Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:56 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 41 41 12 1040 1040 159 Max 42 42 13 1044 1044 163 Sum 1483 1483 433 37509 37509 5817 bravais-lattice index = 14 lattice parameter (alat) = 8.1978 a.u. unit-cell volume = 389.5653 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.197821 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Nb 13.00 92.90640 Nb( 1.00) Ru 16.00 101.07000 Ru( 1.00) Al 3.00 26.98150 Al( 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: 37509 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 274, 58) NL pseudopotentials 0.28 Mb ( 137, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 274, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 47.99486, renormalised to 48.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.7 secs total energy = -499.19186881 Ry Harris-Foulkes estimate = -500.23387796 Ry estimated scf accuracy < 1.31477870 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.0 secs total energy = -498.87715535 Ry Harris-Foulkes estimate = -501.44059825 Ry estimated scf accuracy < 7.70408482 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.5 secs total energy = -499.94440288 Ry Harris-Foulkes estimate = -499.95483101 Ry estimated scf accuracy < 0.03074989 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30.8 secs total energy = -499.94964868 Ry Harris-Foulkes estimate = -499.95379340 Ry estimated scf accuracy < 0.00918171 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 2.8 total cpu time spent up to now is 36.9 secs total energy = -499.95163016 Ry Harris-Foulkes estimate = -499.95199986 Ry estimated scf accuracy < 0.00077808 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 3.0 total cpu time spent up to now is 43.2 secs total energy = -499.95181790 Ry Harris-Foulkes estimate = -499.95184102 Ry estimated scf accuracy < 0.00005667 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.4 total cpu time spent up to now is 48.6 secs total energy = -499.95182876 Ry Harris-Foulkes estimate = -499.95182884 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 55.9 secs total energy = -499.95182898 Ry Harris-Foulkes estimate = -499.95182898 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 1.8 total cpu time spent up to now is 60.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -52.0915 -52.0915 -52.0541 -52.0541 -35.9616 -35.9616 -24.7472 -24.7472 -24.6394 -24.6394 -21.5974 -21.5974 -21.5974 -21.5974 -21.4588 -21.4588 -21.4588 -21.4588 -13.5273 -13.5273 -11.4256 -11.4256 -11.4256 -11.4256 10.5008 10.5008 14.3204 14.3204 14.3204 14.3204 15.1637 15.1637 15.1637 15.1637 15.1749 15.1749 17.1326 17.1326 17.1326 17.1326 17.1461 17.1461 19.5266 19.5266 19.5286 19.5286 19.5286 19.5286 19.9545 19.9545 19.9545 19.9545 21.6030 21.6030 21.6030 21.6030 24.8117 25.0800 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4729 PWs) bands (ev): -52.0895 -52.0895 -52.0559 -52.0559 -35.9626 -35.9626 -24.7427 -24.7427 -24.6441 -24.6441 -21.5934 -21.5934 -21.5913 -21.5913 -21.4663 -21.4663 -21.4635 -21.4635 -13.5250 -13.5250 -11.4278 -11.4278 -11.4231 -11.4231 10.7994 10.7994 14.3537 14.3537 14.3600 14.3600 14.9729 14.9729 15.3742 15.3742 15.3765 15.3765 17.0559 17.0559 17.0643 17.0643 17.2846 17.2846 18.7522 18.7522 18.9109 18.9109 18.9270 18.9270 20.4063 20.4063 20.4125 20.4125 21.4669 21.4669 21.4803 21.4803 24.6584 24.6584 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4711 PWs) bands (ev): -52.0842 -52.0842 -52.0609 -52.0609 -35.9648 -35.9648 -24.7288 -24.7288 -24.6582 -24.6582 -21.5779 -21.5779 -21.5738 -21.5738 -21.4867 -21.4867 -21.4801 -21.4801 -13.5199 -13.5199 -11.4324 -11.4324 -11.4175 -11.4175 11.5930 11.5930 14.5346 14.5346 14.5560 14.5560 14.7523 14.7523 15.7592 15.7592 15.7800 15.7800 16.6649 16.6649 16.9126 16.9126 16.9460 16.9460 18.0133 18.0133 18.1277 18.1277 18.2104 18.2104 20.6149 20.6149 20.6531 20.6531 21.4379 21.4379 21.4389 21.4389 23.7940 23.7940 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4699 PWs) bands (ev): -52.0766 -52.0766 -52.0683 -52.0683 -35.9665 -35.9665 -24.7071 -24.7071 -24.6799 -24.6799 -21.5500 -21.5500 -21.5479 -21.5479 -21.5148 -21.5148 -21.5091 -21.5091 -13.5156 -13.5156 -11.4358 -11.4358 -11.4130 -11.4130 12.5576 12.5576 14.2999 14.2999 14.8004 14.8004 14.8545 14.8545 15.9404 15.9404 16.0279 16.0279 16.1058 16.1058 16.8321 16.8321 16.8762 16.8762 17.4488 17.4488 17.5364 17.5364 18.0159 18.0159 20.5491 20.5491 20.6130 20.6130 21.5614 21.5614 21.6053 21.6053 22.2041 22.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4729 PWs) bands (ev): -52.0895 -52.0895 -52.0559 -52.0559 -35.9626 -35.9626 -24.7427 -24.7427 -24.6441 -24.6441 -21.5934 -21.5934 -21.5913 -21.5913 -21.4663 -21.4663 -21.4635 -21.4635 -13.5250 -13.5250 -11.4278 -11.4278 -11.4231 -11.4231 10.7994 10.7994 14.3537 14.3537 14.3600 14.3600 14.9729 14.9729 15.3742 15.3742 15.3765 15.3765 17.0559 17.0559 17.0643 17.0643 17.2846 17.2846 18.7522 18.7522 18.9109 18.9109 18.9270 18.9270 20.4063 20.4063 20.4125 20.4125 21.4669 21.4669 21.4803 21.4803 24.6584 24.6584 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4729 PWs) bands (ev): -52.0890 -52.0890 -52.0563 -52.0563 -35.9629 -35.9629 -24.7418 -24.7418 -24.6452 -24.6452 -21.6051 -21.6051 -21.5774 -21.5774 -21.4782 -21.4782 -21.4541 -21.4541 -13.5243 -13.5243 -11.4283 -11.4283 -11.4225 -11.4225 10.8975 10.8975 14.1004 14.1004 14.5220 14.5220 15.2831 15.2831 15.2933 15.2933 15.2999 15.2999 16.7120 16.7120 17.3510 17.3510 17.3767 17.3767 18.6361 18.6361 18.9954 18.9954 18.9958 18.9958 19.9367 19.9367 20.6233 20.6233 21.1777 21.1777 21.5756 21.5756 24.2133 24.2133 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4715 PWs) bands (ev): -52.0851 -52.0851 -52.0600 -52.0600 -35.9647 -35.9647 -24.7322 -24.7322 -24.6551 -24.6551 -21.6049 -21.6049 -21.5549 -21.5549 -21.5006 -21.5006 -21.4570 -21.4570 -13.5202 -13.5202 -11.4314 -11.4314 -11.4186 -11.4186 11.5117 11.5117 13.9541 13.9541 14.7505 14.7505 15.2047 15.2047 15.5282 15.5282 15.8665 15.8665 16.1418 16.1418 17.3309 17.3309 17.5079 17.5079 18.0652 18.0652 18.2393 18.2393 18.5153 18.5153 20.1445 20.1445 20.8766 20.8766 20.9162 20.9162 21.4603 21.4603 24.0065 24.0065 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4711 PWs) bands (ev): -52.0788 -52.0788 -52.0660 -52.0660 -35.9666 -35.9666 -24.7144 -24.7144 -24.6733 -24.6733 -21.5883 -21.5883 -21.5343 -21.5343 -21.5227 -21.5227 -21.4753 -21.4753 -13.5156 -13.5156 -11.4339 -11.4339 -11.4149 -11.4149 12.3406 12.3406 14.0650 14.0650 15.0245 15.0245 15.0959 15.0959 15.7494 15.7494 15.8042 15.8042 16.3927 16.3927 16.7816 16.7816 17.3652 17.3652 17.4339 17.4339 17.5747 17.5747 18.3906 18.3906 20.3470 20.3470 20.8127 20.8127 21.1004 21.1004 21.3918 21.3918 22.4146 22.4146 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4696 PWs) bands (ev): -52.0735 -52.0735 -52.0713 -52.0713 -35.9671 -35.9671 -24.6991 -24.6991 -24.6886 -24.6886 -21.5667 -21.5667 -21.5539 -21.5539 -21.5058 -21.5058 -21.4952 -21.4952 -13.5141 -13.5141 -11.4342 -11.4342 -11.4142 -11.4142 12.6847 12.6847 14.2341 14.2341 14.8824 14.8824 15.0191 15.0191 15.8361 15.8361 15.9654 15.9654 16.2024 16.2024 16.9831 16.9831 17.1790 17.1790 17.2987 17.2987 17.4065 17.4065 18.0752 18.0752 20.5358 20.5358 20.6152 20.6152 21.1524 21.1524 21.5343 21.5343 21.9570 21.9570 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4705 PWs) bands (ev): -52.0808 -52.0808 -52.0641 -52.0641 -35.9660 -35.9660 -24.7198 -24.7198 -24.6676 -24.6676 -21.5880 -21.5880 -21.5410 -21.5410 -21.5188 -21.5188 -21.4720 -21.4720 -13.5169 -13.5169 -11.4325 -11.4325 -11.4166 -11.4166 12.0576 12.0576 14.2730 14.2730 14.6367 14.6367 15.2312 15.2312 15.8669 15.8669 16.0275 16.0275 16.1893 16.1893 16.5352 16.5352 17.3671 17.3671 17.6257 17.6257 17.7683 17.7683 18.2972 18.2972 20.3027 20.3027 20.9398 20.9398 21.0367 21.0367 21.5687 21.5687 23.0415 23.0415 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 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4727 PWs) bands (ev): -52.0866 -52.0866 -52.0586 -52.0586 -35.9640 -35.9640 -24.7355 -24.7355 -24.6515 -24.6515 -21.5974 -21.5974 -21.5703 -21.5703 -21.4874 -21.4874 -21.4617 -21.4617 -13.5218 -13.5218 -11.4299 -11.4299 -11.4204 -11.4204 11.2566 11.2566 14.3272 14.3272 14.3682 14.3682 15.0689 15.0689 15.4813 15.4813 15.8058 15.8058 16.6670 16.6670 16.9137 16.9137 17.4032 17.4032 18.3181 18.3181 18.4000 18.4000 18.4908 18.4908 20.1108 20.1108 21.0976 21.0976 21.1888 21.1888 21.3623 21.3623 24.9277 24.9277 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4711 PWs) bands (ev): -52.0842 -52.0842 -52.0609 -52.0609 -35.9648 -35.9648 -24.7288 -24.7288 -24.6582 -24.6582 -21.5779 -21.5779 -21.5738 -21.5738 -21.4867 -21.4867 -21.4801 -21.4801 -13.5199 -13.5199 -11.4324 -11.4324 -11.4175 -11.4175 11.5930 11.5930 14.5346 14.5346 14.5560 14.5560 14.7523 14.7523 15.7592 15.7592 15.7800 15.7800 16.6649 16.6649 16.9126 16.9126 16.9460 16.9460 18.0133 18.0133 18.1277 18.1277 18.2104 18.2104 20.6149 20.6149 20.6531 20.6531 21.4379 21.4379 21.4389 21.4389 23.7940 23.7940 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4715 PWs) bands (ev): -52.0851 -52.0851 -52.0600 -52.0600 -35.9647 -35.9647 -24.7322 -24.7322 -24.6551 -24.6551 -21.6049 -21.6049 -21.5549 -21.5549 -21.5006 -21.5006 -21.4570 -21.4570 -13.5202 -13.5202 -11.4314 -11.4314 -11.4186 -11.4186 11.5117 11.5117 13.9541 13.9541 14.7505 14.7505 15.2047 15.2047 15.5282 15.5282 15.8665 15.8665 16.1418 16.1418 17.3309 17.3309 17.5079 17.5079 18.0652 18.0652 18.2393 18.2393 18.5153 18.5153 20.1445 20.1445 20.8766 20.8766 20.9162 20.9162 21.4603 21.4603 24.0065 24.0065 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4700 PWs) bands (ev): -52.0835 -52.0835 -52.0614 -52.0614 -35.9658 -35.9658 -24.7296 -24.7296 -24.6586 -24.6586 -21.6220 -21.6220 -21.5309 -21.5309 -21.5208 -21.5208 -21.4437 -21.4437 -13.5177 -13.5177 -11.4338 -11.4338 -11.4156 -11.4156 11.8816 11.8816 13.5797 13.5797 15.0718 15.0718 15.4737 15.4737 15.6146 15.6146 15.6252 15.6252 15.8217 15.8217 17.7636 17.7636 17.8793 17.8793 18.2162 18.2162 18.2925 18.2925 18.5074 18.5074 19.8976 19.8976 20.1501 20.1501 20.7006 20.7006 21.4120 21.4120 23.0519 23.0519 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 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4707 PWs) bands (ev): -52.0796 -52.0796 -52.0651 -52.0651 -35.9673 -35.9673 -24.7197 -24.7197 -24.6693 -24.6693 -21.6205 -21.6205 -21.5441 -21.5441 -21.5066 -21.5066 -21.4476 -21.4476 -13.5142 -13.5142 -11.4349 -11.4349 -11.4135 -11.4135 12.3519 12.3519 13.7547 13.7547 14.9203 14.9203 15.4175 15.4175 15.7871 15.7871 15.8305 15.8305 16.2039 16.2039 17.2568 17.2568 17.4331 17.4331 17.8571 17.8571 18.2913 18.2913 18.8328 18.8328 19.8937 19.8937 20.3016 20.3016 20.6916 20.6916 21.2109 21.2109 22.2958 22.2958 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 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4706 PWs) bands (ev): -52.0744 -52.0744 -52.0702 -52.0702 -35.9680 -35.9680 -24.7036 -24.7036 -24.6855 -24.6855 -21.5995 -21.5995 -21.5661 -21.5661 -21.4853 -21.4853 -21.4694 -21.4694 -13.5122 -13.5122 -11.4326 -11.4326 -11.4152 -11.4152 12.5728 12.5728 14.3665 14.3665 14.5673 14.5673 15.5854 15.5854 15.7561 15.7561 15.8224 15.8224 16.7685 16.7685 16.8111 16.8111 17.1252 17.1252 17.7025 17.7025 17.8290 17.8290 18.3483 18.3483 20.1781 20.1781 20.4977 20.4977 20.9135 20.9135 21.3643 21.3643 21.7739 21.7739 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 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4710 PWs) bands (ev): -52.0758 -52.0758 -52.0689 -52.0689 -35.9674 -35.9674 -24.7053 -24.7053 -24.6831 -24.6831 -21.5872 -21.5872 -21.5579 -21.5579 -21.5033 -21.5033 -21.4724 -21.4724 -13.5135 -13.5135 -11.4309 -11.4309 -11.4172 -11.4172 12.4819 12.4819 14.3138 14.3138 15.0598 15.0598 15.1703 15.1703 15.4980 15.4980 15.9766 15.9766 16.5809 16.5809 17.0244 17.0244 17.1177 17.1177 17.2407 17.2407 17.8703 17.8703 18.0519 18.0519 20.4932 20.4932 20.6362 20.6362 20.6889 20.6889 21.7327 21.7327 22.2888 22.2888 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4705 PWs) bands (ev): -52.0808 -52.0808 -52.0641 -52.0641 -35.9660 -35.9660 -24.7198 -24.7198 -24.6676 -24.6676 -21.5880 -21.5880 -21.5410 -21.5410 -21.5188 -21.5188 -21.4720 -21.4720 -13.5169 -13.5169 -11.4325 -11.4325 -11.4166 -11.4166 12.0576 12.0576 14.2730 14.2730 14.6367 14.6367 15.2312 15.2312 15.8669 15.8669 16.0275 16.0275 16.1893 16.1893 16.5352 16.5352 17.3671 17.3671 17.6257 17.6257 17.7683 17.7683 18.2972 18.2972 20.3027 20.3027 20.9398 20.9398 21.0367 21.0367 21.5687 21.5687 23.0415 23.0415 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 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4699 PWs) bands (ev): -52.0766 -52.0766 -52.0683 -52.0683 -35.9665 -35.9665 -24.7071 -24.7071 -24.6799 -24.6799 -21.5500 -21.5500 -21.5479 -21.5479 -21.5148 -21.5148 -21.5091 -21.5091 -13.5156 -13.5156 -11.4358 -11.4358 -11.4130 -11.4130 12.5576 12.5576 14.2999 14.2999 14.8004 14.8004 14.8545 14.8545 15.9404 15.9404 16.0279 16.0279 16.1058 16.1058 16.8321 16.8321 16.8762 16.8762 17.4488 17.4488 17.5364 17.5364 18.0159 18.0159 20.5491 20.5491 20.6130 20.6130 21.5614 21.5614 21.6053 21.6053 22.2041 22.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4711 PWs) bands (ev): -52.0788 -52.0788 -52.0660 -52.0660 -35.9666 -35.9666 -24.7144 -24.7144 -24.6733 -24.6733 -21.5883 -21.5883 -21.5343 -21.5343 -21.5227 -21.5227 -21.4753 -21.4753 -13.5156 -13.5156 -11.4339 -11.4339 -11.4149 -11.4149 12.3406 12.3406 14.0650 14.0650 15.0245 15.0245 15.0959 15.0959 15.7494 15.7494 15.8042 15.8042 16.3927 16.3927 16.7816 16.7816 17.3652 17.3652 17.4339 17.4339 17.5747 17.5747 18.3906 18.3906 20.3470 20.3470 20.8127 20.8127 21.1004 21.1004 21.3918 21.3918 22.4146 22.4146 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4707 PWs) bands (ev): -52.0796 -52.0796 -52.0651 -52.0651 -35.9673 -35.9673 -24.7197 -24.7197 -24.6693 -24.6693 -21.6205 -21.6205 -21.5441 -21.5441 -21.5066 -21.5066 -21.4476 -21.4476 -13.5142 -13.5142 -11.4349 -11.4349 -11.4135 -11.4135 12.3519 12.3519 13.7547 13.7547 14.9203 14.9203 15.4175 15.4175 15.7871 15.7871 15.8305 15.8305 16.2039 16.2039 17.2568 17.2568 17.4331 17.4331 17.8571 17.8571 18.2913 18.2913 18.8328 18.8328 19.8937 19.8937 20.3016 20.3016 20.6916 20.6916 21.2109 21.2109 22.2958 22.2958 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 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4712 PWs) bands (ev): -52.0790 -52.0790 -52.0655 -52.0655 -35.9682 -35.9682 -24.7204 -24.7204 -24.6698 -24.6698 -21.6354 -21.6354 -21.5544 -21.5544 -21.4926 -21.4926 -21.4355 -21.4355 -13.5125 -13.5125 -11.4377 -11.4377 -11.4102 -11.4102 12.3707 12.3707 13.9954 13.9954 14.6122 14.6122 15.7017 15.7017 15.9792 15.9792 15.9881 15.9881 16.0320 16.0320 17.0882 17.0882 17.1506 17.1506 18.7114 18.7114 19.1484 19.1484 19.2034 19.2034 19.2078 19.2078 19.8677 19.8677 20.4843 20.4843 20.9842 20.9842 22.0021 22.0021 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 0.9951 0.9951 0.7821 0.7821 0.7227 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4712 PWs) bands (ev): -52.0772 -52.0772 -52.0673 -52.0673 -35.9685 -35.9685 -24.7144 -24.7144 -24.6758 -24.6758 -21.6275 -21.6275 -21.5628 -21.5628 -21.4848 -21.4848 -21.4435 -21.4435 -13.5116 -13.5116 -11.4362 -11.4362 -11.4114 -11.4114 12.4347 12.4347 14.3209 14.3209 14.4680 14.4680 15.7668 15.7668 15.8032 15.8032 16.2941 16.2941 16.3363 16.3363 16.5070 16.5070 17.2219 17.2219 18.4548 18.4548 18.6595 18.6595 18.9229 18.9229 19.4997 19.4997 20.4422 20.4422 20.7769 20.7769 20.8804 20.8804 21.7408 21.7408 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 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4706 PWs) bands (ev): -52.0744 -52.0744 -52.0702 -52.0702 -35.9680 -35.9680 -24.7036 -24.7036 -24.6855 -24.6855 -21.5995 -21.5995 -21.5661 -21.5661 -21.4853 -21.4853 -21.4694 -21.4694 -13.5122 -13.5122 -11.4326 -11.4326 -11.4152 -11.4152 12.5728 12.5728 14.3665 14.3665 14.5673 14.5673 15.5854 15.5854 15.7561 15.7561 15.8224 15.8224 16.7685 16.7685 16.8111 16.8111 17.1252 17.1252 17.7025 17.7025 17.8290 17.8290 18.3483 18.3483 20.1781 20.1781 20.4977 20.4977 20.9135 20.9135 21.3643 21.3643 21.7739 21.7739 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 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4696 PWs) bands (ev): -52.0735 -52.0735 -52.0713 -52.0713 -35.9671 -35.9671 -24.6991 -24.6991 -24.6886 -24.6886 -21.5667 -21.5667 -21.5539 -21.5539 -21.5058 -21.5058 -21.4952 -21.4952 -13.5141 -13.5141 -11.4342 -11.4342 -11.4142 -11.4142 12.6847 12.6847 14.2341 14.2341 14.8824 14.8824 15.0191 15.0191 15.8361 15.8361 15.9654 15.9654 16.2024 16.2024 16.9831 16.9831 17.1790 17.1790 17.2987 17.2987 17.4065 17.4065 18.0752 18.0752 20.5358 20.5358 20.6152 20.6152 21.1524 21.1524 21.5343 21.5343 21.9570 21.9570 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4715 PWs) bands (ev): -52.0851 -52.0851 -52.0600 -52.0600 -35.9647 -35.9647 -24.7322 -24.7322 -24.6551 -24.6551 -21.6049 -21.6049 -21.5549 -21.5549 -21.5006 -21.5006 -21.4570 -21.4570 -13.5202 -13.5202 -11.4314 -11.4314 -11.4186 -11.4186 11.5117 11.5117 13.9541 13.9541 14.7505 14.7505 15.2047 15.2047 15.5282 15.5282 15.8665 15.8665 16.1418 16.1418 17.3309 17.3309 17.5079 17.5079 18.0652 18.0652 18.2393 18.2393 18.5153 18.5153 20.1445 20.1445 20.8766 20.8766 20.9162 20.9162 21.4603 21.4603 24.0065 24.0065 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4727 PWs) bands (ev): -52.0866 -52.0866 -52.0586 -52.0586 -35.9640 -35.9640 -24.7355 -24.7355 -24.6515 -24.6515 -21.5974 -21.5974 -21.5703 -21.5703 -21.4874 -21.4874 -21.4617 -21.4617 -13.5218 -13.5218 -11.4299 -11.4299 -11.4204 -11.4204 11.2566 11.2566 14.3272 14.3272 14.3682 14.3682 15.0689 15.0689 15.4813 15.4813 15.8058 15.8058 16.6670 16.6670 16.9137 16.9137 17.4032 17.4032 18.3181 18.3181 18.4000 18.4000 18.4908 18.4908 20.1108 20.1108 21.0976 21.0976 21.1888 21.1888 21.3623 21.3623 24.9277 24.9277 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4708 PWs) bands (ev): -52.0811 -52.0811 -52.0637 -52.0637 -35.9663 -35.9663 -24.7219 -24.7219 -24.6661 -24.6661 -21.6063 -21.6063 -21.5298 -21.5298 -21.5256 -21.5256 -21.4574 -21.4574 -13.5163 -13.5163 -11.4326 -11.4326 -11.4164 -11.4164 12.0993 12.0993 13.8595 13.8595 15.0105 15.0105 15.4047 15.4047 15.4714 15.4714 15.9163 15.9163 16.2479 16.2479 17.0285 17.0285 17.4745 17.4745 17.7095 17.7095 18.0319 18.0319 18.4169 18.4169 20.1922 20.1922 20.5119 20.5119 21.1815 21.1815 21.2561 21.2561 23.1298 23.1298 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4694 PWs) bands (ev): -52.0754 -52.0754 -52.0692 -52.0692 -35.9676 -35.9676 -24.7052 -24.7052 -24.6834 -24.6834 -21.5926 -21.5926 -21.5593 -21.5593 -21.4971 -21.4971 -21.4714 -21.4714 -13.5131 -13.5131 -11.4321 -11.4321 -11.4160 -11.4160 12.5555 12.5555 14.1906 14.1906 14.8185 14.8185 15.2695 15.2695 15.7125 15.7125 16.1679 16.1679 16.5058 16.5058 16.7754 16.7754 17.2086 17.2086 17.4295 17.4295 17.7398 17.7398 18.3437 18.3437 20.4159 20.4159 20.5565 20.5565 20.9705 20.9705 21.2590 21.2590 21.9897 21.9897 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 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4711 PWs) bands (ev): -52.0788 -52.0788 -52.0660 -52.0660 -35.9666 -35.9666 -24.7144 -24.7144 -24.6733 -24.6733 -21.5883 -21.5883 -21.5343 -21.5343 -21.5227 -21.5227 -21.4753 -21.4753 -13.5156 -13.5156 -11.4339 -11.4339 -11.4149 -11.4149 12.3406 12.3406 14.0650 14.0650 15.0245 15.0245 15.0959 15.0959 15.7494 15.7494 15.8042 15.8042 16.3927 16.3927 16.7816 16.7816 17.3652 17.3652 17.4339 17.4339 17.5747 17.5747 18.3906 18.3906 20.3470 20.3470 20.8127 20.8127 21.1004 21.1004 21.3918 21.3918 22.4146 22.4146 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4705 PWs) bands (ev): -52.0808 -52.0808 -52.0641 -52.0641 -35.9660 -35.9660 -24.7198 -24.7198 -24.6676 -24.6676 -21.5880 -21.5880 -21.5410 -21.5410 -21.5188 -21.5188 -21.4720 -21.4720 -13.5169 -13.5169 -11.4325 -11.4325 -11.4166 -11.4166 12.0576 12.0576 14.2730 14.2730 14.6367 14.6367 15.2312 15.2312 15.8669 15.8669 16.0275 16.0275 16.1893 16.1893 16.5352 16.5352 17.3671 17.3671 17.6257 17.6257 17.7683 17.7683 18.2972 18.2972 20.3027 20.3027 20.9398 20.9398 21.0367 21.0367 21.5687 21.5687 23.0415 23.0415 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 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4708 PWs) bands (ev): -52.0811 -52.0811 -52.0637 -52.0637 -35.9663 -35.9663 -24.7219 -24.7219 -24.6661 -24.6661 -21.6063 -21.6063 -21.5298 -21.5298 -21.5256 -21.5256 -21.4574 -21.4574 -13.5163 -13.5163 -11.4326 -11.4326 -11.4164 -11.4164 12.0993 12.0993 13.8595 13.8595 15.0105 15.0105 15.4047 15.4047 15.4714 15.4714 15.9163 15.9163 16.2479 16.2479 17.0285 17.0285 17.4745 17.4745 17.7095 17.7095 18.0319 18.0319 18.4169 18.4169 20.1922 20.1922 20.5119 20.5119 21.1816 21.1816 21.2561 21.2561 23.1298 23.1298 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4707 PWs) bands (ev): -52.0796 -52.0796 -52.0651 -52.0651 -35.9673 -35.9673 -24.7197 -24.7197 -24.6693 -24.6693 -21.6205 -21.6205 -21.5441 -21.5441 -21.5066 -21.5066 -21.4476 -21.4476 -13.5142 -13.5142 -11.4349 -11.4349 -11.4135 -11.4135 12.3519 12.3519 13.7547 13.7547 14.9203 14.9203 15.4175 15.4175 15.7871 15.7871 15.8305 15.8305 16.2039 16.2039 17.2568 17.2568 17.4331 17.4331 17.8571 17.8571 18.2913 18.2913 18.8328 18.8328 19.8937 19.8937 20.3016 20.3016 20.6916 20.6916 21.2109 21.2109 22.2958 22.2958 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 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4697 PWs) bands (ev): -52.0767 -52.0767 -52.0678 -52.0678 -35.9682 -35.9682 -24.7116 -24.7116 -24.6781 -24.6781 -21.6176 -21.6176 -21.5622 -21.5622 -21.4880 -21.4880 -21.4513 -21.4513 -13.5120 -13.5120 -11.4341 -11.4341 -11.4136 -11.4136 12.4895 12.4895 14.1576 14.1576 14.5607 14.5607 15.5705 15.5705 16.0229 16.0229 16.1729 16.1729 16.2316 16.2316 16.9917 16.9917 17.0951 17.0951 17.8275 17.8275 18.3822 18.3822 18.7905 18.7905 20.0588 20.0588 20.4406 20.4406 20.7762 20.7762 20.9896 20.9896 21.6245 21.6245 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 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4707 PWs) bands (ev): -52.0730 -52.0730 -52.0715 -52.0715 -35.9684 -35.9684 -24.7000 -24.7000 -24.6896 -24.6896 -21.6000 -21.6000 -21.5752 -21.5752 -21.4755 -21.4755 -21.4693 -21.4693 -13.5114 -13.5114 -11.4312 -11.4312 -11.4164 -11.4164 12.5746 12.5746 14.3758 14.3758 14.4900 14.4900 15.4145 15.4145 16.1395 16.1395 16.2231 16.2231 16.5730 16.5730 16.9195 16.9195 16.9910 16.9910 17.5040 17.5040 17.9124 17.9124 18.5862 18.5862 20.3922 20.3922 20.5949 20.5949 20.7534 20.7534 21.3093 21.3093 21.4964 21.4964 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4694 PWs) bands (ev): -52.0754 -52.0754 -52.0692 -52.0692 -35.9676 -35.9676 -24.7052 -24.7052 -24.6834 -24.6834 -21.5926 -21.5926 -21.5593 -21.5593 -21.4971 -21.4971 -21.4714 -21.4714 -13.5131 -13.5131 -11.4321 -11.4321 -11.4160 -11.4160 12.5555 12.5555 14.1906 14.1906 14.8185 14.8185 15.2695 15.2695 15.7125 15.7125 16.1679 16.1679 16.5058 16.5058 16.7754 16.7754 17.2086 17.2086 17.4295 17.4295 17.7398 17.7398 18.3437 18.3437 20.4159 20.4159 20.5565 20.5565 20.9705 20.9705 21.2590 21.2590 21.9897 21.9897 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 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4696 PWs) bands (ev): -52.0735 -52.0735 -52.0713 -52.0713 -35.9671 -35.9671 -24.6991 -24.6991 -24.6886 -24.6886 -21.5667 -21.5667 -21.5539 -21.5539 -21.5058 -21.5058 -21.4952 -21.4952 -13.5141 -13.5141 -11.4342 -11.4342 -11.4142 -11.4142 12.6847 12.6847 14.2341 14.2341 14.8824 14.8824 15.0191 15.0191 15.8361 15.8361 15.9654 15.9654 16.2024 16.2024 16.9831 16.9831 17.1790 17.1790 17.2987 17.2987 17.4065 17.4065 18.0752 18.0752 20.5358 20.5358 20.6152 20.6152 21.1524 21.1524 21.5343 21.5343 21.9570 21.9570 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4694 PWs) bands (ev): -52.0754 -52.0754 -52.0692 -52.0692 -35.9676 -35.9676 -24.7052 -24.7052 -24.6834 -24.6834 -21.5926 -21.5926 -21.5593 -21.5593 -21.4971 -21.4971 -21.4714 -21.4714 -13.5131 -13.5131 -11.4321 -11.4321 -11.4160 -11.4160 12.5555 12.5555 14.1906 14.1906 14.8185 14.8185 15.2695 15.2695 15.7125 15.7125 16.1679 16.1679 16.5058 16.5058 16.7754 16.7754 17.2086 17.2086 17.4295 17.4295 17.7398 17.7398 18.3437 18.3437 20.4159 20.4159 20.5565 20.5565 20.9705 20.9705 21.2590 21.2590 21.9897 21.9897 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 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4697 PWs) bands (ev): -52.0767 -52.0767 -52.0678 -52.0678 -35.9682 -35.9682 -24.7116 -24.7116 -24.6781 -24.6781 -21.6176 -21.6176 -21.5622 -21.5622 -21.4880 -21.4880 -21.4513 -21.4513 -13.5120 -13.5120 -11.4341 -11.4341 -11.4136 -11.4136 12.4895 12.4895 14.1576 14.1576 14.5607 14.5607 15.5705 15.5705 16.0229 16.0229 16.1729 16.1729 16.2316 16.2316 16.9917 16.9917 17.0951 17.0951 17.8275 17.8275 18.3822 18.3822 18.7905 18.7905 20.0588 20.0588 20.4406 20.4406 20.7762 20.7762 20.9896 20.9896 21.6245 21.6245 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 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4712 PWs) bands (ev): -52.0772 -52.0772 -52.0673 -52.0673 -35.9685 -35.9685 -24.7144 -24.7144 -24.6758 -24.6758 -21.6275 -21.6275 -21.5628 -21.5628 -21.4848 -21.4848 -21.4435 -21.4435 -13.5116 -13.5116 -11.4362 -11.4362 -11.4114 -11.4114 12.4347 12.4347 14.3209 14.3209 14.4680 14.4680 15.7668 15.7668 15.8032 15.8032 16.2941 16.2941 16.3363 16.3363 16.5070 16.5070 17.2219 17.2219 18.4548 18.4548 18.6595 18.6595 18.9229 18.9229 19.4997 19.4997 20.4422 20.4422 20.7769 20.7769 20.8804 20.8804 21.7408 21.7408 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 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4706 PWs) bands (ev): -52.0744 -52.0744 -52.0702 -52.0702 -35.9680 -35.9680 -24.7036 -24.7036 -24.6855 -24.6855 -21.5995 -21.5995 -21.5661 -21.5661 -21.4853 -21.4853 -21.4694 -21.4694 -13.5122 -13.5122 -11.4326 -11.4326 -11.4152 -11.4152 12.5728 12.5728 14.3665 14.3665 14.5673 14.5673 15.5854 15.5854 15.7561 15.7561 15.8224 15.8224 16.7685 16.7685 16.8111 16.8111 17.1252 17.1252 17.7025 17.7025 17.8290 17.8290 18.3483 18.3483 20.1781 20.1781 20.4977 20.4977 20.9135 20.9135 21.3643 21.3643 21.7739 21.7739 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 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4694 PWs) bands (ev): -52.0754 -52.0754 -52.0692 -52.0692 -35.9676 -35.9676 -24.7052 -24.7052 -24.6834 -24.6834 -21.5926 -21.5926 -21.5593 -21.5593 -21.4971 -21.4971 -21.4714 -21.4714 -13.5131 -13.5131 -11.4321 -11.4321 -11.4160 -11.4160 12.5555 12.5555 14.1906 14.1906 14.8185 14.8185 15.2695 15.2695 15.7125 15.7125 16.1679 16.1679 16.5058 16.5058 16.7754 16.7754 17.2086 17.2086 17.4295 17.4295 17.7398 17.7398 18.3437 18.3437 20.4159 20.4159 20.5565 20.5565 20.9705 20.9705 21.2590 21.2590 21.9897 21.9897 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 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4710 PWs) bands (ev): -52.0758 -52.0758 -52.0689 -52.0689 -35.9674 -35.9674 -24.7053 -24.7053 -24.6831 -24.6831 -21.5872 -21.5872 -21.5579 -21.5579 -21.5033 -21.5033 -21.4724 -21.4724 -13.5135 -13.5135 -11.4309 -11.4309 -11.4172 -11.4172 12.4819 12.4819 14.3138 14.3138 15.0598 15.0598 15.1703 15.1703 15.4980 15.4980 15.9766 15.9766 16.5809 16.5809 17.0244 17.0244 17.1177 17.1177 17.2407 17.2407 17.8703 17.8703 18.0519 18.0519 20.4932 20.4932 20.6362 20.6362 20.6889 20.6889 21.7327 21.7327 22.2888 22.2888 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4707 PWs) bands (ev): -52.0730 -52.0730 -52.0715 -52.0715 -35.9684 -35.9684 -24.7000 -24.7000 -24.6896 -24.6896 -21.6000 -21.6000 -21.5752 -21.5752 -21.4755 -21.4755 -21.4693 -21.4693 -13.5114 -13.5114 -11.4312 -11.4312 -11.4164 -11.4164 12.5746 12.5746 14.3758 14.3758 14.4900 14.4900 15.4145 15.4145 16.1395 16.1395 16.2231 16.2231 16.5730 16.5730 16.9195 16.9195 16.9910 16.9910 17.5040 17.5040 17.9124 17.9124 18.5862 18.5862 20.3922 20.3922 20.5949 20.5949 20.7534 20.7534 21.3093 21.3093 21.4964 21.4964 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 0.0000 0.0000 the Fermi energy is 19.2208 ev ! total energy = -499.95182897 Ry Harris-Foulkes estimate = -499.95182898 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.44664391 Ry hartree contribution = 95.43287947 Ry xc contribution = -61.77538476 Ry ewald contribution = -399.16263971 Ry smearing contrib. (-TS) = -0.00004007 Ry convergence has been achieved in 9 iterations Writing output data file NbAlRu2.save init_run : 2.14s CPU 2.24s WALL ( 1 calls) electrons : 55.04s CPU 56.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 2.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 47.43s CPU 48.28s WALL ( 9 calls) sum_band : 7.03s CPU 7.14s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.58s CPU 0.59s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 836 calls) cegterg : 45.30s CPU 45.95s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.87s WALL ( 396 calls) addusdens : 0.23s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 31.86s CPU 32.38s WALL ( 1587 calls) s_psi : 1.22s CPU 1.19s WALL ( 1587 calls) g_psi : 0.06s CPU 0.06s WALL ( 1147 calls) cdiaghg : 9.62s CPU 9.77s WALL ( 1543 calls) cegterg:over : 1.36s CPU 1.39s WALL ( 1147 calls) cegterg:upda : 1.16s CPU 1.13s WALL ( 1147 calls) cegterg:last : 0.41s CPU 0.39s WALL ( 396 calls) cdiaghg:chol : 0.52s CPU 0.57s WALL ( 1543 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 1543 calls) cdiaghg:para : 0.57s CPU 0.57s WALL ( 3086 calls) Called by h_psi: h_psi:vloc : 28.00s CPU 28.48s WALL ( 1587 calls) h_psi:vnl : 3.72s CPU 3.81s WALL ( 1587 calls) add_vuspsi : 1.89s CPU 1.97s WALL ( 1587 calls) General routines calbec : 2.33s CPU 2.37s WALL ( 1983 calls) fft : 0.06s CPU 0.04s WALL ( 186 calls) fftw : 31.28s CPU 31.83s WALL ( 301384 calls) Parallel routines fft_scatter : 10.75s CPU 11.15s WALL ( 301570 calls) PWSCF : 1m 1.36s CPU 1m 4.20s WALL This run was terminated on: 19:30: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=