Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:57 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 1017 1017 158 Max 41 41 12 1020 1020 162 Sum 1459 1459 421 36685 36685 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1364 a.u. unit-cell volume = 380.8680 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 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)= 8.136354 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Ni 10.00 58.69340 Ni( 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: 36685 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 258, 56) NL pseudopotentials 0.27 Mb ( 129, 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 0.88 Mb ( 258, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 45.88647, renormalised to 46.00000 Starting wfc are 54 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 13.4 secs total energy = -478.59385629 Ry Harris-Foulkes estimate = -479.73174606 Ry estimated scf accuracy < 1.31647728 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 4.7 total cpu time spent up to now is 22.6 secs total energy = -475.17238423 Ry Harris-Foulkes estimate = -486.48433373 Ry estimated scf accuracy < 78.11319867 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.4 secs total energy = -479.54965492 Ry Harris-Foulkes estimate = -479.58334102 Ry estimated scf accuracy < 0.21832496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 1.8 total cpu time spent up to now is 35.0 secs total energy = -479.55370309 Ry Harris-Foulkes estimate = -479.56584353 Ry estimated scf accuracy < 0.08784692 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.3 total cpu time spent up to now is 39.4 secs total energy = -479.55639702 Ry Harris-Foulkes estimate = -479.55900788 Ry estimated scf accuracy < 0.01014029 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 3.8 total cpu time spent up to now is 45.8 secs total energy = -479.55837209 Ry Harris-Foulkes estimate = -479.55870498 Ry estimated scf accuracy < 0.00167815 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 1.6 total cpu time spent up to now is 50.3 secs total energy = -479.55856051 Ry Harris-Foulkes estimate = -479.55860170 Ry estimated scf accuracy < 0.00018074 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 2.7 total cpu time spent up to now is 55.4 secs total energy = -479.55858850 Ry Harris-Foulkes estimate = -479.55858969 Ry estimated scf accuracy < 0.00000429 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 3.8 total cpu time spent up to now is 61.9 secs total energy = -479.55859041 Ry Harris-Foulkes estimate = -479.55859066 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.1 total cpu time spent up to now is 66.7 secs total energy = -479.55859049 Ry Harris-Foulkes estimate = -479.55859050 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 4.1 total cpu time spent up to now is 74.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4645 PWs) bands (ev): -41.9601 -41.9601 -18.6544 -18.6544 -18.0000 -18.0000 -18.0000 -18.0000 -6.5593 -6.5593 -6.5593 -6.5593 -5.5417 -5.5417 -5.5281 -5.5281 -5.5281 -5.5281 4.4397 4.4397 11.8337 11.8337 11.9260 11.9260 11.9260 11.9260 12.2784 12.2784 12.2784 12.2784 13.5188 13.5188 13.5188 13.5188 13.5938 13.5938 14.4083 14.4083 14.4083 14.4083 14.7325 14.7325 14.7325 14.7325 14.7668 14.7668 16.5862 16.5862 16.5862 16.5862 18.1989 18.1989 18.6800 18.6800 18.6800 18.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4606 PWs) bands (ev): -41.9600 -41.9600 -18.6554 -18.6554 -18.0018 -18.0018 -18.0005 -18.0005 -6.5581 -6.5581 -6.5574 -6.5574 -5.5401 -5.5401 -5.5272 -5.5272 -5.5249 -5.5249 4.6890 4.6890 11.5802 11.5802 11.7671 11.7671 11.8130 11.8130 12.4700 12.4700 12.4710 12.4710 13.4525 13.4525 13.4810 13.4810 13.5157 13.5157 14.0729 14.0729 14.1425 14.1425 14.1453 14.1453 14.9821 14.9821 14.9930 14.9930 16.4174 16.4174 16.4201 16.4201 17.7187 17.7187 18.7201 18.7201 18.9978 18.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4615 PWs) bands (ev): -41.9597 -41.9597 -18.6575 -18.6575 -18.0058 -18.0058 -18.0015 -18.0015 -6.5554 -6.5554 -6.5529 -6.5529 -5.5364 -5.5364 -5.5252 -5.5252 -5.5178 -5.5178 5.3932 5.3932 10.5135 10.5135 11.6389 11.6389 11.7041 11.7041 12.7590 12.7590 12.7599 12.7599 13.0371 13.0371 13.2969 13.2969 13.3456 13.3456 13.6788 13.6788 13.8382 13.8382 13.8389 13.8389 15.1922 15.1922 15.1947 15.1947 16.3265 16.3265 16.3369 16.3369 17.2768 17.2768 18.4309 18.4309 19.2885 19.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4609 PWs) bands (ev): -41.9595 -41.9595 -18.6593 -18.6593 -18.0090 -18.0090 -18.0023 -18.0023 -6.5533 -6.5533 -6.5494 -6.5494 -5.5336 -5.5336 -5.5233 -5.5233 -5.5121 -5.5121 6.3099 6.3099 9.1350 9.1350 11.5877 11.5877 11.6624 11.6624 12.8741 12.8741 12.9704 12.9704 13.0072 13.0072 13.1611 13.1611 13.2577 13.2577 13.5142 13.5142 13.6410 13.6410 13.6781 13.6781 15.2143 15.2143 15.2206 15.2206 16.5190 16.5190 16.5202 16.5202 16.6937 16.6937 17.9169 17.9169 19.3860 19.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4606 PWs) bands (ev): -41.9600 -41.9600 -18.6554 -18.6554 -18.0018 -18.0018 -18.0005 -18.0005 -6.5581 -6.5581 -6.5574 -6.5574 -5.5401 -5.5401 -5.5272 -5.5272 -5.5249 -5.5249 4.6890 4.6890 11.5802 11.5802 11.7671 11.7671 11.8130 11.8130 12.4700 12.4700 12.4710 12.4710 13.4525 13.4525 13.4810 13.4810 13.5157 13.5157 14.0729 14.0729 14.1425 14.1425 14.1453 14.1453 14.9821 14.9821 14.9930 14.9930 16.4174 16.4174 16.4201 16.4201 17.7187 17.7187 18.7201 18.7201 18.9978 18.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4625 PWs) bands (ev): -41.9600 -41.9600 -18.6556 -18.6556 -18.0022 -18.0022 -18.0008 -18.0008 -6.5586 -6.5586 -6.5562 -6.5562 -5.5399 -5.5399 -5.5261 -5.5261 -5.5248 -5.5248 4.7699 4.7699 11.2627 11.2627 11.9495 11.9495 12.0149 12.0149 12.3747 12.3747 12.5228 12.5228 13.2205 13.2205 13.5403 13.5403 13.5917 13.5917 14.0028 14.0028 14.3322 14.3322 14.3731 14.3731 14.4075 14.4075 15.0355 15.0355 16.1129 16.1129 16.4846 16.4846 17.7440 17.7440 18.5094 18.5094 18.7074 18.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4619 PWs) bands (ev): -41.9597 -41.9597 -18.6573 -18.6573 -18.0051 -18.0051 -18.0018 -18.0018 -6.5567 -6.5567 -6.5530 -6.5530 -5.5374 -5.5374 -5.5244 -5.5244 -5.5199 -5.5199 5.3159 5.3159 10.6843 10.6843 11.7393 11.7393 11.9523 11.9523 12.6037 12.6037 12.7211 12.7211 12.8560 12.8560 13.4588 13.4588 13.5314 13.5314 13.7066 13.7066 13.8605 13.8605 13.9630 13.9630 14.6777 14.6777 15.2995 15.2995 15.8848 15.8848 16.3759 16.3759 17.5669 17.5669 18.0650 18.0650 18.3945 18.3945 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 0.9999 0.9999 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 ( 4597 PWs) bands (ev): -41.9595 -41.9595 -18.6591 -18.6591 -18.0081 -18.0081 -18.0029 -18.0029 -6.5539 -6.5539 -6.5502 -6.5502 -5.5341 -5.5341 -5.5230 -5.5230 -5.5145 -5.5145 6.1742 6.1742 9.6484 9.6484 11.3212 11.3212 11.8301 11.8301 12.7263 12.7263 12.8335 12.8335 12.9860 12.9860 13.2591 13.2591 13.4185 13.4185 13.4972 13.4972 13.6102 13.6102 13.8327 13.8327 14.9585 14.9585 15.1856 15.1856 16.1166 16.1166 16.4544 16.4544 16.8346 16.8346 17.8162 17.8162 18.1140 18.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4592 PWs) bands (ev): -41.9594 -41.9594 -18.6597 -18.6597 -18.0091 -18.0091 -18.0033 -18.0033 -6.5528 -6.5528 -6.5494 -6.5494 -5.5327 -5.5327 -5.5226 -5.5226 -5.5128 -5.5128 6.6087 6.6087 9.1061 9.1061 11.2556 11.2556 11.6934 11.6934 12.7201 12.7201 12.9377 12.9377 13.0441 13.0441 13.2388 13.2388 13.3889 13.3889 13.4703 13.4703 13.5882 13.5882 13.7048 13.7048 14.9638 14.9638 15.2101 15.2101 16.3532 16.3532 16.4919 16.4919 16.5535 16.5535 17.7846 17.7846 18.2521 18.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4607 PWs) bands (ev): -41.9596 -41.9596 -18.6586 -18.6586 -18.0072 -18.0072 -18.0026 -18.0026 -6.5543 -6.5543 -6.5510 -6.5510 -5.5344 -5.5344 -5.5239 -5.5239 -5.5156 -5.5156 5.8770 5.8770 10.0836 10.0836 11.4525 11.4525 11.6052 11.6052 12.6384 12.6384 12.9499 12.9499 13.0087 13.0087 13.1121 13.1121 13.4590 13.4590 13.5655 13.5655 13.7252 13.7252 13.8169 13.8169 14.7366 14.7366 15.5170 15.5170 16.1524 16.1524 16.4473 16.4473 17.0891 17.0891 17.9617 17.9617 18.5297 18.5297 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 0.0008 0.0008 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 ( 4619 PWs) bands (ev): -41.9598 -41.9598 -18.6567 -18.6567 -18.0040 -18.0040 -18.0013 -18.0013 -6.5569 -6.5569 -6.5544 -6.5544 -5.5378 -5.5378 -5.5259 -5.5259 -5.5210 -5.5210 5.0885 5.0885 11.0633 11.0633 11.6108 11.6108 11.9086 11.9086 12.4933 12.4933 12.7300 12.7300 13.1229 13.1229 13.2783 13.2783 13.5537 13.5537 13.8180 13.8180 13.9403 13.9403 14.0144 14.0144 14.5629 14.5629 15.5508 15.5508 16.0442 16.0442 16.4359 16.4359 17.6974 17.6974 18.3185 18.3185 19.1966 19.1966 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 0.0001 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 0.3299-0.1166 ( 4615 PWs) bands (ev): -41.9597 -41.9597 -18.6575 -18.6575 -18.0058 -18.0058 -18.0015 -18.0015 -6.5554 -6.5554 -6.5529 -6.5529 -5.5364 -5.5364 -5.5252 -5.5252 -5.5178 -5.5178 5.3932 5.3932 10.5135 10.5135 11.6389 11.6389 11.7041 11.7041 12.7590 12.7590 12.7599 12.7599 13.0371 13.0371 13.2969 13.2969 13.3456 13.3456 13.6788 13.6788 13.8382 13.8382 13.8389 13.8389 15.1922 15.1922 15.1947 15.1947 16.3265 16.3265 16.3369 16.3369 17.2768 17.2768 18.4309 18.4309 19.2885 19.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4619 PWs) bands (ev): -41.9597 -41.9597 -18.6573 -18.6573 -18.0051 -18.0051 -18.0018 -18.0018 -6.5567 -6.5567 -6.5530 -6.5530 -5.5374 -5.5374 -5.5244 -5.5244 -5.5199 -5.5199 5.3159 5.3159 10.6843 10.6843 11.7393 11.7393 11.9523 11.9523 12.6037 12.6037 12.7211 12.7211 12.8560 12.8560 13.4588 13.4588 13.5314 13.5314 13.7066 13.7066 13.8605 13.8605 13.9630 13.9630 14.6777 14.6777 15.2995 15.2995 15.8848 15.8848 16.3759 16.3759 17.5669 17.5669 18.0650 18.0650 18.3945 18.3945 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 0.9999 0.9999 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 ( 4612 PWs) bands (ev): -41.9596 -41.9596 -18.6582 -18.6582 -18.0063 -18.0063 -18.0024 -18.0024 -6.5571 -6.5571 -6.5513 -6.5513 -5.5379 -5.5379 -5.5213 -5.5213 -5.5199 -5.5199 5.6696 5.6696 10.2541 10.2541 12.1667 12.1667 12.2554 12.2554 12.3938 12.3938 12.6170 12.6170 12.6520 12.6520 13.5858 13.5858 13.6555 13.6555 13.7297 13.7297 13.7476 13.7476 13.9399 13.9399 14.3918 14.3918 15.1169 15.1169 15.2731 15.2731 16.2294 16.2294 17.5128 17.5128 17.6546 17.6546 17.7079 17.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4615 PWs) bands (ev): -41.9594 -41.9594 -18.6594 -18.6594 -18.0081 -18.0081 -18.0036 -18.0036 -6.5553 -6.5553 -6.5500 -6.5500 -5.5361 -5.5361 -5.5213 -5.5213 -5.5161 -5.5161 6.3367 6.3367 9.8069 9.8069 11.4205 11.4205 12.2080 12.2080 12.4866 12.4866 12.7790 12.7790 12.8057 12.8057 13.3708 13.3708 13.4318 13.4318 13.5697 13.5697 13.6496 13.6496 13.9564 13.9564 14.5945 14.5945 14.9511 14.9511 15.3765 15.3765 16.2240 16.2240 16.9231 16.9231 17.2110 17.2110 17.3469 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4584 PWs) bands (ev): -41.9593 -41.9593 -18.6601 -18.6601 -18.0086 -18.0086 -18.0047 -18.0047 -6.5528 -6.5528 -6.5501 -6.5501 -5.5330 -5.5330 -5.5213 -5.5213 -5.5149 -5.5149 6.8704 6.8704 9.6127 9.6127 10.5701 10.5701 11.9906 11.9906 12.4416 12.4416 12.8576 12.8576 13.0922 13.0922 13.3192 13.3192 13.3837 13.3837 13.4963 13.4963 13.6087 13.6087 13.7952 13.7952 14.7439 14.7439 14.9548 14.9548 15.6855 15.6855 16.4813 16.4813 16.6331 16.6331 17.0659 17.0659 17.0833 17.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4598 PWs) bands (ev): -41.9594 -41.9594 -18.6598 -18.6598 -18.0082 -18.0082 -18.0043 -18.0043 -6.5527 -6.5527 -6.5502 -6.5502 -5.5322 -5.5322 -5.5223 -5.5223 -5.5150 -5.5150 6.5684 6.5684 9.9157 9.9157 10.5419 10.5419 11.7293 11.7293 12.5097 12.5097 12.9225 12.9225 13.1957 13.1957 13.2558 13.2558 13.3056 13.3056 13.5376 13.5376 13.6781 13.6781 13.7356 13.7356 14.6384 14.6384 15.3123 15.3123 16.2030 16.2030 16.3081 16.3081 16.7696 16.7696 17.0060 17.0060 17.8700 17.8700 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 0.9996 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 0.3299-0.2916 ( 4607 PWs) bands (ev): -41.9596 -41.9596 -18.6586 -18.6586 -18.0072 -18.0072 -18.0026 -18.0026 -6.5543 -6.5543 -6.5510 -6.5510 -5.5344 -5.5344 -5.5239 -5.5239 -5.5156 -5.5156 5.8770 5.8770 10.0836 10.0836 11.4525 11.4525 11.6052 11.6052 12.6384 12.6384 12.9499 12.9499 13.0087 13.0087 13.1121 13.1121 13.4590 13.4590 13.5655 13.5655 13.7252 13.7252 13.8169 13.8169 14.7366 14.7366 15.5170 15.5170 16.1524 16.1524 16.4473 16.4473 17.0891 17.0891 17.9617 17.9617 18.5297 18.5297 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 0.0008 0.0008 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 ( 4609 PWs) bands (ev): -41.9595 -41.9595 -18.6593 -18.6593 -18.0090 -18.0090 -18.0023 -18.0023 -6.5533 -6.5533 -6.5494 -6.5494 -5.5336 -5.5336 -5.5233 -5.5233 -5.5121 -5.5121 6.3099 6.3099 9.1350 9.1350 11.5877 11.5877 11.6624 11.6624 12.8741 12.8741 12.9704 12.9704 13.0072 13.0072 13.1611 13.1611 13.2577 13.2577 13.5142 13.5142 13.6410 13.6410 13.6781 13.6781 15.2143 15.2143 15.2206 15.2206 16.5190 16.5190 16.5202 16.5202 16.6937 16.6937 17.9169 17.9169 19.3867 19.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4597 PWs) bands (ev): -41.9595 -41.9595 -18.6591 -18.6591 -18.0081 -18.0081 -18.0029 -18.0029 -6.5539 -6.5539 -6.5502 -6.5502 -5.5341 -5.5341 -5.5230 -5.5230 -5.5145 -5.5145 6.1742 6.1742 9.6484 9.6484 11.3212 11.3212 11.8301 11.8301 12.7263 12.7263 12.8335 12.8335 12.9860 12.9860 13.2591 13.2591 13.4185 13.4185 13.4972 13.4972 13.6102 13.6102 13.8327 13.8327 14.9585 14.9585 15.1856 15.1856 16.1166 16.1166 16.4544 16.4544 16.8346 16.8346 17.8162 17.8162 18.1140 18.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4615 PWs) bands (ev): -41.9594 -41.9594 -18.6594 -18.6594 -18.0081 -18.0081 -18.0036 -18.0036 -6.5553 -6.5553 -6.5500 -6.5500 -5.5361 -5.5361 -5.5213 -5.5213 -5.5161 -5.5161 6.3367 6.3367 9.8069 9.8069 11.4205 11.4205 12.2080 12.2080 12.4866 12.4866 12.7790 12.7790 12.8057 12.8057 13.3708 13.3708 13.4318 13.4318 13.5697 13.5697 13.6496 13.6496 13.9564 13.9564 14.5945 14.5945 14.9511 14.9511 15.3765 15.3765 16.2240 16.2240 16.9231 16.9231 17.2110 17.2110 17.3469 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4604 PWs) bands (ev): -41.9593 -41.9593 -18.6599 -18.6599 -18.0090 -18.0090 -18.0037 -18.0037 -6.5560 -6.5560 -6.5496 -6.5496 -5.5375 -5.5375 -5.5220 -5.5220 -5.5139 -5.5139 6.7135 6.7135 9.4629 9.4629 11.8358 11.8358 12.3535 12.3535 12.4129 12.4129 12.5768 12.5768 12.8434 12.8434 13.2338 13.2338 13.2671 13.2671 13.7323 13.7323 13.8082 13.8082 13.9774 13.9774 14.3845 14.3845 14.7230 14.7230 15.0888 15.0888 15.9882 15.9882 16.7764 16.7764 16.7896 16.7896 17.1705 17.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4602 PWs) bands (ev): -41.9593 -41.9593 -18.6602 -18.6602 -18.0090 -18.0090 -18.0044 -18.0044 -6.5547 -6.5547 -6.5498 -6.5498 -5.5358 -5.5358 -5.5219 -5.5219 -5.5138 -5.5138 6.9656 6.9656 9.4607 9.4607 11.1396 11.1396 12.2377 12.2377 12.3697 12.3697 12.8559 12.8559 12.8938 12.8938 13.2108 13.2108 13.2526 13.2526 13.6530 13.6530 13.7079 13.7079 13.9195 13.9195 14.6026 14.6026 14.6687 14.6687 15.2537 15.2537 16.2018 16.2018 16.6170 16.6170 16.6370 16.6370 17.0445 17.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4584 PWs) bands (ev): -41.9593 -41.9593 -18.6601 -18.6601 -18.0086 -18.0086 -18.0047 -18.0047 -6.5528 -6.5528 -6.5501 -6.5501 -5.5330 -5.5330 -5.5213 -5.5213 -5.5149 -5.5149 6.8704 6.8704 9.6127 9.6127 10.5701 10.5701 11.9906 11.9906 12.4416 12.4416 12.8576 12.8576 13.0922 13.0922 13.3192 13.3192 13.3837 13.3837 13.4963 13.4963 13.6087 13.6087 13.7952 13.7952 14.7439 14.7439 14.9548 14.9548 15.6855 15.6855 16.4813 16.4813 16.6331 16.6331 17.0659 17.0659 17.0833 17.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4592 PWs) bands (ev): -41.9594 -41.9594 -18.6597 -18.6597 -18.0091 -18.0091 -18.0033 -18.0033 -6.5528 -6.5528 -6.5494 -6.5494 -5.5327 -5.5327 -5.5226 -5.5226 -5.5128 -5.5128 6.6087 6.6087 9.1061 9.1061 11.2556 11.2556 11.6934 11.6934 12.7201 12.7201 12.9377 12.9377 13.0441 13.0441 13.2388 13.2388 13.3889 13.3889 13.4703 13.4703 13.5882 13.5882 13.7048 13.7048 14.9638 14.9638 15.2101 15.2101 16.3532 16.3532 16.4919 16.4919 16.5535 16.5535 17.7846 17.7846 18.2521 18.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4619 PWs) bands (ev): -41.9597 -41.9597 -18.6573 -18.6573 -18.0051 -18.0051 -18.0018 -18.0018 -6.5567 -6.5567 -6.5530 -6.5530 -5.5374 -5.5374 -5.5244 -5.5244 -5.5199 -5.5199 5.3159 5.3159 10.6843 10.6843 11.7393 11.7393 11.9523 11.9523 12.6037 12.6037 12.7211 12.7211 12.8560 12.8560 13.4588 13.4588 13.5314 13.5314 13.7066 13.7066 13.8605 13.8605 13.9630 13.9630 14.6777 14.6777 15.2995 15.2995 15.8848 15.8848 16.3759 16.3759 17.5669 17.5669 18.0650 18.0650 18.3945 18.3945 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 0.9999 0.9999 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 ( 4619 PWs) bands (ev): -41.9598 -41.9598 -18.6567 -18.6567 -18.0040 -18.0040 -18.0013 -18.0013 -6.5569 -6.5569 -6.5544 -6.5544 -5.5378 -5.5378 -5.5259 -5.5259 -5.5210 -5.5210 5.0885 5.0885 11.0633 11.0633 11.6108 11.6108 11.9086 11.9086 12.4933 12.4933 12.7300 12.7300 13.1229 13.1229 13.2783 13.2783 13.5537 13.5537 13.8180 13.8180 13.9403 13.9403 14.0144 14.0144 14.5629 14.5629 15.5508 15.5508 16.0442 16.0442 16.4359 16.4359 17.6974 17.6974 18.3185 18.3185 19.1966 19.1966 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4623 PWs) bands (ev): -41.9595 -41.9595 -18.6587 -18.6587 -18.0071 -18.0071 -18.0030 -18.0030 -6.5551 -6.5551 -6.5508 -6.5508 -5.5353 -5.5353 -5.5225 -5.5225 -5.5170 -5.5170 5.9381 5.9381 10.1844 10.1844 11.4346 11.4346 11.7892 11.7892 12.5939 12.5939 12.8393 12.8393 12.9084 12.9084 13.2503 13.2503 13.4816 13.4816 13.6276 13.6276 13.7124 13.7124 13.8794 13.8794 14.5700 14.5700 15.4182 15.4182 15.7083 15.7083 16.3653 16.3653 17.2352 17.2352 17.4723 17.4723 17.7032 17.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5381 0.5381 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 ( 4600 PWs) bands (ev): -41.9594 -41.9594 -18.6599 -18.6599 -18.0084 -18.0084 -18.0043 -18.0043 -6.5529 -6.5529 -6.5500 -6.5500 -5.5329 -5.5329 -5.5215 -5.5215 -5.5150 -5.5150 6.6689 6.6689 9.6226 9.6226 10.8030 10.8030 11.7832 11.7832 12.5540 12.5540 12.9437 12.9437 13.0105 13.0105 13.2637 13.2637 13.4089 13.4089 13.5234 13.5234 13.5991 13.5991 13.7998 13.7998 14.7353 14.7353 15.0475 15.0475 16.0775 16.0775 16.3589 16.3589 16.6004 16.6004 17.1445 17.1445 17.4184 17.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4597 PWs) bands (ev): -41.9595 -41.9595 -18.6591 -18.6591 -18.0081 -18.0081 -18.0029 -18.0029 -6.5539 -6.5539 -6.5502 -6.5502 -5.5341 -5.5341 -5.5230 -5.5230 -5.5145 -5.5145 6.1742 6.1742 9.6484 9.6484 11.3212 11.3212 11.8301 11.8301 12.7263 12.7263 12.8335 12.8335 12.9860 12.9860 13.2591 13.2591 13.4185 13.4185 13.4972 13.4972 13.6102 13.6102 13.8327 13.8327 14.9585 14.9585 15.1856 15.1856 16.1166 16.1166 16.4544 16.4544 16.8346 16.8346 17.8162 17.8162 18.1140 18.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4607 PWs) bands (ev): -41.9596 -41.9596 -18.6586 -18.6586 -18.0072 -18.0072 -18.0026 -18.0026 -6.5543 -6.5543 -6.5510 -6.5510 -5.5344 -5.5344 -5.5239 -5.5239 -5.5156 -5.5156 5.8770 5.8770 10.0836 10.0836 11.4525 11.4525 11.6052 11.6052 12.6384 12.6384 12.9499 12.9499 13.0087 13.0087 13.1121 13.1121 13.4590 13.4590 13.5655 13.5655 13.7252 13.7252 13.8169 13.8169 14.7366 14.7366 15.5170 15.5170 16.1524 16.1524 16.4473 16.4473 17.0891 17.0891 17.9617 17.9617 18.5297 18.5297 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 0.0008 0.0008 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 ( 4623 PWs) bands (ev): -41.9595 -41.9595 -18.6587 -18.6587 -18.0071 -18.0071 -18.0030 -18.0030 -6.5551 -6.5551 -6.5508 -6.5508 -5.5353 -5.5353 -5.5225 -5.5225 -5.5170 -5.5170 5.9381 5.9381 10.1844 10.1844 11.4346 11.4346 11.7892 11.7892 12.5939 12.5939 12.8393 12.8393 12.9084 12.9084 13.2503 13.2503 13.4816 13.4816 13.6276 13.6276 13.7124 13.7124 13.8794 13.8794 14.5700 14.5700 15.4182 15.4182 15.7083 15.7083 16.3653 16.3653 17.2352 17.2352 17.4723 17.4723 17.7032 17.7032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5381 0.5381 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 ( 4615 PWs) bands (ev): -41.9594 -41.9594 -18.6594 -18.6594 -18.0081 -18.0081 -18.0036 -18.0036 -6.5553 -6.5553 -6.5500 -6.5500 -5.5361 -5.5361 -5.5213 -5.5213 -5.5161 -5.5161 6.3367 6.3367 9.8069 9.8069 11.4205 11.4205 12.2080 12.2080 12.4866 12.4866 12.7790 12.7790 12.8057 12.8057 13.3708 13.3708 13.4318 13.4318 13.5697 13.5697 13.6496 13.6496 13.9564 13.9564 14.5945 14.5945 14.9511 14.9511 15.3765 15.3765 16.2240 16.2240 16.9231 16.9231 17.2110 17.2110 17.3469 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4588 PWs) bands (ev): -41.9593 -41.9593 -18.6601 -18.6601 -18.0086 -18.0086 -18.0047 -18.0047 -6.5540 -6.5540 -6.5500 -6.5500 -5.5348 -5.5348 -5.5210 -5.5210 -5.5151 -5.5151 6.8447 6.8447 9.6524 9.6524 10.9804 10.9804 11.8734 11.8734 12.5449 12.5449 12.8746 12.8746 12.9188 12.9188 13.2456 13.2456 13.3425 13.3425 13.5140 13.5140 13.7335 13.7335 13.8877 13.8877 14.5904 14.5904 14.7515 14.7515 15.5602 15.5602 16.2784 16.2784 16.5571 16.5571 16.7880 16.7880 17.0966 17.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4595 PWs) bands (ev): -41.9593 -41.9593 -18.6603 -18.6603 -18.0082 -18.0082 -18.0055 -18.0055 -6.5522 -6.5522 -6.5506 -6.5506 -5.5329 -5.5329 -5.5201 -5.5201 -5.5161 -5.5161 7.0069 7.0069 9.9925 9.9925 10.2130 10.2130 11.7401 11.7401 12.4874 12.4874 12.8988 12.8988 13.0219 13.0219 13.3032 13.3032 13.3668 13.3668 13.4753 13.4753 13.7033 13.7033 13.7914 13.7914 14.6575 14.6575 14.7693 14.7693 15.8997 15.8997 16.2945 16.2945 16.5983 16.5983 16.7335 16.7335 16.9286 16.9286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4600 PWs) bands (ev): -41.9594 -41.9594 -18.6599 -18.6599 -18.0084 -18.0084 -18.0043 -18.0043 -6.5529 -6.5529 -6.5500 -6.5500 -5.5329 -5.5329 -5.5215 -5.5215 -5.5150 -5.5150 6.6689 6.6689 9.6226 9.6226 10.8030 10.8030 11.7832 11.7832 12.5540 12.5540 12.9437 12.9437 13.0105 13.0105 13.2637 13.2637 13.4089 13.4089 13.5234 13.5234 13.5991 13.5991 13.7998 13.7998 14.7353 14.7353 15.0475 15.0475 16.0775 16.0775 16.3589 16.3589 16.6004 16.6004 17.1445 17.1445 17.4184 17.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4592 PWs) bands (ev): -41.9594 -41.9594 -18.6597 -18.6597 -18.0091 -18.0091 -18.0033 -18.0033 -6.5528 -6.5528 -6.5494 -6.5494 -5.5327 -5.5327 -5.5226 -5.5226 -5.5128 -5.5128 6.6087 6.6087 9.1061 9.1061 11.2556 11.2556 11.6934 11.6934 12.7201 12.7201 12.9377 12.9377 13.0441 13.0441 13.2388 13.2388 13.3889 13.3889 13.4703 13.4703 13.5882 13.5882 13.7048 13.7048 14.9638 14.9638 15.2101 15.2101 16.3532 16.3532 16.4919 16.4919 16.5535 16.5535 17.7846 17.7846 18.2521 18.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4600 PWs) bands (ev): -41.9594 -41.9594 -18.6599 -18.6599 -18.0084 -18.0084 -18.0043 -18.0043 -6.5529 -6.5529 -6.5500 -6.5500 -5.5329 -5.5329 -5.5215 -5.5215 -5.5150 -5.5150 6.6689 6.6689 9.6226 9.6226 10.8030 10.8030 11.7832 11.7832 12.5540 12.5540 12.9437 12.9437 13.0105 13.0105 13.2637 13.2637 13.4089 13.4089 13.5234 13.5234 13.5991 13.5991 13.7998 13.7998 14.7353 14.7353 15.0475 15.0475 16.0775 16.0775 16.3589 16.3589 16.6004 16.6004 17.1445 17.1445 17.4184 17.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4588 PWs) bands (ev): -41.9593 -41.9593 -18.6601 -18.6601 -18.0086 -18.0086 -18.0047 -18.0047 -6.5540 -6.5540 -6.5500 -6.5500 -5.5348 -5.5348 -5.5210 -5.5210 -5.5151 -5.5151 6.8447 6.8447 9.6524 9.6524 10.9804 10.9804 11.8734 11.8734 12.5449 12.5449 12.8746 12.8746 12.9188 12.9188 13.2456 13.2456 13.3425 13.3425 13.5140 13.5140 13.7335 13.7335 13.8877 13.8877 14.5904 14.5904 14.7515 14.7515 15.5602 15.5602 16.2784 16.2784 16.5571 16.5571 16.7880 16.7880 17.0966 17.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4602 PWs) bands (ev): -41.9593 -41.9593 -18.6602 -18.6602 -18.0090 -18.0090 -18.0044 -18.0044 -6.5547 -6.5547 -6.5498 -6.5498 -5.5358 -5.5358 -5.5219 -5.5219 -5.5138 -5.5138 6.9656 6.9656 9.4607 9.4607 11.1396 11.1396 12.2377 12.2377 12.3697 12.3697 12.8559 12.8559 12.8938 12.8938 13.2108 13.2108 13.2526 13.2526 13.6530 13.6530 13.7079 13.7079 13.9195 13.9195 14.6026 14.6026 14.6687 14.6687 15.2537 15.2537 16.2018 16.2018 16.6170 16.6170 16.6370 16.6370 17.0445 17.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4584 PWs) bands (ev): -41.9593 -41.9593 -18.6601 -18.6601 -18.0086 -18.0086 -18.0047 -18.0047 -6.5528 -6.5528 -6.5501 -6.5501 -5.5330 -5.5330 -5.5213 -5.5213 -5.5149 -5.5149 6.8704 6.8704 9.6127 9.6127 10.5701 10.5701 11.9906 11.9906 12.4416 12.4416 12.8576 12.8576 13.0922 13.0922 13.3192 13.3192 13.3837 13.3837 13.4963 13.4963 13.6087 13.6087 13.7952 13.7952 14.7439 14.7439 14.9548 14.9548 15.6855 15.6855 16.4813 16.4813 16.6331 16.6331 17.0659 17.0659 17.0833 17.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4600 PWs) bands (ev): -41.9594 -41.9594 -18.6599 -18.6599 -18.0084 -18.0084 -18.0043 -18.0043 -6.5529 -6.5529 -6.5500 -6.5500 -5.5329 -5.5329 -5.5215 -5.5215 -5.5150 -5.5150 6.6689 6.6689 9.6226 9.6226 10.8030 10.8030 11.7832 11.7832 12.5540 12.5540 12.9437 12.9437 13.0105 13.0105 13.2637 13.2637 13.4089 13.4089 13.5234 13.5234 13.5991 13.5991 13.7998 13.7998 14.7353 14.7353 15.0475 15.0475 16.0775 16.0775 16.3589 16.3589 16.6004 16.6004 17.1445 17.1445 17.4184 17.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4598 PWs) bands (ev): -41.9594 -41.9594 -18.6598 -18.6598 -18.0082 -18.0082 -18.0043 -18.0043 -6.5527 -6.5527 -6.5502 -6.5502 -5.5322 -5.5322 -5.5223 -5.5223 -5.5150 -5.5150 6.5684 6.5684 9.9157 9.9157 10.5419 10.5419 11.7293 11.7293 12.5097 12.5097 12.9225 12.9225 13.1957 13.1957 13.2558 13.2558 13.3056 13.3056 13.5376 13.5376 13.6781 13.6781 13.7356 13.7356 14.6384 14.6384 15.3123 15.3123 16.2030 16.2030 16.3081 16.3081 16.7696 16.7696 17.0060 17.0060 17.8700 17.8700 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4595 PWs) bands (ev): -41.9593 -41.9593 -18.6603 -18.6603 -18.0082 -18.0082 -18.0055 -18.0055 -6.5522 -6.5522 -6.5506 -6.5506 -5.5329 -5.5329 -5.5201 -5.5201 -5.5161 -5.5161 7.0069 7.0069 9.9925 9.9925 10.2130 10.2130 11.7401 11.7401 12.4874 12.4874 12.8988 12.8988 13.0219 13.0219 13.3032 13.3032 13.3668 13.3668 13.4753 13.4753 13.7033 13.7033 13.7914 13.7914 14.6575 14.6575 14.7693 14.7693 15.8997 15.8997 16.2945 16.2945 16.5983 16.5983 16.7335 16.7335 16.9286 16.9286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.4203 ev ! total energy = -479.55859050 Ry Harris-Foulkes estimate = -479.55859050 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.95340346 Ry hartree contribution = 92.06588834 Ry xc contribution = -146.26034345 Ry ewald contribution = -338.41061097 Ry smearing contrib. (-TS) = -0.00012096 Ry convergence has been achieved in 11 iterations Writing output data file TiNi2Sn.save init_run : 1.70s CPU 1.79s WALL ( 1 calls) electrons : 69.44s CPU 70.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.51s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 59.98s CPU 60.88s WALL ( 11 calls) sum_band : 8.76s CPU 8.89s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.69s CPU 0.70s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 1012 calls) cegterg : 57.38s CPU 58.21s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.56s WALL ( 484 calls) addusdens : 0.26s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 38.55s CPU 39.32s WALL ( 2077 calls) s_psi : 1.76s CPU 1.75s WALL ( 2077 calls) g_psi : 0.07s CPU 0.08s WALL ( 1549 calls) cdiaghg : 13.39s CPU 13.05s WALL ( 2033 calls) cegterg:over : 1.72s CPU 1.75s WALL ( 1549 calls) cegterg:upda : 1.19s CPU 1.47s WALL ( 1549 calls) cegterg:last : 0.54s CPU 0.63s WALL ( 530 calls) cdiaghg:chol : 0.81s CPU 0.76s WALL ( 2033 calls) cdiaghg:inve : 0.45s CPU 0.47s WALL ( 2033 calls) cdiaghg:para : 0.76s CPU 0.80s WALL ( 4066 calls) Called by h_psi: h_psi:vloc : 33.87s CPU 34.55s WALL ( 2077 calls) h_psi:vnl : 4.58s CPU 4.66s WALL ( 2077 calls) add_vuspsi : 2.36s CPU 2.40s WALL ( 2077 calls) General routines calbec : 2.91s CPU 2.88s WALL ( 2561 calls) fft : 0.04s CPU 0.05s WALL ( 224 calls) fftw : 37.46s CPU 38.37s WALL ( 366908 calls) Parallel routines fft_scatter : 13.00s CPU 13.17s WALL ( 367132 calls) PWSCF : 1m15.03s CPU 1m18.61s WALL This run was terminated on: 20:56:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=