Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:20 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 1007 1007 158 Max 42 42 12 1011 1011 162 Sum 1453 1453 421 36325 36325 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1083 a.u. unit-cell volume = 376.9409 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 8.108293 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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. # 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 Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 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: 36325 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 264, 50) NL pseudopotentials 0.27 Mb ( 132, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.00 Mb ( 303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 264, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 41.88590, renormalised to 42.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 3.6 total cpu time spent up to now is 17.2 secs total energy = -400.74215890 Ry Harris-Foulkes estimate = -400.91215953 Ry estimated scf accuracy < 0.25271946 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 4.9 total cpu time spent up to now is 25.4 secs total energy = -400.25612609 Ry Harris-Foulkes estimate = -401.12700511 Ry estimated scf accuracy < 5.76266465 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 32.2 secs total energy = -400.75595762 Ry Harris-Foulkes estimate = -400.94364069 Ry estimated scf accuracy < 1.12704348 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.3 total cpu time spent up to now is 37.5 secs total energy = -400.84623255 Ry Harris-Foulkes estimate = -400.86382290 Ry estimated scf accuracy < 0.05154299 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 3.5 total cpu time spent up to now is 42.7 secs total energy = -400.85271971 Ry Harris-Foulkes estimate = -400.85466287 Ry estimated scf accuracy < 0.01178536 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 4.8 total cpu time spent up to now is 48.2 secs total energy = -400.85430483 Ry Harris-Foulkes estimate = -400.85437840 Ry estimated scf accuracy < 0.00037099 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 4.9 total cpu time spent up to now is 55.0 secs total energy = -400.85449040 Ry Harris-Foulkes estimate = -400.85452037 Ry estimated scf accuracy < 0.00009728 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 59.9 secs total energy = -400.85450280 Ry Harris-Foulkes estimate = -400.85450444 Ry estimated scf accuracy < 0.00001097 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 65.0 secs total energy = -400.85450447 Ry Harris-Foulkes estimate = -400.85450448 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 4.8 total cpu time spent up to now is 72.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -41.5540 -41.5540 -18.2609 -18.2609 -17.6074 -17.6074 -17.6074 -17.6074 -6.2938 -6.2938 -6.2937 -6.2937 -5.2816 -5.2816 -5.2627 -5.2627 -5.2627 -5.2627 4.7518 4.7518 12.1637 12.1637 12.3377 12.3377 12.3377 12.3377 12.7302 12.7302 12.7302 12.7302 14.2288 14.2288 14.2288 14.2288 14.2450 14.2450 15.5905 15.5905 15.5905 15.5905 15.6416 15.6416 15.6602 15.6602 15.6602 15.6602 17.2655 17.2655 17.2655 17.2655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7036 0.7036 0.7036 0.7036 0.0528 0.0528 0.0140 0.0140 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4576 PWs) bands (ev): -41.5538 -41.5538 -18.2619 -18.2619 -17.6092 -17.6092 -17.6078 -17.6078 -6.2925 -6.2925 -6.2919 -6.2919 -5.2801 -5.2801 -5.2617 -5.2617 -5.2595 -5.2595 5.0018 5.0018 11.8971 11.8971 12.1120 12.1120 12.1806 12.1806 12.9906 12.9906 13.0014 13.0014 14.1128 14.1128 14.1453 14.1453 14.1535 14.1535 15.0670 15.0670 15.2222 15.2222 15.2329 15.2329 15.9901 15.9901 16.0007 16.0007 17.1516 17.1516 17.1545 17.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4567 PWs) bands (ev): -41.5535 -41.5535 -18.2639 -18.2639 -17.6131 -17.6131 -17.6087 -17.6087 -6.2897 -6.2897 -6.2877 -6.2877 -5.2769 -5.2769 -5.2594 -5.2594 -5.2522 -5.2522 5.6995 5.6995 10.8505 10.8505 11.9351 11.9351 12.0427 12.0427 13.3849 13.3849 13.3956 13.3956 13.6813 13.6813 13.9886 13.9886 14.0055 14.0055 14.6993 14.6993 14.8520 14.8520 14.8522 14.8522 16.1878 16.1878 16.1920 16.1920 17.0736 17.0736 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4536 PWs) bands (ev): -41.5533 -41.5533 -18.2656 -18.2656 -17.6162 -17.6162 -17.6095 -17.6095 -6.2875 -6.2875 -6.2843 -6.2843 -5.2744 -5.2744 -5.2574 -5.2574 -5.2464 -5.2464 6.5767 6.5767 9.5629 9.5629 11.8720 11.8720 11.9945 11.9945 13.5743 13.5743 13.6293 13.6293 13.6471 13.6471 13.9287 13.9287 13.9785 13.9785 14.5107 14.5107 14.5842 14.5842 14.6134 14.6134 16.2131 16.2131 16.2173 16.2173 17.1854 17.1854 17.1862 17.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4576 PWs) bands (ev): -41.5538 -41.5538 -18.2619 -18.2619 -17.6092 -17.6092 -17.6078 -17.6078 -6.2925 -6.2925 -6.2919 -6.2919 -5.2801 -5.2801 -5.2617 -5.2617 -5.2595 -5.2595 5.0018 5.0018 11.8971 11.8971 12.1120 12.1120 12.1806 12.1806 12.9906 12.9906 13.0014 13.0014 14.1128 14.1128 14.1453 14.1453 14.1535 14.1535 15.0670 15.0670 15.2222 15.2222 15.2329 15.2329 15.9901 15.9901 16.0007 16.0007 17.1516 17.1516 17.1545 17.1545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4553 PWs) bands (ev): -41.5538 -41.5538 -18.2621 -18.2621 -17.6096 -17.6096 -17.6080 -17.6080 -6.2931 -6.2931 -6.2906 -6.2906 -5.2799 -5.2799 -5.2608 -5.2608 -5.2593 -5.2593 5.0825 5.0825 11.5293 11.5293 12.3276 12.3276 12.4426 12.4426 12.8545 12.8545 13.0652 13.0652 13.8246 13.8246 14.2553 14.2553 14.2672 14.2672 15.1084 15.1084 15.1724 15.1724 15.2253 15.2253 15.6531 15.6531 16.1294 16.1294 17.0391 17.0391 17.1108 17.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4562 PWs) bands (ev): -41.5535 -41.5535 -18.2637 -18.2637 -17.6124 -17.6124 -17.6089 -17.6089 -6.2912 -6.2912 -6.2875 -6.2875 -5.2777 -5.2777 -5.2589 -5.2589 -5.2544 -5.2544 5.6230 5.6230 10.9449 10.9449 12.1051 12.1051 12.3357 12.3357 13.1731 13.1731 13.3281 13.3281 13.4665 13.4665 14.1211 14.1211 14.2222 14.2222 14.6961 14.6961 14.8088 14.8088 15.0201 15.0201 15.7956 15.7956 16.3509 16.3509 16.8702 16.8702 16.9751 16.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4566 PWs) bands (ev): -41.5533 -41.5533 -18.2654 -18.2654 -17.6153 -17.6153 -17.6100 -17.6100 -6.2883 -6.2883 -6.2850 -6.2850 -5.2748 -5.2748 -5.2572 -5.2572 -5.2489 -5.2489 6.4486 6.4486 10.0295 10.0295 11.6567 11.6567 12.1746 12.1746 13.3449 13.3449 13.4660 13.4660 13.6584 13.6584 14.0055 14.0055 14.1644 14.1644 14.4511 14.4511 14.5282 14.5282 14.8538 14.8538 16.0107 16.0107 16.2751 16.2751 16.9564 16.9564 17.0354 17.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4546 PWs) bands (ev): -41.5532 -41.5532 -18.2660 -18.2660 -17.6162 -17.6162 -17.6104 -17.6104 -6.2871 -6.2871 -6.2843 -6.2843 -5.2736 -5.2736 -5.2568 -5.2568 -5.2471 -5.2471 6.8451 6.8451 9.5585 9.5585 11.5936 11.5936 12.0159 12.0159 13.3363 13.3363 13.5814 13.5814 13.7255 13.7255 14.0436 14.0436 14.1969 14.1969 14.4139 14.4139 14.4914 14.4914 14.6539 14.6539 16.0795 16.0795 16.2319 16.2319 17.0096 17.0096 17.1629 17.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4564 PWs) bands (ev): -41.5533 -41.5533 -18.2649 -18.2649 -17.6145 -17.6145 -17.6098 -17.6098 -6.2888 -6.2888 -6.2858 -6.2858 -5.2752 -5.2752 -5.2581 -5.2581 -5.2500 -5.2500 6.1675 6.1675 10.4262 10.4262 11.8089 11.8089 11.9377 11.9377 13.2198 13.2198 13.6399 13.6399 13.6801 13.6801 13.7909 13.7909 14.2824 14.2824 14.4238 14.4238 14.7210 14.7210 14.7908 14.7908 15.8907 15.8907 16.4966 16.4966 16.9912 16.9912 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4573 PWs) bands (ev): -41.5536 -41.5536 -18.2631 -18.2631 -17.6114 -17.6114 -17.6086 -17.6086 -6.2913 -6.2913 -6.2890 -6.2890 -5.2782 -5.2782 -5.2602 -5.2602 -5.2555 -5.2555 5.3991 5.3991 11.3425 11.3425 11.9157 11.9157 12.3191 12.3191 13.0182 13.0182 13.3524 13.3524 13.7420 13.7420 13.9253 13.9253 14.2851 14.2851 14.8286 14.8286 14.9072 14.9072 15.0099 15.0099 15.7649 15.7649 16.5022 16.5022 16.9245 16.9245 17.0898 17.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4567 PWs) bands (ev): -41.5535 -41.5535 -18.2639 -18.2639 -17.6131 -17.6131 -17.6087 -17.6087 -6.2897 -6.2897 -6.2877 -6.2877 -5.2769 -5.2769 -5.2594 -5.2594 -5.2522 -5.2522 5.6995 5.6995 10.8505 10.8505 11.9351 11.9351 12.0427 12.0427 13.3849 13.3849 13.3956 13.3956 13.6813 13.6813 13.9886 13.9886 14.0055 14.0055 14.6993 14.6993 14.8520 14.8520 14.8522 14.8522 16.1878 16.1878 16.1920 16.1920 17.0736 17.0736 17.0860 17.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4562 PWs) bands (ev): -41.5535 -41.5535 -18.2637 -18.2637 -17.6124 -17.6124 -17.6089 -17.6089 -6.2912 -6.2912 -6.2875 -6.2875 -5.2777 -5.2777 -5.2589 -5.2589 -5.2544 -5.2544 5.6230 5.6230 10.9449 10.9449 12.1051 12.1051 12.3357 12.3357 13.1731 13.1731 13.3281 13.3281 13.4665 13.4665 14.1211 14.1211 14.2222 14.2222 14.6961 14.6961 14.8088 14.8088 15.0201 15.0201 15.7956 15.7956 16.3509 16.3509 16.8702 16.8702 16.9751 16.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4568 PWs) bands (ev): -41.5534 -41.5534 -18.2644 -18.2644 -17.6137 -17.6137 -17.6093 -17.6093 -6.2918 -6.2918 -6.2859 -6.2859 -5.2778 -5.2778 -5.2558 -5.2558 -5.2551 -5.2551 5.9661 5.9661 10.4996 10.4996 12.5761 12.5761 12.7209 12.7209 12.9384 12.9384 13.1780 13.1780 13.2349 13.2349 14.2734 14.2734 14.2851 14.2851 14.5933 14.5933 14.6451 14.6451 15.0394 15.0394 15.6371 15.6371 16.2422 16.2422 16.4786 16.4786 16.7152 16.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0717 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4548 PWs) bands (ev): -41.5532 -41.5532 -18.2656 -18.2656 -17.6153 -17.6153 -17.6104 -17.6104 -6.2901 -6.2901 -6.2849 -6.2849 -5.2762 -5.2762 -5.2560 -5.2560 -5.2513 -5.2513 6.5941 6.5941 10.1293 10.1293 11.8584 11.8584 12.6138 12.6138 13.0165 13.0165 13.4042 13.4042 13.4280 13.4280 14.0719 14.0719 14.1802 14.1802 14.4945 14.4945 14.5413 14.5413 15.0388 15.0388 15.7623 15.7623 16.1769 16.1769 16.4085 16.4085 16.6635 16.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4540 PWs) bands (ev): -41.5531 -41.5531 -18.2663 -18.2663 -17.6157 -17.6157 -17.6116 -17.6116 -6.2874 -6.2874 -6.2850 -6.2850 -5.2738 -5.2738 -5.2560 -5.2560 -5.2495 -5.2495 7.0683 7.0683 10.0604 10.0604 10.9839 10.9839 12.3510 12.3510 12.9725 12.9725 13.4947 13.4947 13.7972 13.7972 14.1022 14.1022 14.2411 14.2411 14.3592 14.3592 14.5131 14.5131 14.8159 14.8159 15.9946 15.9946 16.0476 16.0476 16.5343 16.5343 17.0760 17.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4532 PWs) bands (ev): -41.5531 -41.5531 -18.2660 -18.2660 -17.6153 -17.6153 -17.6114 -17.6114 -6.2872 -6.2872 -6.2851 -6.2851 -5.2733 -5.2733 -5.2566 -5.2566 -5.2492 -5.2492 6.8080 6.8080 10.2858 10.2858 10.9985 10.9985 12.0531 12.0531 13.0544 13.0544 13.5519 13.5519 14.0085 14.0085 14.0381 14.0381 14.0879 14.0879 14.4752 14.4752 14.5558 14.5558 14.6607 14.6607 15.8960 15.8960 16.3452 16.3452 16.8135 16.8135 17.1127 17.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4564 PWs) bands (ev): -41.5533 -41.5533 -18.2649 -18.2649 -17.6145 -17.6145 -17.6097 -17.6097 -6.2888 -6.2888 -6.2858 -6.2858 -5.2752 -5.2752 -5.2581 -5.2581 -5.2500 -5.2500 6.1675 6.1675 10.4262 10.4262 11.8089 11.8089 11.9377 11.9377 13.2198 13.2198 13.6399 13.6399 13.6801 13.6801 13.7909 13.7909 14.2824 14.2824 14.4238 14.4238 14.7210 14.7210 14.7908 14.7908 15.8907 15.8907 16.4966 16.4966 16.9912 16.9912 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4536 PWs) bands (ev): -41.5533 -41.5533 -18.2656 -18.2656 -17.6162 -17.6162 -17.6095 -17.6095 -6.2875 -6.2875 -6.2843 -6.2843 -5.2744 -5.2744 -5.2574 -5.2574 -5.2464 -5.2464 6.5767 6.5767 9.5630 9.5630 11.8720 11.8720 11.9945 11.9945 13.5743 13.5743 13.6293 13.6293 13.6471 13.6471 13.9287 13.9287 13.9785 13.9785 14.5107 14.5107 14.5842 14.5842 14.6134 14.6134 16.2131 16.2131 16.2173 16.2173 17.1854 17.1854 17.1862 17.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4566 PWs) bands (ev): -41.5533 -41.5533 -18.2654 -18.2654 -17.6153 -17.6153 -17.6100 -17.6100 -6.2883 -6.2883 -6.2850 -6.2850 -5.2748 -5.2748 -5.2572 -5.2572 -5.2489 -5.2489 6.4486 6.4486 10.0295 10.0295 11.6567 11.6567 12.1746 12.1746 13.3449 13.3449 13.4660 13.4660 13.6584 13.6584 14.0055 14.0055 14.1644 14.1644 14.4511 14.4511 14.5282 14.5282 14.8538 14.8538 16.0107 16.0107 16.2751 16.2751 16.9564 16.9564 17.0354 17.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4548 PWs) bands (ev): -41.5532 -41.5532 -18.2656 -18.2656 -17.6153 -17.6153 -17.6104 -17.6104 -6.2901 -6.2901 -6.2849 -6.2849 -5.2762 -5.2762 -5.2560 -5.2560 -5.2513 -5.2513 6.5941 6.5941 10.1293 10.1293 11.8584 11.8584 12.6138 12.6138 13.0165 13.0165 13.4042 13.4042 13.4280 13.4280 14.0719 14.0719 14.1802 14.1802 14.4945 14.4945 14.5413 14.5413 15.0388 15.0388 15.7623 15.7623 16.1769 16.1769 16.4085 16.4085 16.6635 16.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4544 PWs) bands (ev): -41.5531 -41.5531 -18.2660 -18.2660 -17.6162 -17.6162 -17.6104 -17.6104 -6.2908 -6.2908 -6.2846 -6.2846 -5.2773 -5.2773 -5.2569 -5.2569 -5.2497 -5.2497 6.9242 6.9242 9.8557 9.8557 12.3494 12.3494 12.8289 12.8289 12.8697 12.8697 13.0295 13.0295 13.5059 13.5059 13.9664 13.9664 13.9847 13.9847 14.6233 14.6233 14.6776 14.6776 15.0919 15.0919 15.6251 15.6251 16.0025 16.0025 16.1944 16.1944 16.3236 16.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4550 PWs) bands (ev): -41.5530 -41.5530 -18.2663 -18.2663 -17.6162 -17.6162 -17.6111 -17.6111 -6.2896 -6.2896 -6.2848 -6.2848 -5.2759 -5.2759 -5.2568 -5.2568 -5.2493 -5.2493 7.1389 7.1389 9.9103 9.9103 11.5927 11.5927 12.7190 12.7190 12.7790 12.7790 13.4632 13.4632 13.5220 13.5220 13.9751 13.9751 14.0204 14.0204 14.5720 14.5720 14.6134 14.6134 15.0155 15.0155 15.7859 15.7859 15.9542 15.9542 16.2532 16.2532 16.5595 16.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4540 PWs) bands (ev): -41.5531 -41.5531 -18.2663 -18.2663 -17.6157 -17.6157 -17.6116 -17.6116 -6.2874 -6.2874 -6.2850 -6.2850 -5.2738 -5.2738 -5.2560 -5.2560 -5.2495 -5.2495 7.0683 7.0683 10.0604 10.0604 10.9839 10.9839 12.3510 12.3510 12.9725 12.9725 13.4947 13.4947 13.7972 13.7972 14.1022 14.1022 14.2411 14.2411 14.3592 14.3592 14.5131 14.5131 14.8159 14.8159 15.9946 15.9946 16.0476 16.0476 16.5343 16.5343 17.0760 17.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4546 PWs) bands (ev): -41.5532 -41.5532 -18.2660 -18.2660 -17.6162 -17.6162 -17.6104 -17.6104 -6.2871 -6.2871 -6.2843 -6.2843 -5.2736 -5.2736 -5.2568 -5.2568 -5.2471 -5.2471 6.8451 6.8451 9.5585 9.5585 11.5936 11.5936 12.0160 12.0160 13.3363 13.3363 13.5814 13.5814 13.7255 13.7255 14.0436 14.0436 14.1969 14.1969 14.4139 14.4139 14.4914 14.4914 14.6539 14.6539 16.0795 16.0795 16.2319 16.2319 17.0096 17.0096 17.1629 17.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4562 PWs) bands (ev): -41.5535 -41.5535 -18.2637 -18.2637 -17.6124 -17.6124 -17.6089 -17.6089 -6.2912 -6.2912 -6.2875 -6.2875 -5.2777 -5.2777 -5.2589 -5.2589 -5.2544 -5.2544 5.6230 5.6230 10.9449 10.9449 12.1051 12.1051 12.3357 12.3357 13.1731 13.1731 13.3281 13.3281 13.4665 13.4665 14.1211 14.1211 14.2222 14.2222 14.6961 14.6961 14.8088 14.8088 15.0201 15.0201 15.7956 15.7956 16.3509 16.3509 16.8702 16.8702 16.9751 16.9751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4573 PWs) bands (ev): -41.5536 -41.5536 -18.2631 -18.2631 -17.6114 -17.6114 -17.6086 -17.6086 -6.2913 -6.2913 -6.2890 -6.2890 -5.2782 -5.2782 -5.2602 -5.2602 -5.2555 -5.2555 5.3991 5.3991 11.3425 11.3425 11.9157 11.9157 12.3191 12.3191 13.0182 13.0182 13.3524 13.3524 13.7420 13.7420 13.9253 13.9253 14.2851 14.2851 14.8286 14.8286 14.9072 14.9072 15.0099 15.0099 15.7649 15.7649 16.5022 16.5022 16.9245 16.9245 17.0898 17.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4552 PWs) bands (ev): -41.5533 -41.5533 -18.2650 -18.2650 -17.6143 -17.6143 -17.6101 -17.6101 -6.2897 -6.2897 -6.2855 -6.2855 -5.2758 -5.2758 -5.2570 -5.2570 -5.2516 -5.2516 6.2242 6.2242 10.4690 10.4690 11.8724 11.8724 12.1382 12.1382 13.1562 13.1562 13.4589 13.4589 13.5948 13.5948 13.9168 13.9168 14.3766 14.3766 14.4189 14.4189 14.6154 14.6154 14.9323 14.9323 15.7867 15.7867 16.5058 16.5058 16.6361 16.6361 16.9053 16.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4544 PWs) bands (ev): -41.5531 -41.5531 -18.2661 -18.2661 -17.6155 -17.6155 -17.6113 -17.6113 -6.2874 -6.2874 -6.2850 -6.2850 -5.2737 -5.2737 -5.2561 -5.2561 -5.2494 -5.2494 6.8962 6.8962 10.0387 10.0387 11.2068 11.2068 12.1252 12.1252 13.1160 13.1160 13.5930 13.5930 13.6944 13.6944 14.0428 14.0428 14.3104 14.3104 14.3942 14.3942 14.4586 14.4586 14.8041 14.8041 15.9411 15.9411 16.1849 16.1849 16.8711 16.8711 16.9318 16.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4566 PWs) bands (ev): -41.5533 -41.5533 -18.2654 -18.2654 -17.6153 -17.6153 -17.6100 -17.6100 -6.2883 -6.2883 -6.2850 -6.2850 -5.2748 -5.2748 -5.2572 -5.2572 -5.2489 -5.2489 6.4486 6.4486 10.0295 10.0295 11.6568 11.6568 12.1746 12.1746 13.3449 13.3449 13.4660 13.4660 13.6584 13.6584 14.0055 14.0055 14.1644 14.1644 14.4511 14.4511 14.5282 14.5282 14.8538 14.8538 16.0107 16.0107 16.2751 16.2751 16.9564 16.9564 17.0354 17.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4564 PWs) bands (ev): -41.5533 -41.5533 -18.2649 -18.2649 -17.6145 -17.6145 -17.6097 -17.6097 -6.2888 -6.2888 -6.2858 -6.2858 -5.2752 -5.2752 -5.2581 -5.2581 -5.2500 -5.2500 6.1675 6.1675 10.4262 10.4262 11.8089 11.8089 11.9377 11.9377 13.2198 13.2198 13.6399 13.6399 13.6801 13.6801 13.7909 13.7909 14.2824 14.2824 14.4238 14.4238 14.7210 14.7210 14.7908 14.7908 15.8907 15.8907 16.4966 16.4966 16.9912 16.9912 17.0294 17.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4552 PWs) bands (ev): -41.5533 -41.5533 -18.2650 -18.2650 -17.6143 -17.6143 -17.6101 -17.6101 -6.2897 -6.2897 -6.2855 -6.2855 -5.2758 -5.2758 -5.2570 -5.2570 -5.2516 -5.2516 6.2242 6.2242 10.4690 10.4690 11.8724 11.8724 12.1382 12.1382 13.1562 13.1562 13.4589 13.4589 13.5948 13.5948 13.9168 13.9168 14.3766 14.3766 14.4189 14.4189 14.6154 14.6154 14.9323 14.9323 15.7867 15.7867 16.5058 16.5058 16.6361 16.6361 16.9053 16.9053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4548 PWs) bands (ev): -41.5532 -41.5532 -18.2656 -18.2656 -17.6153 -17.6153 -17.6104 -17.6104 -6.2901 -6.2901 -6.2849 -6.2849 -5.2762 -5.2762 -5.2560 -5.2560 -5.2513 -5.2513 6.5941 6.5941 10.1293 10.1293 11.8584 11.8584 12.6138 12.6138 13.0165 13.0165 13.4042 13.4042 13.4280 13.4280 14.0719 14.0719 14.1802 14.1802 14.4945 14.4945 14.5413 14.5413 15.0388 15.0388 15.7623 15.7623 16.1769 16.1769 16.4085 16.4085 16.6635 16.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4549 PWs) bands (ev): -41.5531 -41.5531 -18.2662 -18.2662 -17.6157 -17.6157 -17.6115 -17.6115 -6.2888 -6.2888 -6.2849 -6.2849 -5.2751 -5.2751 -5.2559 -5.2559 -5.2502 -5.2502 7.0427 7.0427 10.0615 10.0615 11.4371 11.4371 12.2469 12.2469 13.0977 13.0977 13.5098 13.5098 13.5401 13.5401 13.9734 13.9734 14.1619 14.1619 14.4363 14.4363 14.6256 14.6256 14.9636 14.9636 15.8299 15.8299 16.0195 16.0195 16.4345 16.4345 16.6972 16.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4557 PWs) bands (ev): -41.5530 -41.5530 -18.2664 -18.2664 -17.6153 -17.6153 -17.6124 -17.6124 -6.2869 -6.2869 -6.2856 -6.2856 -5.2736 -5.2736 -5.2553 -5.2553 -5.2504 -5.2504 7.1828 7.1828 10.4424 10.4424 10.6594 10.6594 12.1016 12.1016 13.0277 13.0277 13.5433 13.5433 13.6997 13.6997 14.0624 14.0624 14.2591 14.2591 14.3525 14.3525 14.6101 14.6101 14.8277 14.8277 15.9388 15.9388 15.9910 15.9910 16.6200 16.6200 16.9730 16.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4544 PWs) bands (ev): -41.5531 -41.5531 -18.2661 -18.2661 -17.6156 -17.6156 -17.6113 -17.6113 -6.2874 -6.2874 -6.2850 -6.2850 -5.2737 -5.2737 -5.2561 -5.2561 -5.2494 -5.2494 6.8962 6.8962 10.0388 10.0388 11.2068 11.2068 12.1252 12.1252 13.1160 13.1160 13.5930 13.5930 13.6944 13.6944 14.0428 14.0428 14.3104 14.3104 14.3942 14.3942 14.4586 14.4586 14.8041 14.8041 15.9411 15.9411 16.1849 16.1849 16.8711 16.8711 16.9318 16.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4546 PWs) bands (ev): -41.5532 -41.5532 -18.2660 -18.2660 -17.6162 -17.6162 -17.6104 -17.6104 -6.2871 -6.2871 -6.2843 -6.2843 -5.2736 -5.2736 -5.2568 -5.2568 -5.2471 -5.2471 6.8451 6.8451 9.5585 9.5585 11.5936 11.5936 12.0159 12.0159 13.3363 13.3363 13.5814 13.5814 13.7255 13.7255 14.0436 14.0436 14.1969 14.1969 14.4139 14.4139 14.4914 14.4914 14.6539 14.6539 16.0795 16.0795 16.2319 16.2319 17.0096 17.0096 17.1629 17.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4544 PWs) bands (ev): -41.5531 -41.5531 -18.2661 -18.2661 -17.6156 -17.6156 -17.6113 -17.6113 -6.2874 -6.2874 -6.2850 -6.2850 -5.2737 -5.2737 -5.2561 -5.2561 -5.2494 -5.2494 6.8962 6.8962 10.0388 10.0388 11.2067 11.2067 12.1252 12.1252 13.1160 13.1160 13.5930 13.5930 13.6944 13.6944 14.0428 14.0428 14.3104 14.3104 14.3942 14.3942 14.4586 14.4586 14.8041 14.8041 15.9411 15.9411 16.1849 16.1849 16.8711 16.8711 16.9318 16.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4549 PWs) bands (ev): -41.5531 -41.5531 -18.2662 -18.2662 -17.6157 -17.6157 -17.6115 -17.6115 -6.2888 -6.2888 -6.2849 -6.2849 -5.2751 -5.2751 -5.2559 -5.2559 -5.2502 -5.2502 7.0427 7.0427 10.0615 10.0615 11.4371 11.4371 12.2469 12.2469 13.0977 13.0977 13.5098 13.5098 13.5401 13.5401 13.9734 13.9734 14.1619 14.1619 14.4363 14.4363 14.6256 14.6256 14.9636 14.9636 15.8299 15.8299 16.0195 16.0195 16.4345 16.4345 16.6972 16.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4550 PWs) bands (ev): -41.5530 -41.5530 -18.2663 -18.2663 -17.6162 -17.6162 -17.6111 -17.6111 -6.2896 -6.2896 -6.2848 -6.2848 -5.2759 -5.2759 -5.2568 -5.2568 -5.2493 -5.2493 7.1389 7.1389 9.9103 9.9103 11.5927 11.5927 12.7190 12.7190 12.7790 12.7790 13.4632 13.4632 13.5220 13.5220 13.9751 13.9751 14.0204 14.0204 14.5720 14.5720 14.6134 14.6134 15.0155 15.0155 15.7859 15.7859 15.9542 15.9542 16.2532 16.2532 16.5595 16.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4540 PWs) bands (ev): -41.5531 -41.5531 -18.2663 -18.2663 -17.6157 -17.6157 -17.6116 -17.6116 -6.2874 -6.2874 -6.2850 -6.2850 -5.2738 -5.2738 -5.2560 -5.2560 -5.2495 -5.2495 7.0683 7.0683 10.0604 10.0604 10.9839 10.9839 12.3510 12.3510 12.9725 12.9725 13.4947 13.4947 13.7972 13.7972 14.1022 14.1022 14.2411 14.2411 14.3592 14.3592 14.5131 14.5131 14.8159 14.8159 15.9946 15.9946 16.0476 16.0476 16.5343 16.5343 17.0760 17.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4544 PWs) bands (ev): -41.5531 -41.5531 -18.2661 -18.2661 -17.6156 -17.6156 -17.6113 -17.6113 -6.2874 -6.2874 -6.2850 -6.2850 -5.2737 -5.2737 -5.2561 -5.2561 -5.2494 -5.2494 6.8962 6.8962 10.0388 10.0388 11.2068 11.2068 12.1252 12.1252 13.1160 13.1160 13.5930 13.5930 13.6944 13.6944 14.0428 14.0428 14.3104 14.3104 14.3942 14.3942 14.4586 14.4586 14.8041 14.8041 15.9411 15.9411 16.1849 16.1849 16.8711 16.8711 16.9318 16.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4532 PWs) bands (ev): -41.5531 -41.5531 -18.2660 -18.2660 -17.6153 -17.6153 -17.6114 -17.6114 -6.2872 -6.2872 -6.2851 -6.2851 -5.2733 -5.2733 -5.2566 -5.2566 -5.2492 -5.2492 6.8080 6.8080 10.2858 10.2858 10.9985 10.9985 12.0531 12.0531 13.0544 13.0544 13.5519 13.5519 14.0085 14.0085 14.0381 14.0381 14.0879 14.0879 14.4752 14.4752 14.5558 14.5558 14.6607 14.6607 15.8960 15.8960 16.3452 16.3452 16.8135 16.8135 17.1128 17.1128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4557 PWs) bands (ev): -41.5530 -41.5530 -18.2664 -18.2664 -17.6153 -17.6153 -17.6124 -17.6124 -6.2869 -6.2869 -6.2856 -6.2856 -5.2736 -5.2736 -5.2553 -5.2553 -5.2504 -5.2504 7.1828 7.1828 10.4424 10.4424 10.6594 10.6594 12.1016 12.1016 13.0277 13.0277 13.5433 13.5433 13.6997 13.6997 14.0624 14.0624 14.2591 14.2591 14.3525 14.3525 14.6101 14.6101 14.8277 14.8277 15.9388 15.9388 15.9910 15.9910 16.6200 16.6200 16.9730 16.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6023 ev ! total energy = -400.85450464 Ry Harris-Foulkes estimate = -400.85450464 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.07627704 Ry hartree contribution = 66.95158819 Ry xc contribution = -124.32509255 Ry ewald contribution = -289.40468597 Ry smearing contrib. (-TS) = -0.00003727 Ry convergence has been achieved in 10 iterations Writing output data file TiFe2Sn.save init_run : 1.83s CPU 1.93s WALL ( 1 calls) electrons : 67.24s CPU 68.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.48s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 58.58s CPU 59.47s WALL ( 11 calls) sum_band : 8.02s CPU 8.10s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.63s CPU 0.64s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.14s WALL ( 1012 calls) cegterg : 56.16s CPU 56.78s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.52s WALL ( 484 calls) addusdens : 0.27s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 36.64s CPU 37.02s WALL ( 2581 calls) s_psi : 1.66s CPU 1.64s WALL ( 2581 calls) g_psi : 0.06s CPU 0.08s WALL ( 2053 calls) cdiaghg : 13.91s CPU 14.05s WALL ( 2493 calls) cegterg:over : 1.65s CPU 1.66s WALL ( 2053 calls) cegterg:upda : 1.53s CPU 1.55s WALL ( 2053 calls) cegterg:last : 0.60s CPU 0.61s WALL ( 552 calls) cdiaghg:chol : 0.82s CPU 0.81s WALL ( 2493 calls) cdiaghg:inve : 0.48s CPU 0.49s WALL ( 2493 calls) cdiaghg:para : 0.80s CPU 0.81s WALL ( 4986 calls) Called by h_psi: h_psi:vloc : 32.22s CPU 32.49s WALL ( 2581 calls) h_psi:vnl : 4.34s CPU 4.43s WALL ( 2581 calls) add_vuspsi : 2.13s CPU 2.25s WALL ( 2581 calls) General routines calbec : 2.66s CPU 2.75s WALL ( 3065 calls) fft : 0.05s CPU 0.05s WALL ( 211 calls) fftw : 35.33s CPU 35.78s WALL ( 343040 calls) Parallel routines fft_scatter : 12.17s CPU 12.34s WALL ( 343251 calls) PWSCF : 1m12.88s CPU 1m15.86s WALL This run was terminated on: 18:13:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=