Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:10:45 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 Sn.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 40 40 11 1017 1017 158 Max 41 41 12 1019 1019 162 Sum 1459 1459 421 36661 36661 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1190 a.u. unit-cell volume = 378.4337 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 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)= 8.118982 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 1.00) Ti 12.00 47.86700 Ti( 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: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 256, 72) NL pseudopotentials 0.27 Mb ( 128, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1019) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 256, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 59.88639, renormalised to 60.00000 Starting wfc are 58 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 15.6 secs total energy = -840.16643877 Ry Harris-Foulkes estimate = -840.70628131 Ry estimated scf accuracy < 0.71289668 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.8 secs total energy = -839.79284651 Ry Harris-Foulkes estimate = -840.84476273 Ry estimated scf accuracy < 3.25115101 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.9 secs total energy = -839.49677898 Ry Harris-Foulkes estimate = -841.08714083 Ry estimated scf accuracy < 15.92959217 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.8 total cpu time spent up to now is 40.0 secs total energy = -840.45529896 Ry Harris-Foulkes estimate = -840.48940155 Ry estimated scf accuracy < 0.14194217 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 46.3 secs total energy = -840.46295707 Ry Harris-Foulkes estimate = -840.46791566 Ry estimated scf accuracy < 0.05725086 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 52.2 secs total energy = -840.46257075 Ry Harris-Foulkes estimate = -840.46432915 Ry estimated scf accuracy < 0.01869313 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 1.9 total cpu time spent up to now is 57.9 secs total energy = -840.46232846 Ry Harris-Foulkes estimate = -840.46315361 Ry estimated scf accuracy < 0.00397869 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-06, avg # of iterations = 3.4 total cpu time spent up to now is 65.0 secs total energy = -840.46287900 Ry Harris-Foulkes estimate = -840.46297993 Ry estimated scf accuracy < 0.00071392 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.1 total cpu time spent up to now is 70.3 secs total energy = -840.46292268 Ry Harris-Foulkes estimate = -840.46292412 Ry estimated scf accuracy < 0.00000922 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.2 total cpu time spent up to now is 77.6 secs total energy = -840.46292451 Ry Harris-Foulkes estimate = -840.46292456 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 85.8 secs total energy = -840.46292454 Ry Harris-Foulkes estimate = -840.46292456 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 91.2 secs total energy = -840.46292454 Ry Harris-Foulkes estimate = -840.46292455 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 1.3 total cpu time spent up to now is 96.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -74.1107 -74.1107 -74.1081 -74.1081 -39.8145 -39.8145 -39.8108 -39.8108 -39.7968 -39.7968 -38.0839 -38.0839 -38.0839 -38.0839 -38.0637 -38.0637 -38.0637 -38.0637 -16.5042 -16.5042 -15.8496 -15.8496 -15.8496 -15.8496 -4.3529 -4.3529 -4.3529 -4.3529 -3.3363 -3.3363 -3.3223 -3.3223 -3.3223 -3.3223 6.7899 6.7899 14.1016 14.1016 14.2418 14.2418 14.2418 14.2418 14.5997 14.5997 14.5997 14.5997 16.0098 16.0098 16.0098 16.0098 16.0479 16.0479 17.1724 17.1724 17.1724 17.1724 17.2831 17.2831 17.2831 17.2831 17.3321 17.3321 18.9549 18.9549 18.9549 18.9549 20.8865 20.8865 21.3697 21.3697 21.3697 21.3697 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 1.0000 1.0000 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 0.1750 ( 4579 PWs) bands (ev): -74.1096 -74.1096 -74.1070 -74.1070 -39.8259 -39.8259 -39.8125 -39.8125 -39.7834 -39.7834 -38.0827 -38.0827 -38.0827 -38.0827 -38.0646 -38.0646 -38.0639 -38.0639 -16.5050 -16.5050 -15.8513 -15.8513 -15.8499 -15.8499 -4.3517 -4.3517 -4.3512 -4.3512 -3.3349 -3.3349 -3.3214 -3.3214 -3.3192 -3.3192 7.0390 7.0390 13.8549 13.8549 14.0444 14.0444 14.1020 14.1020 14.8382 14.8382 14.8445 14.8445 15.9325 15.9325 15.9486 15.9486 15.9571 15.9571 16.7136 16.7136 16.8326 16.8326 16.8389 16.8389 17.5986 17.5986 17.6114 17.6114 18.8318 18.8318 18.8344 18.8344 20.4113 20.4113 21.3270 21.3270 21.6140 21.6140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3428 0.3428 0.1696 0.1696 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 ( 4600 PWs) bands (ev): -74.1096 -74.1096 -74.1080 -74.1080 -39.8434 -39.8434 -39.8091 -39.8091 -39.7706 -39.7706 -38.0800 -38.0800 -38.0799 -38.0799 -38.0674 -38.0674 -38.0661 -38.0661 -16.5069 -16.5069 -15.8550 -15.8550 -15.8507 -15.8507 -4.3491 -4.3491 -4.3474 -4.3474 -3.3319 -3.3319 -3.3194 -3.3194 -3.3123 -3.3123 7.7349 7.7349 12.8510 12.8510 13.8910 13.8910 13.9804 13.9804 15.1892 15.1892 15.1963 15.1963 15.5047 15.5047 15.7720 15.7720 15.8023 15.8023 16.3352 16.3352 16.4875 16.4875 16.4875 16.4875 17.8053 17.8053 17.8084 17.8084 18.7516 18.7516 18.7652 18.7652 19.8858 19.8858 21.1422 21.1422 21.7954 21.7954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4558 PWs) bands (ev): -74.1084 -74.1084 -74.1072 -74.1072 -39.8535 -39.8535 -39.8058 -39.8058 -39.7639 -39.7639 -38.0758 -38.0758 -38.0752 -38.0752 -38.0715 -38.0715 -38.0694 -38.0694 -16.5084 -16.5084 -15.8580 -15.8580 -15.8513 -15.8513 -4.3470 -4.3470 -4.3443 -4.3443 -3.3295 -3.3295 -3.3177 -3.3177 -3.3068 -3.3068 8.6139 8.6139 11.5703 11.5703 13.8394 13.8394 13.9417 13.9417 15.3480 15.3480 15.4175 15.4175 15.4445 15.4445 15.6803 15.6803 15.7510 15.7510 16.1669 16.1669 16.2493 16.2493 16.3032 16.3032 17.8344 17.8344 17.8354 17.8354 18.8894 18.8894 18.8912 18.8912 19.1260 19.1260 20.8032 20.8032 22.0396 22.0396 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4579 PWs) bands (ev): -74.1096 -74.1096 -74.1070 -74.1070 -39.8259 -39.8259 -39.8125 -39.8125 -39.7834 -39.7834 -38.0827 -38.0827 -38.0827 -38.0827 -38.0646 -38.0646 -38.0639 -38.0639 -16.5050 -16.5050 -15.8513 -15.8513 -15.8499 -15.8499 -4.3517 -4.3517 -4.3512 -4.3512 -3.3349 -3.3349 -3.3214 -3.3214 -3.3192 -3.3192 7.0390 7.0390 13.8549 13.8549 14.0444 14.0444 14.1020 14.1020 14.8382 14.8382 14.8445 14.8445 15.9325 15.9325 15.9486 15.9486 15.9571 15.9571 16.7136 16.7136 16.8326 16.8326 16.8389 16.8389 17.5986 17.5986 17.6114 17.6114 18.8318 18.8318 18.8344 18.8344 20.4113 20.4113 21.3270 21.3270 21.6140 21.6140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3428 0.3428 0.1696 0.1696 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 ( 4589 PWs) bands (ev): -74.1098 -74.1098 -74.1073 -74.1073 -39.8285 -39.8285 -39.8131 -39.8131 -39.7805 -39.7805 -38.0842 -38.0842 -38.0808 -38.0808 -38.0658 -38.0658 -38.0632 -38.0632 -16.5052 -16.5052 -15.8517 -15.8517 -15.8501 -15.8501 -4.3524 -4.3524 -4.3499 -4.3499 -3.3348 -3.3348 -3.3205 -3.3205 -3.3191 -3.3191 7.1194 7.1194 13.4983 13.4983 14.2538 14.2538 14.3479 14.3479 14.7136 14.7136 14.9044 14.9044 15.6613 15.6613 16.0429 16.0429 16.0697 16.0697 16.7031 16.7031 16.8751 16.8751 16.9247 16.9247 17.1678 17.1678 17.7185 17.7185 18.6767 18.6767 18.8213 18.8213 20.2754 20.2754 21.1482 21.1482 21.3411 21.3411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 ( 4591 PWs) bands (ev): -74.1096 -74.1096 -74.1077 -74.1077 -39.8423 -39.8423 -39.8105 -39.8105 -39.7702 -39.7702 -38.0834 -38.0834 -38.0775 -38.0775 -38.0686 -38.0686 -38.0637 -38.0637 -16.5067 -16.5067 -15.8544 -15.8544 -15.8508 -15.8508 -4.3507 -4.3507 -4.3471 -4.3471 -3.3329 -3.3329 -3.3187 -3.3187 -3.3144 -3.3144 7.6585 7.6585 12.9411 12.9411 14.0570 14.0570 14.2634 14.2634 15.0005 15.0005 15.1508 15.1508 15.2988 15.2988 15.9263 15.9263 16.0211 16.0211 16.3400 16.3400 16.4720 16.4720 16.6325 16.6325 17.3601 17.3601 17.9589 17.9589 18.4919 18.4919 18.6994 18.6994 20.1223 20.1223 20.5198 20.5198 20.9428 20.9428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4571 PWs) bands (ev): -74.1089 -74.1089 -74.1074 -74.1074 -39.8536 -39.8536 -39.8068 -39.8068 -39.7630 -39.7630 -38.0805 -38.0805 -38.0736 -38.0736 -38.0719 -38.0719 -38.0661 -38.0661 -16.5082 -16.5082 -15.8572 -15.8572 -15.8518 -15.8518 -4.3479 -4.3479 -4.3448 -4.3448 -3.3301 -3.3301 -3.3173 -3.3173 -3.3092 -3.3092 8.4853 8.4853 12.0377 12.0377 13.6286 13.6286 14.1231 14.1231 15.1660 15.1660 15.2660 15.2660 15.4484 15.4484 15.7600 15.7600 15.9298 15.9298 16.1186 16.1186 16.2051 16.2051 16.4934 16.4934 17.6104 17.6104 17.8776 17.8776 18.6220 18.6220 18.7699 18.7699 19.2745 19.2745 20.3216 20.3216 20.6379 20.6379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1798 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4546 PWs) bands (ev): -74.1076 -74.1076 -74.1074 -74.1074 -39.8567 -39.8567 -39.8053 -39.8053 -39.7613 -39.7613 -38.0775 -38.0775 -38.0751 -38.0751 -38.0702 -38.0702 -38.0684 -38.0684 -16.5087 -16.5087 -15.8580 -15.8580 -15.8521 -15.8521 -4.3466 -4.3466 -4.3443 -4.3443 -3.3288 -3.3288 -3.3170 -3.3170 -3.3075 -3.3075 8.8849 8.8849 11.5635 11.5635 13.5704 13.5704 13.9711 13.9711 15.1536 15.1536 15.3764 15.3764 15.5037 15.5037 15.7807 15.7807 15.9254 15.9254 16.0879 16.0879 16.1723 16.1723 16.3415 16.3415 17.6720 17.6720 17.8440 17.8440 18.7385 18.7385 18.8706 18.8706 18.9573 18.9573 20.2905 20.2905 20.7507 20.7507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 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 0.1650-0.4082 ( 4588 PWs) bands (ev): -74.1093 -74.1093 -74.1077 -74.1077 -39.8507 -39.8507 -39.8074 -39.8074 -39.7654 -39.7654 -38.0808 -38.0808 -38.0752 -38.0752 -38.0710 -38.0710 -38.0656 -38.0656 -16.5078 -16.5078 -15.8563 -15.8563 -15.8516 -15.8516 -4.3483 -4.3483 -4.3455 -4.3455 -3.3303 -3.3303 -3.3182 -3.3182 -3.3103 -3.3103 8.2033 8.2033 12.4326 12.4326 13.7797 13.7797 13.8889 13.8889 15.0474 15.0474 15.4212 15.4212 15.4710 15.4710 15.5720 15.5720 16.0244 16.0244 16.1242 16.1242 16.3609 16.3609 16.4435 16.4435 17.4575 17.4575 18.1183 18.1183 18.6486 18.6486 18.7612 18.7612 19.5833 19.5833 20.4711 20.4711 21.3084 21.3084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4573 PWs) bands (ev): -74.1091 -74.1091 -74.1072 -74.1072 -39.8376 -39.8376 -39.8106 -39.8106 -39.7741 -39.7741 -38.0827 -38.0827 -38.0795 -38.0795 -38.0669 -38.0669 -38.0640 -38.0640 -16.5062 -16.5062 -15.8533 -15.8533 -15.8506 -15.8506 -4.3507 -4.3507 -4.3485 -4.3485 -3.3332 -3.3332 -3.3200 -3.3200 -3.3154 -3.3154 7.4351 7.4351 13.3268 13.3268 13.8635 13.8635 14.2562 14.2562 14.8633 14.8633 15.1607 15.1607 15.5802 15.5802 15.7259 15.7259 16.0674 16.0674 16.4816 16.4816 16.5723 16.5723 16.6202 16.6202 17.3057 17.3057 18.1315 18.1315 18.5701 18.5701 18.7961 18.7961 20.3284 20.3284 20.8812 20.8812 21.6579 21.6579 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 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 ( 4600 PWs) bands (ev): -74.1096 -74.1096 -74.1080 -74.1080 -39.8434 -39.8434 -39.8091 -39.8091 -39.7706 -39.7706 -38.0800 -38.0800 -38.0799 -38.0799 -38.0674 -38.0674 -38.0661 -38.0661 -16.5069 -16.5069 -15.8550 -15.8550 -15.8507 -15.8507 -4.3491 -4.3491 -4.3474 -4.3474 -3.3319 -3.3319 -3.3194 -3.3194 -3.3123 -3.3123 7.7349 7.7349 12.8510 12.8510 13.8910 13.8910 13.9804 13.9804 15.1892 15.1892 15.1963 15.1963 15.5047 15.5047 15.7720 15.7720 15.8023 15.8023 16.3352 16.3352 16.4875 16.4875 16.4875 16.4875 17.8053 17.8053 17.8084 17.8084 18.7516 18.7516 18.7652 18.7652 19.8858 19.8858 21.1422 21.1422 21.7954 21.7954 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4591 PWs) bands (ev): -74.1096 -74.1096 -74.1077 -74.1077 -39.8423 -39.8423 -39.8105 -39.8105 -39.7702 -39.7702 -38.0834 -38.0834 -38.0775 -38.0775 -38.0686 -38.0686 -38.0637 -38.0637 -16.5067 -16.5067 -15.8544 -15.8544 -15.8508 -15.8508 -4.3507 -4.3507 -4.3471 -4.3471 -3.3329 -3.3329 -3.3187 -3.3187 -3.3144 -3.3144 7.6585 7.6585 12.9411 12.9411 14.0570 14.0570 14.2634 14.2634 15.0005 15.0005 15.1508 15.1508 15.2988 15.2988 15.9263 15.9263 16.0211 16.0211 16.3400 16.3400 16.4720 16.4720 16.6325 16.6325 17.3601 17.3601 17.9589 17.9589 18.4919 18.4919 18.6994 18.6994 20.1223 20.1223 20.5198 20.5198 20.9428 20.9428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4592 PWs) bands (ev): -74.1096 -74.1096 -74.1077 -74.1077 -39.8484 -39.8484 -39.8107 -39.8107 -39.7643 -39.7643 -38.0851 -38.0851 -38.0743 -38.0743 -38.0709 -38.0709 -38.0624 -38.0624 -16.5074 -16.5074 -15.8557 -15.8557 -15.8512 -15.8512 -4.3513 -4.3513 -4.3455 -4.3455 -3.3335 -3.3335 -3.3157 -3.3157 -3.3147 -3.3147 8.0015 8.0015 12.5072 12.5072 14.5104 14.5104 14.6307 14.6307 14.8209 14.8209 15.0065 15.0065 15.0710 15.0710 16.1222 16.1222 16.1444 16.1444 16.2387 16.2387 16.2952 16.2952 16.6310 16.6310 17.1547 17.1547 17.8336 17.8336 18.0529 18.0529 18.4805 18.4805 19.7943 19.7943 20.1512 20.1512 20.2033 20.2033 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 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 0.4082 ( 4569 PWs) bands (ev): -74.1090 -74.1090 -74.1070 -74.1070 -39.8565 -39.8565 -39.8082 -39.8082 -39.7591 -39.7591 -38.0842 -38.0842 -38.0737 -38.0737 -38.0706 -38.0706 -38.0631 -38.0631 -16.5084 -16.5084 -15.8572 -15.8572 -15.8522 -15.8522 -4.3498 -4.3498 -4.3446 -4.3446 -3.3320 -3.3320 -3.3159 -3.3159 -3.3111 -3.3111 8.6318 8.6318 12.1416 12.1416 13.8249 13.8249 14.5556 14.5556 14.8894 14.8894 15.2105 15.2105 15.2519 15.2519 15.8541 15.8541 15.9502 15.9502 16.1729 16.1729 16.2281 16.2281 16.6439 16.6439 17.3164 17.3164 17.7438 17.7438 18.0302 18.0302 18.4508 18.4508 19.3447 19.3447 19.6207 19.6207 19.6632 19.6632 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 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 0.3299-0.6415 ( 4558 PWs) bands (ev): -74.1079 -74.1079 -74.1076 -74.1076 -39.8606 -39.8606 -39.8058 -39.8058 -39.7575 -39.7575 -38.0813 -38.0813 -38.0763 -38.0763 -38.0676 -38.0676 -38.0657 -38.0657 -16.5090 -16.5090 -15.8575 -15.8575 -15.8533 -15.8533 -4.3472 -4.3472 -4.3449 -4.3449 -3.3294 -3.3294 -3.3160 -3.3160 -3.3097 -3.3097 9.1110 9.1110 12.0644 12.0644 12.9760 12.9760 14.3050 14.3050 14.8373 14.8373 15.2939 15.2939 15.5839 15.5839 15.8322 15.8322 15.9482 15.9482 16.0678 16.0678 16.2054 16.2054 16.4546 16.4546 17.5424 17.5424 17.6387 17.6387 18.2253 18.2253 18.8206 18.8206 18.9981 18.9981 19.3787 19.3787 19.4673 19.4673 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9701 0.9701 0.0267 0.0267 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 ( 4558 PWs) bands (ev): -74.1080 -74.1080 -74.1075 -74.1075 -39.8581 -39.8581 -39.8056 -39.8056 -39.7600 -39.7600 -38.0800 -38.0800 -38.0754 -38.0754 -38.0701 -38.0701 -38.0658 -38.0658 -16.5087 -16.5087 -15.8570 -15.8570 -15.8532 -15.8532 -4.3468 -4.3468 -4.3450 -4.3450 -3.3286 -3.3286 -3.3168 -3.3168 -3.3096 -3.3096 8.8476 8.8476 12.2909 12.2909 12.9899 12.9899 14.0080 14.0080 14.9018 14.9018 15.3559 15.3559 15.7404 15.7404 15.7718 15.7718 15.8310 15.8310 16.1455 16.1455 16.2763 16.2763 16.3212 16.3212 17.4311 17.4311 17.9545 17.9545 18.5764 18.5764 18.7798 18.7798 19.1862 19.1862 19.4135 19.4135 20.2371 20.2371 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 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 0.3299-0.2916 ( 4588 PWs) bands (ev): -74.1093 -74.1093 -74.1077 -74.1077 -39.8507 -39.8507 -39.8074 -39.8074 -39.7654 -39.7654 -38.0808 -38.0808 -38.0752 -38.0752 -38.0710 -38.0710 -38.0656 -38.0656 -16.5078 -16.5078 -15.8563 -15.8563 -15.8516 -15.8516 -4.3483 -4.3483 -4.3455 -4.3455 -3.3303 -3.3303 -3.3182 -3.3182 -3.3103 -3.3103 8.2033 8.2033 12.4326 12.4326 13.7797 13.7797 13.8889 13.8889 15.0474 15.0474 15.4212 15.4212 15.4710 15.4710 15.5720 15.5720 16.0244 16.0244 16.1242 16.1242 16.3609 16.3609 16.4435 16.4435 17.4575 17.4575 18.1183 18.1183 18.6486 18.6486 18.7612 18.7612 19.5833 19.5833 20.4711 20.4711 21.3084 21.3084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4558 PWs) bands (ev): -74.1084 -74.1084 -74.1072 -74.1072 -39.8535 -39.8535 -39.8058 -39.8058 -39.7639 -39.7639 -38.0758 -38.0758 -38.0752 -38.0752 -38.0715 -38.0715 -38.0694 -38.0694 -16.5084 -16.5084 -15.8580 -15.8580 -15.8513 -15.8513 -4.3470 -4.3470 -4.3443 -4.3443 -3.3295 -3.3295 -3.3177 -3.3177 -3.3068 -3.3068 8.6139 8.6139 11.5703 11.5703 13.8394 13.8394 13.9417 13.9417 15.3480 15.3480 15.4175 15.4175 15.4445 15.4445 15.6803 15.6803 15.7510 15.7510 16.1669 16.1669 16.2493 16.2493 16.3032 16.3032 17.8344 17.8344 17.8354 17.8354 18.8894 18.8894 18.8912 18.8912 19.1260 19.1260 20.8032 20.8032 22.0396 22.0396 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4571 PWs) bands (ev): -74.1089 -74.1089 -74.1074 -74.1074 -39.8536 -39.8536 -39.8068 -39.8068 -39.7630 -39.7630 -38.0805 -38.0805 -38.0736 -38.0736 -38.0719 -38.0719 -38.0661 -38.0661 -16.5082 -16.5082 -15.8572 -15.8572 -15.8518 -15.8518 -4.3479 -4.3479 -4.3448 -4.3448 -3.3301 -3.3301 -3.3173 -3.3173 -3.3092 -3.3092 8.4853 8.4853 12.0377 12.0377 13.6286 13.6286 14.1231 14.1231 15.1660 15.1660 15.2660 15.2660 15.4484 15.4484 15.7600 15.7600 15.9298 15.9298 16.1186 16.1186 16.2051 16.2051 16.4934 16.4934 17.6104 17.6104 17.8776 17.8776 18.6220 18.6220 18.7699 18.7699 19.2745 19.2745 20.3216 20.3216 20.6379 20.6379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1798 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4569 PWs) bands (ev): -74.1090 -74.1090 -74.1070 -74.1070 -39.8565 -39.8565 -39.8082 -39.8082 -39.7591 -39.7591 -38.0842 -38.0842 -38.0737 -38.0737 -38.0706 -38.0706 -38.0631 -38.0631 -16.5084 -16.5084 -15.8572 -15.8572 -15.8522 -15.8522 -4.3498 -4.3498 -4.3446 -4.3446 -3.3320 -3.3320 -3.3159 -3.3159 -3.3111 -3.3111 8.6318 8.6318 12.1416 12.1416 13.8249 13.8249 14.5556 14.5556 14.8894 14.8894 15.2105 15.2105 15.2519 15.2519 15.8541 15.8541 15.9502 15.9502 16.1729 16.1729 16.2281 16.2281 16.6439 16.6439 17.3164 17.3164 17.7438 17.7438 18.0302 18.0302 18.4508 18.4508 19.3447 19.3447 19.6207 19.6207 19.6632 19.6632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4544 PWs) bands (ev): -74.1085 -74.1085 -74.1062 -74.1062 -39.8600 -39.8600 -39.8083 -39.8083 -39.7554 -39.7554 -38.0856 -38.0856 -38.0747 -38.0747 -38.0686 -38.0686 -38.0616 -38.0616 -16.5087 -16.5087 -15.8581 -15.8581 -15.8521 -15.8521 -4.3506 -4.3506 -4.3443 -4.3443 -3.3335 -3.3335 -3.3168 -3.3168 -3.3092 -3.3092 8.9651 8.9651 11.8698 11.8698 14.2567 14.2567 14.7437 14.7437 14.7969 14.7969 14.9759 14.9759 15.2947 15.2947 15.7301 15.7301 15.7505 15.7505 16.3295 16.3295 16.3955 16.3955 16.6797 16.6797 17.1477 17.1477 17.5413 17.5413 17.8019 17.8019 18.1480 18.1480 19.1773 19.1773 19.1896 19.1896 19.4211 19.4211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4574 PWs) bands (ev): -74.1087 -74.1087 -74.1075 -74.1075 -39.8620 -39.8620 -39.8074 -39.8074 -39.7550 -39.7550 -38.0847 -38.0847 -38.0758 -38.0758 -38.0677 -38.0677 -38.0627 -38.0627 -16.5090 -16.5090 -15.8581 -15.8581 -15.8528 -15.8528 -4.3494 -4.3494 -4.3445 -4.3445 -3.3320 -3.3320 -3.3167 -3.3167 -3.3090 -3.3090 9.1828 9.1828 11.9202 11.9202 13.5640 13.5640 14.6165 14.6165 14.7356 14.7356 15.3068 15.3068 15.3326 15.3326 15.7135 15.7135 15.7541 15.7541 16.2685 16.2685 16.3137 16.3137 16.6127 16.6127 17.3401 17.3401 17.4833 17.4833 17.8947 17.8947 18.3865 18.3865 19.0086 19.0086 19.0130 19.0130 19.3045 19.3045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 ( 4558 PWs) bands (ev): -74.1079 -74.1079 -74.1076 -74.1076 -39.8606 -39.8606 -39.8058 -39.8058 -39.7575 -39.7575 -38.0813 -38.0813 -38.0763 -38.0763 -38.0676 -38.0676 -38.0657 -38.0657 -16.5090 -16.5090 -15.8575 -15.8575 -15.8533 -15.8533 -4.3472 -4.3472 -4.3449 -4.3449 -3.3294 -3.3294 -3.3160 -3.3160 -3.3097 -3.3097 9.1110 9.1110 12.0644 12.0644 12.9760 12.9760 14.3050 14.3050 14.8373 14.8373 15.2939 15.2939 15.5839 15.5839 15.8322 15.8322 15.9482 15.9482 16.0678 16.0678 16.2054 16.2054 16.4546 16.4546 17.5424 17.5424 17.6387 17.6387 18.2253 18.2253 18.8206 18.8206 18.9981 18.9981 19.3787 19.3787 19.4673 19.4673 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9701 0.9701 0.0267 0.0267 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 ( 4546 PWs) bands (ev): -74.1076 -74.1076 -74.1074 -74.1074 -39.8567 -39.8567 -39.8053 -39.8053 -39.7613 -39.7613 -38.0775 -38.0775 -38.0751 -38.0751 -38.0702 -38.0702 -38.0684 -38.0684 -16.5087 -16.5087 -15.8580 -15.8580 -15.8521 -15.8521 -4.3466 -4.3466 -4.3443 -4.3443 -3.3288 -3.3288 -3.3170 -3.3170 -3.3075 -3.3075 8.8849 8.8849 11.5635 11.5635 13.5704 13.5704 13.9711 13.9711 15.1536 15.1536 15.3764 15.3764 15.5037 15.5037 15.7807 15.7807 15.9254 15.9254 16.0879 16.0879 16.1723 16.1723 16.3415 16.3415 17.6720 17.6720 17.8440 17.8440 18.7385 18.7385 18.8706 18.8706 18.9573 18.9573 20.2905 20.2905 20.7507 20.7507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 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 0.2474-0.1750 ( 4591 PWs) bands (ev): -74.1096 -74.1096 -74.1077 -74.1077 -39.8423 -39.8423 -39.8105 -39.8105 -39.7702 -39.7702 -38.0834 -38.0834 -38.0775 -38.0775 -38.0686 -38.0686 -38.0637 -38.0637 -16.5067 -16.5067 -15.8544 -15.8544 -15.8508 -15.8508 -4.3507 -4.3507 -4.3471 -4.3471 -3.3329 -3.3329 -3.3187 -3.3187 -3.3144 -3.3144 7.6585 7.6585 12.9411 12.9411 14.0570 14.0570 14.2634 14.2634 15.0005 15.0005 15.1508 15.1508 15.2988 15.2988 15.9263 15.9263 16.0211 16.0211 16.3400 16.3400 16.4720 16.4720 16.6325 16.6325 17.3601 17.3601 17.9589 17.9589 18.4919 18.4919 18.6994 18.6994 20.1223 20.1223 20.5198 20.5198 20.9428 20.9428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4573 PWs) bands (ev): -74.1091 -74.1091 -74.1072 -74.1072 -39.8376 -39.8376 -39.8106 -39.8106 -39.7741 -39.7741 -38.0827 -38.0827 -38.0795 -38.0795 -38.0669 -38.0669 -38.0640 -38.0640 -16.5062 -16.5062 -15.8533 -15.8533 -15.8506 -15.8506 -4.3507 -4.3507 -4.3485 -4.3485 -3.3332 -3.3332 -3.3200 -3.3200 -3.3154 -3.3154 7.4351 7.4351 13.3268 13.3268 13.8635 13.8635 14.2562 14.2562 14.8633 14.8633 15.1607 15.1607 15.5802 15.5802 15.7259 15.7259 16.0674 16.0674 16.4816 16.4816 16.5723 16.5723 16.6202 16.6202 17.3057 17.3057 18.1315 18.1315 18.5701 18.5701 18.7961 18.7961 20.3284 20.3284 20.8812 20.8812 21.6579 21.6579 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 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 ( 4576 PWs) bands (ev): -74.1088 -74.1088 -74.1077 -74.1077 -39.8519 -39.8519 -39.8082 -39.8082 -39.7633 -39.7633 -38.0830 -38.0830 -38.0736 -38.0736 -38.0717 -38.0717 -38.0639 -38.0639 -16.5079 -16.5079 -15.8562 -15.8562 -15.8519 -15.8519 -4.3493 -4.3493 -4.3452 -4.3452 -3.3312 -3.3312 -3.3169 -3.3169 -3.3117 -3.3117 8.2602 8.2602 12.4766 12.4766 13.8433 13.8433 14.0895 14.0895 14.9909 14.9909 15.2789 15.2789 15.3800 15.3800 15.7072 15.7072 16.0904 16.0904 16.1713 16.1713 16.2723 16.2723 16.5479 16.5479 17.3268 17.3268 18.1115 18.1115 18.2805 18.2805 18.6476 18.6476 19.7486 19.7486 19.9367 19.9367 20.0741 20.0741 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 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 0.2474-0.6999 ( 4567 PWs) bands (ev): -74.1082 -74.1082 -74.1078 -74.1078 -39.8589 -39.8589 -39.8058 -39.8058 -39.7592 -39.7592 -38.0807 -38.0807 -38.0756 -38.0756 -38.0693 -38.0693 -38.0658 -38.0658 -16.5088 -16.5088 -15.8573 -15.8573 -15.8531 -15.8531 -4.3471 -4.3471 -4.3448 -4.3448 -3.3292 -3.3292 -3.3161 -3.3161 -3.3097 -3.3097 8.9367 8.9367 12.0440 12.0440 13.1931 13.1931 14.0882 14.0882 14.9564 14.9564 15.3970 15.3970 15.4755 15.4755 15.7778 15.7778 16.0003 16.0003 16.1051 16.1051 16.1608 16.1608 16.4499 16.4499 17.4978 17.4978 17.7711 17.7711 18.5598 18.5598 18.6839 18.6839 18.9992 18.9992 19.5768 19.5768 19.7539 19.7539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4571 PWs) bands (ev): -74.1089 -74.1089 -74.1074 -74.1074 -39.8536 -39.8536 -39.8068 -39.8068 -39.7630 -39.7630 -38.0805 -38.0805 -38.0736 -38.0736 -38.0719 -38.0719 -38.0661 -38.0661 -16.5082 -16.5082 -15.8572 -15.8572 -15.8518 -15.8518 -4.3479 -4.3479 -4.3448 -4.3448 -3.3301 -3.3301 -3.3173 -3.3173 -3.3092 -3.3092 8.4853 8.4853 12.0377 12.0377 13.6286 13.6286 14.1231 14.1231 15.1660 15.1660 15.2660 15.2660 15.4484 15.4484 15.7600 15.7600 15.9298 15.9298 16.1186 16.1186 16.2051 16.2051 16.4934 16.4934 17.6104 17.6104 17.8776 17.8776 18.6220 18.6220 18.7699 18.7699 19.2745 19.2745 20.3216 20.3216 20.6379 20.6379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1798 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4588 PWs) bands (ev): -74.1093 -74.1093 -74.1077 -74.1077 -39.8507 -39.8507 -39.8074 -39.8074 -39.7654 -39.7654 -38.0808 -38.0808 -38.0752 -38.0752 -38.0710 -38.0710 -38.0656 -38.0656 -16.5078 -16.5078 -15.8563 -15.8563 -15.8516 -15.8516 -4.3483 -4.3483 -4.3455 -4.3455 -3.3303 -3.3303 -3.3182 -3.3182 -3.3103 -3.3103 8.2033 8.2033 12.4326 12.4326 13.7797 13.7797 13.8889 13.8889 15.0474 15.0474 15.4212 15.4212 15.4710 15.4710 15.5720 15.5720 16.0244 16.0244 16.1242 16.1242 16.3609 16.3609 16.4435 16.4435 17.4575 17.4575 18.1183 18.1183 18.6486 18.6486 18.7612 18.7612 19.5833 19.5833 20.4711 20.4711 21.3084 21.3084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4576 PWs) bands (ev): -74.1088 -74.1088 -74.1077 -74.1077 -39.8519 -39.8519 -39.8082 -39.8082 -39.7633 -39.7633 -38.0830 -38.0830 -38.0736 -38.0736 -38.0717 -38.0717 -38.0639 -38.0639 -16.5079 -16.5079 -15.8562 -15.8562 -15.8519 -15.8519 -4.3493 -4.3493 -4.3452 -4.3452 -3.3312 -3.3312 -3.3169 -3.3169 -3.3117 -3.3117 8.2602 8.2602 12.4766 12.4766 13.8433 13.8433 14.0895 14.0895 14.9909 14.9909 15.2789 15.2789 15.3800 15.3800 15.7072 15.7072 16.0904 16.0904 16.1713 16.1713 16.2723 16.2723 16.5479 16.5479 17.3268 17.3268 18.1115 18.1115 18.2805 18.2805 18.6476 18.6476 19.7486 19.7486 19.9367 19.9367 20.0741 20.0741 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4569 PWs) bands (ev): -74.1090 -74.1090 -74.1070 -74.1070 -39.8565 -39.8565 -39.8082 -39.8082 -39.7591 -39.7591 -38.0842 -38.0842 -38.0737 -38.0737 -38.0706 -38.0706 -38.0631 -38.0631 -16.5084 -16.5084 -15.8572 -15.8572 -15.8522 -15.8522 -4.3498 -4.3498 -4.3446 -4.3446 -3.3320 -3.3320 -3.3159 -3.3159 -3.3111 -3.3111 8.6318 8.6318 12.1416 12.1416 13.8249 13.8249 14.5556 14.5556 14.8894 14.8894 15.2105 15.2105 15.2519 15.2519 15.8541 15.8541 15.9502 15.9502 16.1729 16.1729 16.2281 16.2281 16.6439 16.6439 17.3164 17.3164 17.7438 17.7438 18.0302 18.0302 18.4508 18.4508 19.3447 19.3447 19.6207 19.6207 19.6632 19.6632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4570 PWs) bands (ev): -74.1089 -74.1089 -74.1072 -74.1072 -39.8611 -39.8611 -39.8068 -39.8068 -39.7564 -39.7564 -38.0836 -38.0836 -38.0758 -38.0758 -38.0681 -38.0681 -38.0637 -38.0637 -16.5089 -16.5089 -15.8576 -15.8576 -15.8531 -15.8531 -4.3486 -4.3486 -4.3446 -4.3446 -3.3310 -3.3310 -3.3158 -3.3158 -3.3102 -3.3102 9.0851 9.0851 12.0704 12.0704 13.4123 13.4123 14.2289 14.2289 14.9423 14.9423 15.3269 15.3269 15.3644 15.3644 15.7255 15.7255 15.8840 15.8840 16.1163 16.1163 16.3349 16.3349 16.5682 16.5682 17.3684 17.3684 17.5597 17.5597 18.1114 18.1114 18.4959 18.4959 18.9555 18.9555 19.1950 19.1950 19.3421 19.3421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9010 0.9010 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 ( 4557 PWs) bands (ev): -74.1078 -74.1078 -74.1077 -74.1077 -39.8621 -39.8621 -39.8055 -39.8055 -39.7565 -39.7565 -38.0813 -38.0813 -38.0773 -38.0773 -38.0664 -38.0664 -38.0657 -38.0657 -16.5091 -16.5091 -15.8571 -15.8571 -15.8541 -15.8541 -4.3467 -4.3467 -4.3454 -4.3454 -3.3293 -3.3293 -3.3151 -3.3151 -3.3107 -3.3107 9.2273 9.2273 12.4433 12.4433 12.6546 12.6546 14.0846 14.0846 14.8738 14.8738 15.3458 15.3458 15.4968 15.4968 15.7991 15.7991 15.9491 15.9491 16.0532 16.0532 16.3133 16.3133 16.4526 16.4526 17.4678 17.4678 17.5438 17.5438 18.3447 18.3447 18.6946 18.6946 18.9013 18.9013 19.1288 19.1288 19.1537 19.1537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9671 0.9671 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 ( 4567 PWs) bands (ev): -74.1082 -74.1082 -74.1078 -74.1078 -39.8589 -39.8589 -39.8058 -39.8058 -39.7592 -39.7592 -38.0807 -38.0807 -38.0756 -38.0756 -38.0693 -38.0693 -38.0658 -38.0658 -16.5088 -16.5088 -15.8573 -15.8573 -15.8531 -15.8531 -4.3471 -4.3471 -4.3448 -4.3448 -3.3292 -3.3292 -3.3161 -3.3161 -3.3097 -3.3097 8.9367 8.9367 12.0440 12.0440 13.1931 13.1931 14.0882 14.0882 14.9564 14.9564 15.3970 15.3970 15.4755 15.4755 15.7778 15.7778 16.0003 16.0003 16.1051 16.1051 16.1608 16.1608 16.4499 16.4499 17.4978 17.4978 17.7711 17.7711 18.5598 18.5598 18.6839 18.6839 18.9992 18.9992 19.5768 19.5768 19.7539 19.7539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 = 0.1429-0.5774 0.1166 ( 4546 PWs) bands (ev): -74.1076 -74.1076 -74.1074 -74.1074 -39.8567 -39.8567 -39.8053 -39.8053 -39.7613 -39.7613 -38.0775 -38.0775 -38.0751 -38.0751 -38.0702 -38.0702 -38.0684 -38.0684 -16.5087 -16.5087 -15.8580 -15.8580 -15.8521 -15.8521 -4.3466 -4.3466 -4.3443 -4.3443 -3.3288 -3.3288 -3.3170 -3.3170 -3.3075 -3.3075 8.8849 8.8849 11.5635 11.5635 13.5704 13.5704 13.9711 13.9711 15.1536 15.1536 15.3764 15.3764 15.5037 15.5037 15.7807 15.7807 15.9254 15.9254 16.0879 16.0879 16.1723 16.1723 16.3415 16.3415 17.6720 17.6720 17.8440 17.8440 18.7385 18.7385 18.8706 18.8706 18.9573 18.9573 20.2905 20.2905 20.7507 20.7507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 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 = 0.1429-0.5774 0.4666 ( 4567 PWs) bands (ev): -74.1082 -74.1082 -74.1078 -74.1078 -39.8589 -39.8589 -39.8058 -39.8058 -39.7592 -39.7592 -38.0807 -38.0807 -38.0756 -38.0756 -38.0693 -38.0693 -38.0658 -38.0658 -16.5088 -16.5088 -15.8573 -15.8573 -15.8531 -15.8531 -4.3471 -4.3471 -4.3448 -4.3448 -3.3292 -3.3292 -3.3161 -3.3161 -3.3097 -3.3097 8.9367 8.9367 12.0440 12.0440 13.1931 13.1931 14.0882 14.0882 14.9564 14.9564 15.3970 15.3970 15.4755 15.4755 15.7778 15.7778 16.0003 16.0003 16.1051 16.1051 16.1608 16.1608 16.4499 16.4499 17.4978 17.4978 17.7711 17.7711 18.5598 18.5598 18.6839 18.6839 18.9992 18.9992 19.5768 19.5768 19.7539 19.7539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 = 0.1429-0.5774 0.6415 ( 4570 PWs) bands (ev): -74.1089 -74.1089 -74.1072 -74.1072 -39.8611 -39.8611 -39.8068 -39.8068 -39.7564 -39.7564 -38.0836 -38.0836 -38.0758 -38.0758 -38.0681 -38.0681 -38.0637 -38.0637 -16.5089 -16.5089 -15.8576 -15.8576 -15.8531 -15.8531 -4.3486 -4.3486 -4.3446 -4.3446 -3.3310 -3.3310 -3.3158 -3.3158 -3.3102 -3.3102 9.0851 9.0851 12.0704 12.0704 13.4123 13.4123 14.2289 14.2289 14.9423 14.9423 15.3269 15.3269 15.3644 15.3644 15.7255 15.7255 15.8840 15.8840 16.1163 16.1163 16.3349 16.3349 16.5682 16.5682 17.3684 17.3684 17.5597 17.5597 18.1114 18.1114 18.4959 18.4959 18.9555 18.9555 19.1950 19.1950 19.3421 19.3421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9010 0.9010 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 ( 4574 PWs) bands (ev): -74.1087 -74.1087 -74.1075 -74.1075 -39.8620 -39.8620 -39.8074 -39.8074 -39.7550 -39.7550 -38.0847 -38.0847 -38.0758 -38.0758 -38.0677 -38.0677 -38.0627 -38.0627 -16.5090 -16.5090 -15.8581 -15.8581 -15.8528 -15.8528 -4.3494 -4.3494 -4.3445 -4.3445 -3.3320 -3.3320 -3.3167 -3.3167 -3.3090 -3.3090 9.1828 9.1828 11.9202 11.9202 13.5640 13.5640 14.6165 14.6165 14.7356 14.7356 15.3068 15.3068 15.3326 15.3326 15.7135 15.7135 15.7541 15.7541 16.2685 16.2685 16.3137 16.3137 16.6127 16.6127 17.3401 17.3401 17.4833 17.4833 17.8947 17.8947 18.3865 18.3865 19.0086 19.0086 19.0130 19.0130 19.3045 19.3045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 ( 4558 PWs) bands (ev): -74.1079 -74.1079 -74.1076 -74.1076 -39.8606 -39.8606 -39.8058 -39.8058 -39.7575 -39.7575 -38.0813 -38.0813 -38.0763 -38.0763 -38.0676 -38.0676 -38.0657 -38.0657 -16.5090 -16.5090 -15.8575 -15.8575 -15.8533 -15.8533 -4.3472 -4.3472 -4.3449 -4.3449 -3.3294 -3.3294 -3.3160 -3.3160 -3.3097 -3.3097 9.1110 9.1110 12.0644 12.0644 12.9760 12.9760 14.3050 14.3050 14.8373 14.8373 15.2939 15.2939 15.5839 15.5839 15.8322 15.8322 15.9482 15.9482 16.0678 16.0678 16.2055 16.2055 16.4546 16.4546 17.5424 17.5424 17.6387 17.6387 18.2253 18.2253 18.8206 18.8206 18.9981 18.9981 19.3787 19.3787 19.4673 19.4673 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9701 0.9701 0.0267 0.0267 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 ( 4567 PWs) bands (ev): -74.1082 -74.1082 -74.1078 -74.1078 -39.8589 -39.8589 -39.8058 -39.8058 -39.7592 -39.7592 -38.0807 -38.0807 -38.0756 -38.0756 -38.0693 -38.0693 -38.0658 -38.0658 -16.5088 -16.5088 -15.8573 -15.8573 -15.8531 -15.8531 -4.3471 -4.3471 -4.3448 -4.3448 -3.3292 -3.3292 -3.3161 -3.3161 -3.3097 -3.3097 8.9367 8.9367 12.0440 12.0440 13.1931 13.1931 14.0882 14.0882 14.9564 14.9564 15.3970 15.3970 15.4755 15.4755 15.7778 15.7778 16.0003 16.0003 16.1051 16.1051 16.1608 16.1608 16.4499 16.4499 17.4978 17.4978 17.7711 17.7711 18.5598 18.5598 18.6839 18.6839 18.9992 18.9992 19.5768 19.5768 19.7539 19.7539 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 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 = 0.2857-0.6598 0.4082 ( 4558 PWs) bands (ev): -74.1080 -74.1080 -74.1075 -74.1075 -39.8581 -39.8581 -39.8056 -39.8056 -39.7600 -39.7600 -38.0800 -38.0800 -38.0754 -38.0754 -38.0701 -38.0701 -38.0658 -38.0658 -16.5087 -16.5087 -15.8570 -15.8570 -15.8532 -15.8532 -4.3468 -4.3468 -4.3450 -4.3450 -3.3286 -3.3286 -3.3168 -3.3168 -3.3096 -3.3096 8.8476 8.8476 12.2909 12.2909 12.9899 12.9899 14.0080 14.0080 14.9018 14.9018 15.3559 15.3559 15.7404 15.7404 15.7718 15.7718 15.8310 15.8310 16.1455 16.1455 16.2763 16.2763 16.3212 16.3212 17.4311 17.4311 17.9545 17.9545 18.5764 18.5764 18.7798 18.7798 19.1862 19.1862 19.4135 19.4135 20.2371 20.2371 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 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 = 0.2857-0.6598-0.2916 ( 4557 PWs) bands (ev): -74.1078 -74.1078 -74.1077 -74.1077 -39.8621 -39.8621 -39.8055 -39.8055 -39.7565 -39.7565 -38.0813 -38.0813 -38.0773 -38.0773 -38.0664 -38.0664 -38.0657 -38.0657 -16.5091 -16.5091 -15.8571 -15.8571 -15.8541 -15.8541 -4.3467 -4.3467 -4.3454 -4.3454 -3.3293 -3.3293 -3.3151 -3.3151 -3.3107 -3.3107 9.2273 9.2273 12.4433 12.4433 12.6546 12.6546 14.0846 14.0846 14.8738 14.8738 15.3458 15.3458 15.4968 15.4968 15.7991 15.7991 15.9491 15.9491 16.0532 16.0532 16.3133 16.3133 16.4526 16.4526 17.4678 17.4678 17.5438 17.5438 18.3447 18.3447 18.6946 18.6946 18.9013 18.9013 19.1288 19.1288 19.1537 19.1537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.5898 ev ! total energy = -840.46292454 Ry Harris-Foulkes estimate = -840.46292454 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -363.90410268 Ry hartree contribution = 220.97869643 Ry xc contribution = -120.74262053 Ry ewald contribution = -576.79466928 Ry smearing contrib. (-TS) = -0.00022848 Ry convergence has been achieved in 13 iterations Writing output data file TiCo2Sn.save init_run : 1.96s CPU 2.09s WALL ( 1 calls) electrons : 90.97s CPU 93.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 1.91s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 79.01s CPU 81.36s WALL ( 13 calls) sum_band : 11.28s CPU 11.45s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.67s CPU 0.66s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.25s WALL ( 1188 calls) cegterg : 76.03s CPU 76.88s WALL ( 572 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.69s WALL ( 572 calls) addusdens : 0.18s CPU 0.18s WALL ( 13 calls) Called by *egterg: h_psi : 52.92s CPU 53.69s WALL ( 2076 calls) s_psi : 1.48s CPU 1.50s WALL ( 2076 calls) g_psi : 0.08s CPU 0.10s WALL ( 1460 calls) cdiaghg : 15.70s CPU 15.85s WALL ( 2032 calls) cegterg:over : 2.65s CPU 2.52s WALL ( 1460 calls) cegterg:upda : 1.81s CPU 1.83s WALL ( 1460 calls) cegterg:last : 0.96s CPU 0.99s WALL ( 616 calls) cdiaghg:chol : 0.99s CPU 0.92s WALL ( 2032 calls) cdiaghg:inve : 0.53s CPU 0.59s WALL ( 2032 calls) cdiaghg:para : 1.07s CPU 1.03s WALL ( 4064 calls) Called by h_psi: h_psi:vloc : 46.62s CPU 47.26s WALL ( 2076 calls) h_psi:vnl : 6.12s CPU 6.24s WALL ( 2076 calls) add_vuspsi : 3.17s CPU 3.25s WALL ( 2076 calls) General routines calbec : 3.84s CPU 3.96s WALL ( 2648 calls) fft : 0.04s CPU 0.05s WALL ( 262 calls) fftw : 52.43s CPU 53.18s WALL ( 506744 calls) Parallel routines fft_scatter : 17.99s CPU 18.39s WALL ( 507006 calls) PWSCF : 1m36.73s CPU 1m44.28s WALL This run was terminated on: 17:12:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=