5555 5.5555 5.7464 5.7464 5.8403 5.8403 5.9495 5.9495 6.2106 6.2106 6.2711 6.2711 6.4983 6.4983 7.7113 7.7113 9.5124 9.5124 10.5014 10.5014 14.3033 14.3033 15.0803 15.0803 16.5624 16.5624 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8442 PWs) bands (ev): -35.4315 -35.4315 -4.3787 -4.3787 -4.3769 -4.3769 -3.5585 -3.5585 -3.5213 -3.5213 -3.5107 -3.5107 3.3392 3.3392 5.0463 5.0463 5.2680 5.2680 5.3154 5.3154 5.4987 5.4987 5.6133 5.6133 5.9128 5.9128 5.9794 5.9794 6.1337 6.1337 6.2841 6.2841 6.3749 6.3749 7.8841 7.8841 11.1811 11.1811 11.4460 11.4460 13.5615 13.5615 15.3421 15.3421 15.6717 15.6717 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8439 PWs) bands (ev): -35.4315 -35.4315 -4.3788 -4.3788 -4.3774 -4.3774 -3.5586 -3.5586 -3.5212 -3.5212 -3.5123 -3.5123 3.1630 3.1630 5.0575 5.0575 5.1428 5.1428 5.3297 5.3297 5.4229 5.4229 5.5001 5.5001 5.9560 5.9560 6.0728 6.0728 6.1265 6.1265 6.2824 6.2824 6.3759 6.3759 8.5835 8.5835 10.6008 10.6008 12.6209 12.6209 13.6077 13.6077 15.1275 15.1275 15.6530 15.6530 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 0.1660 0.1660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8427 PWs) bands (ev): -35.4315 -35.4315 -4.3789 -4.3789 -4.3769 -4.3769 -3.5588 -3.5588 -3.5204 -3.5204 -3.5116 -3.5116 3.2171 3.2171 4.8988 4.8988 5.2060 5.2060 5.2961 5.2961 5.4847 5.4847 5.5760 5.5760 5.9408 5.9408 6.0102 6.0102 6.1094 6.1094 6.3336 6.3336 6.5213 6.5213 9.4983 9.4983 9.5545 9.5545 11.2167 11.2167 14.2436 14.2436 14.6968 14.6968 15.7063 15.7063 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8436 PWs) bands (ev): -35.4315 -35.4315 -4.3790 -4.3790 -4.3757 -4.3757 -3.5590 -3.5590 -3.5204 -3.5204 -3.5084 -3.5084 3.4767 3.4767 4.8016 4.8016 5.2011 5.2011 5.3806 5.3806 5.5568 5.5568 5.7672 5.7672 5.8613 5.8613 5.9670 5.9670 6.1976 6.1976 6.3562 6.3562 6.6253 6.6253 8.7717 8.7717 9.6589 9.6589 10.1832 10.1832 12.9048 12.9048 14.4993 14.4993 17.5530 17.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8445 PWs) bands (ev): -35.4314 -35.4314 -4.3786 -4.3786 -4.3752 -4.3752 -3.5586 -3.5586 -3.5190 -3.5190 -3.5078 -3.5078 3.7623 3.7623 4.8898 4.8898 5.2485 5.2485 5.3357 5.3357 5.5078 5.5078 5.8179 5.8179 5.9502 5.9502 6.0085 6.0085 6.3100 6.3100 6.4335 6.4335 6.6838 6.6838 8.3765 8.3765 8.7660 8.7660 9.2859 9.2859 13.6931 13.6931 14.5628 14.5628 17.1893 17.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8440 PWs) bands (ev): -35.4314 -35.4314 -4.3781 -4.3781 -4.3755 -4.3755 -3.5581 -3.5581 -3.5172 -3.5172 -3.5103 -3.5103 3.8297 3.8297 5.1131 5.1131 5.2220 5.2220 5.3048 5.3048 5.5736 5.5736 5.7426 5.7426 5.9555 5.9555 5.9806 5.9806 6.2316 6.2316 6.2748 6.2748 7.0274 7.0274 7.9868 7.9868 8.2227 8.2227 9.5240 9.5240 14.2673 14.2673 15.9757 15.9757 16.6348 16.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8473 PWs) bands (ev): -35.4315 -35.4315 -4.3782 -4.3782 -4.3762 -4.3762 -3.5581 -3.5581 -3.5191 -3.5191 -3.5105 -3.5105 3.6348 3.6348 5.0998 5.0998 5.2783 5.2783 5.3515 5.3515 5.5555 5.5555 5.7464 5.7464 5.8403 5.8403 5.9495 5.9495 6.2106 6.2106 6.2711 6.2711 6.4983 6.4983 7.7113 7.7113 9.5124 9.5124 10.5014 10.5014 14.3033 14.3033 15.0803 15.0803 16.5624 16.5624 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8449 PWs) bands (ev): -35.4315 -35.4315 -4.3784 -4.3784 -4.3767 -4.3767 -3.5581 -3.5581 -3.5213 -3.5213 -3.5098 -3.5098 3.5485 3.5485 5.2165 5.2165 5.2978 5.2978 5.3947 5.3947 5.6341 5.6341 5.6700 5.6700 5.8325 5.8325 5.9384 5.9384 6.1205 6.1205 6.1718 6.1718 6.5094 6.5094 6.9429 6.9429 10.7330 10.7330 11.8159 11.8159 13.4757 13.4757 15.2138 15.2138 15.4462 15.4462 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 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 ( 8473 PWs) bands (ev): -35.4315 -35.4315 -4.3782 -4.3782 -4.3762 -4.3762 -3.5581 -3.5581 -3.5191 -3.5191 -3.5105 -3.5105 3.6348 3.6348 5.0998 5.0998 5.2783 5.2783 5.3515 5.3515 5.5555 5.5555 5.7464 5.7464 5.8403 5.8403 5.9495 5.9495 6.2106 6.2106 6.2711 6.2711 6.4983 6.4983 7.7113 7.7113 9.5124 9.5124 10.5014 10.5014 14.3033 14.3033 15.0803 15.0803 16.5624 16.5624 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8445 PWs) bands (ev): -35.4314 -35.4314 -4.3786 -4.3786 -4.3752 -4.3752 -3.5586 -3.5586 -3.5190 -3.5190 -3.5078 -3.5078 3.7623 3.7623 4.8898 4.8898 5.2485 5.2485 5.3357 5.3357 5.5078 5.5078 5.8179 5.8179 5.9502 5.9502 6.0085 6.0085 6.3100 6.3100 6.4335 6.4335 6.6838 6.6838 8.3765 8.3765 8.7660 8.7660 9.2859 9.2859 13.6931 13.6931 14.5628 14.5628 17.1893 17.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8440 PWs) bands (ev): -35.4314 -35.4314 -4.3789 -4.3789 -4.3746 -4.3746 -3.5589 -3.5589 -3.5198 -3.5198 -3.5056 -3.5056 3.8301 3.8301 4.7870 4.7870 5.2088 5.2088 5.3408 5.3408 5.5658 5.5658 5.7863 5.7863 6.0126 6.0126 6.0655 6.0655 6.3321 6.3321 6.5630 6.5630 6.8382 6.8382 8.0201 8.0201 8.5123 8.5123 9.6090 9.6090 12.6924 12.6924 14.3202 14.3202 19.0566 19.0566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8445 PWs) bands (ev): -35.4314 -35.4314 -4.3783 -4.3783 -4.3757 -4.3757 -3.5582 -3.5582 -3.5189 -3.5189 -3.5094 -3.5094 3.7458 3.7458 5.0796 5.0796 5.2700 5.2700 5.3366 5.3366 5.5071 5.5071 5.7061 5.7061 5.9378 5.9378 6.0093 6.0093 6.2416 6.2416 6.3253 6.3253 6.8582 6.8582 7.3653 7.3653 8.9595 8.9595 10.5024 10.5024 13.1591 13.1591 16.0915 16.0915 17.1946 17.1947 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8473 PWs) bands (ev): -35.4315 -35.4315 -4.3782 -4.3782 -4.3762 -4.3762 -3.5581 -3.5581 -3.5191 -3.5191 -3.5105 -3.5105 3.6348 3.6348 5.0998 5.0998 5.2783 5.2783 5.3515 5.3515 5.5555 5.5555 5.7464 5.7464 5.8403 5.8403 5.9495 5.9495 6.2106 6.2106 6.2711 6.2711 6.4983 6.4983 7.7113 7.7113 9.5124 9.5124 10.5014 10.5014 14.3033 14.3033 15.0803 15.0803 16.5624 16.5624 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8448 PWs) bands (ev): -35.4315 -35.4315 -4.3781 -4.3781 -4.3766 -4.3766 -3.5579 -3.5579 -3.5189 -3.5189 -3.5115 -3.5115 3.5847 3.5847 5.1519 5.1519 5.2287 5.2287 5.4016 5.4016 5.5892 5.5892 5.6560 5.6560 5.8702 5.8702 5.9869 5.9869 6.1850 6.1850 6.2393 6.2393 6.2657 6.2657 8.5079 8.5079 8.6256 8.6256 11.3872 11.3872 13.3371 13.3371 16.7683 16.7683 17.0814 17.0814 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8440 PWs) bands (ev): -35.4314 -35.4314 -4.3781 -4.3781 -4.3755 -4.3755 -3.5581 -3.5581 -3.5172 -3.5172 -3.5103 -3.5103 3.8297 3.8297 5.1131 5.1131 5.2220 5.2220 5.3048 5.3048 5.5736 5.5736 5.7426 5.7426 5.9555 5.9555 5.9806 5.9806 6.2316 6.2316 6.2748 6.2748 7.0274 7.0274 7.9868 7.9868 8.2227 8.2227 9.5240 9.5240 14.2673 14.2673 15.9757 15.9757 16.6348 16.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5789 ev ! total energy = -323.70268004 Ry Harris-Foulkes estimate = -323.70268004 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.77702453 Ry hartree contribution = 68.29669109 Ry xc contribution = -94.54903044 Ry ewald contribution = -228.67322514 Ry smearing contrib. (-TS) = -0.00009101 Ry convergence has been achieved in 7 iterations Writing output data file LiInAg2.save init_run : 2.85s CPU 2.96s WALL ( 1 calls) electrons : 59.45s CPU 60.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 2.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 50.71s CPU 51.36s WALL ( 8 calls) sum_band : 8.21s CPU 8.30s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.52s CPU 0.54s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 748 calls) cegterg : 48.06s CPU 48.52s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 352 calls) addusdens : 0.37s CPU 0.37s WALL ( 8 calls) Called by *egterg: h_psi : 37.22s CPU 37.60s WALL ( 1535 calls) s_psi : 1.40s CPU 1.32s WALL ( 1535 calls) g_psi : 0.08s CPU 0.09s WALL ( 1139 calls) cdiaghg : 7.05s CPU 7.15s WALL ( 1447 calls) cegterg:over : 1.43s CPU 1.49s WALL ( 1139 calls) cegterg:upda : 1.42s CPU 1.35s WALL ( 1139 calls) cegterg:last : 0.39s CPU 0.40s WALL ( 352 calls) cdiaghg:chol : 0.43s CPU 0.43s WALL ( 1447 calls) cdiaghg:inve : 0.27s CPU 0.26s WALL ( 1447 calls) cdiaghg:para : 0.42s CPU 0.40s WALL ( 2894 calls) Called by h_psi: h_psi:vloc : 34.18s CPU 34.50s WALL ( 1535 calls) h_psi:vnl : 2.92s CPU 2.98s WALL ( 1535 calls) add_vuspsi : 1.36s CPU 1.47s WALL ( 1535 calls) General routines calbec : 1.98s CPU 1.93s WALL ( 1887 calls) fft : 0.06s CPU 0.06s WALL ( 154 calls) fftw : 37.92s CPU 38.37s WALL ( 221824 calls) Parallel routines fft_scatter : 11.93s CPU 12.21s WALL ( 221978 calls) PWSCF : 1m 7.11s CPU 1m11.19s WALL This run was terminated on: 14:39:32 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=