Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:19 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 42 42 12 1087 1087 165 Max 43 43 13 1090 1090 168 Sum 1519 1519 433 39189 39189 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.3107 a.u. unit-cell volume = 405.8849 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.310733 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ru 16.00 101.07000 Ru( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 39189 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 288, 72) NL pseudopotentials 0.30 Mb ( 144, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1088) G-vector shells 0.00 Mb ( 327) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 288, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 59.99709, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 16.5 secs total energy = -759.97787698 Ry Harris-Foulkes estimate = -761.21669893 Ry estimated scf accuracy < 1.55041094 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -758.33544350 Ry Harris-Foulkes estimate = -764.03776078 Ry estimated scf accuracy < 30.16895883 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.0 secs total energy = -759.72102375 Ry Harris-Foulkes estimate = -762.67163876 Ry estimated scf accuracy < 22.80846422 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.8 total cpu time spent up to now is 50.3 secs total energy = -760.44396121 Ry Harris-Foulkes estimate = -761.03660762 Ry estimated scf accuracy < 4.09463264 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.2 total cpu time spent up to now is 59.0 secs total energy = -760.84574918 Ry Harris-Foulkes estimate = -760.91317903 Ry estimated scf accuracy < 0.64010622 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 66.7 secs total energy = -760.84956551 Ry Harris-Foulkes estimate = -760.86648423 Ry estimated scf accuracy < 0.14860289 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.4 total cpu time spent up to now is 75.3 secs total energy = -760.85700115 Ry Harris-Foulkes estimate = -760.85819683 Ry estimated scf accuracy < 0.00682594 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.2 total cpu time spent up to now is 85.4 secs total energy = -760.85821664 Ry Harris-Foulkes estimate = -760.85839182 Ry estimated scf accuracy < 0.00138394 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.3 total cpu time spent up to now is 93.2 secs total energy = -760.85829192 Ry Harris-Foulkes estimate = -760.85829691 Ry estimated scf accuracy < 0.00002817 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 3.2 total cpu time spent up to now is 104.0 secs total energy = -760.85829788 Ry Harris-Foulkes estimate = -760.85829940 Ry estimated scf accuracy < 0.00001147 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.6 total cpu time spent up to now is 112.0 secs total energy = -760.85829850 Ry Harris-Foulkes estimate = -760.85829854 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 3.1 total cpu time spent up to now is 121.8 secs total energy = -760.85829853 Ry Harris-Foulkes estimate = -760.85829859 Ry estimated scf accuracy < 0.00000067 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -61.1072 -61.1072 -60.7191 -60.7191 -53.6532 -53.6532 -30.8680 -30.8680 -30.4922 -30.4922 -29.6625 -29.6625 -29.6625 -29.6625 -29.2880 -29.2880 -29.2880 -29.2880 -26.2528 -26.2528 -23.0799 -23.0799 -23.0799 -23.0799 -3.9995 -3.9995 -3.9995 -3.9995 -2.9937 -2.9937 -2.9624 -2.9624 -2.9624 -2.9624 7.4543 7.4543 13.6267 13.6267 13.7360 13.7360 13.7360 13.7360 14.3658 14.3658 14.3658 14.3658 16.1117 16.1117 16.1117 16.1117 16.1212 16.1212 17.9067 17.9067 17.9067 17.9067 18.0038 18.0038 18.0038 18.0038 18.0162 18.0162 18.3632 18.3632 18.3632 18.3632 20.3084 20.3084 22.0845 22.0845 22.5559 22.5559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4906 PWs) bands (ev): -61.1069 -61.1069 -60.7183 -60.7183 -53.6533 -53.6533 -30.8674 -30.8674 -30.4935 -30.4935 -29.6631 -29.6631 -29.6608 -29.6608 -29.2889 -29.2889 -29.2875 -29.2875 -26.2528 -26.2528 -23.0805 -23.0805 -23.0800 -23.0800 -4.0005 -3.9999 -3.9999 -3.9980 -2.9939 -2.9939 -2.9627 -2.9625 -2.9625 -2.9598 7.6894 7.6894 13.4413 13.4413 13.6683 13.6683 13.6965 13.7482 14.5300 14.5609 14.5609 14.6016 16.0320 16.0320 16.0369 16.0464 16.0464 16.0485 17.4851 17.4851 17.6887 17.7134 17.7183 17.7183 17.9602 17.9737 17.9907 17.9907 18.3639 18.3855 18.3858 18.3858 20.5317 20.5317 21.7325 21.7325 22.1906 22.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9916 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4894 PWs) bands (ev): -61.1051 -61.1051 -60.7170 -60.7170 -53.6533 -53.6533 -30.8662 -30.8662 -30.4965 -30.4965 -29.6645 -29.6645 -29.6573 -29.6573 -29.2912 -29.2912 -29.2861 -29.2861 -26.2528 -26.2528 -23.0818 -23.0818 -23.0799 -23.0799 -4.0008 -4.0008 -4.0001 -3.9971 -2.9944 -2.9944 -2.9629 -2.9629 -2.9605 -2.9569 8.3303 8.3303 12.8283 12.8283 13.7138 13.7138 13.7406 13.7950 14.9065 14.9378 14.9378 15.0041 15.6170 15.6170 15.9387 15.9558 15.9558 15.9621 16.9711 16.9711 17.2384 17.2384 17.2597 17.2605 17.9264 17.9317 17.9635 17.9635 18.2529 18.2529 18.2547 18.2731 19.6779 19.6779 21.3513 21.3513 22.0881 22.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4910 PWs) bands (ev): -61.1061 -61.1061 -60.7184 -60.7184 -53.6533 -53.6533 -30.8653 -30.8653 -30.4989 -30.4989 -29.6657 -29.6657 -29.6546 -29.6546 -29.2932 -29.2932 -29.2851 -29.2851 -26.2529 -26.2529 -23.0828 -23.0828 -23.0799 -23.0799 -4.0015 -4.0015 -3.9987 -3.9974 -2.9947 -2.9947 -2.9631 -2.9631 -2.9574 -2.9558 9.0752 9.0752 12.0628 12.0628 13.8052 13.8052 13.8399 13.8644 15.1600 15.1600 15.2064 15.2623 15.3054 15.3054 15.9398 15.9547 15.9825 15.9825 16.7839 16.7839 16.8751 16.8866 16.9061 16.9061 17.9145 17.9159 17.9421 17.9421 18.0471 18.0471 18.0850 18.0913 18.5028 18.5028 21.6005 21.6005 21.9869 21.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4906 PWs) bands (ev): -61.1069 -61.1069 -60.7183 -60.7183 -53.6533 -53.6533 -30.8674 -30.8674 -30.4935 -30.4935 -29.6631 -29.6631 -29.6608 -29.6608 -29.2889 -29.2889 -29.2875 -29.2875 -26.2528 -26.2528 -23.0805 -23.0805 -23.0800 -23.0800 -4.0005 -3.9999 -3.9999 -3.9980 -2.9939 -2.9939 -2.9627 -2.9625 -2.9625 -2.9598 7.6894 7.6894 13.4413 13.4413 13.6683 13.6683 13.6965 13.7482 14.5300 14.5609 14.5609 14.6016 16.0320 16.0320 16.0369 16.0464 16.0464 16.0485 17.4851 17.4851 17.6887 17.7134 17.7183 17.7183 17.9602 17.9737 17.9907 17.9907 18.3639 18.3855 18.3858 18.3858 20.5317 20.5317 21.7325 21.7325 22.1906 22.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9916 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4909 PWs) bands (ev): -61.1072 -61.1072 -60.7187 -60.7187 -53.6533 -53.6533 -30.8672 -30.8672 -30.4940 -30.4940 -29.6619 -29.6619 -29.6617 -29.6617 -29.2884 -29.2884 -29.2881 -29.2881 -26.2528 -26.2528 -23.0807 -23.0807 -23.0800 -23.0800 -4.0008 -4.0008 -3.9985 -3.9985 -2.9940 -2.9940 -2.9629 -2.9629 -2.9606 -2.9606 7.7665 7.7665 13.1457 13.1457 13.8529 13.8529 13.9219 13.9219 14.4908 14.4908 14.6065 14.6065 15.8505 15.8505 16.1183 16.1183 16.1279 16.1279 17.5157 17.5157 17.5725 17.5725 17.6389 17.6389 17.8432 17.8432 18.0363 18.0363 18.3507 18.3507 18.3952 18.3952 20.4191 20.4191 21.6777 21.6777 21.7605 21.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4893 PWs) bands (ev): -61.1051 -61.1051 -60.7170 -60.7170 -53.6533 -53.6533 -30.8663 -30.8662 -30.4968 -30.4960 -29.6635 -29.6633 -29.6591 -29.6580 -29.2907 -29.2901 -29.2870 -29.2868 -26.2530 -26.2525 -23.0817 -23.0814 -23.0799 -23.0799 -4.0013 -4.0012 -3.9996 -3.9972 -2.9946 -2.9944 -2.9629 -2.9624 -2.9607 -2.9579 8.2677 8.2695 12.7526 12.7587 13.8633 13.8969 14.0043 14.0336 14.7641 14.7924 14.8308 14.8853 15.5479 15.5514 16.0000 16.0078 16.1145 16.1244 16.9982 17.0057 17.1381 17.1423 17.4454 17.4472 17.7531 17.7534 18.0039 18.0077 18.2863 18.2885 18.3434 18.3514 20.1253 20.1284 20.4725 20.5131 21.0738 21.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8652 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4903 PWs) bands (ev): -61.1054 -61.1054 -60.7178 -60.7178 -53.6533 -53.6533 -30.8654 -30.8650 -30.4998 -30.4981 -29.6652 -29.6649 -29.6565 -29.6538 -29.2933 -29.2923 -29.2857 -29.2855 -26.2533 -26.2522 -23.0829 -23.0822 -23.0801 -23.0800 -4.0020 -4.0016 -3.9994 -3.9970 -2.9953 -2.9945 -2.9631 -2.9628 -2.9584 -2.9565 8.9885 8.9952 12.3246 12.3270 13.6618 13.6910 14.0429 14.0521 15.0532 15.0874 15.1398 15.1626 15.2485 15.3332 15.8457 15.8497 16.0995 16.1301 16.6985 16.6993 16.7781 16.7814 17.2165 17.2277 17.7753 17.7757 17.9202 17.9205 18.1268 18.1290 18.1659 18.1748 18.7719 18.7867 20.4068 20.4273 20.8076 20.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4916 PWs) bands (ev): -61.1065 -61.1065 -60.7189 -60.7189 -53.6534 -53.6533 -30.8651 -30.8647 -30.5009 -30.4987 -29.6657 -29.6657 -29.6558 -29.6523 -29.2943 -29.2930 -29.2852 -29.2850 -26.2535 -26.2521 -23.0832 -23.0824 -23.0802 -23.0801 -4.0028 -4.0014 -3.9982 -3.9979 -2.9955 -2.9944 -2.9634 -2.9628 -2.9573 -2.9563 9.2969 9.3080 12.1142 12.1199 13.6362 13.6483 13.9260 13.9448 14.9955 15.0237 15.2866 15.2927 15.3535 15.3568 15.8984 15.9217 16.0140 16.0541 16.6325 16.6742 16.7784 16.7825 16.9595 16.9943 17.7659 17.7660 17.8663 17.8674 18.0990 18.1186 18.1570 18.1651 18.3627 18.3680 20.3955 20.4171 20.9061 20.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7149 0.7130 0.0016 0.0014 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 ( 4899 PWs) bands (ev): -61.1051 -61.1051 -60.7173 -60.7173 -53.6533 -53.6533 -30.8657 -30.8653 -30.4990 -30.4973 -29.6650 -29.6649 -29.6573 -29.6543 -29.2928 -29.2919 -29.2857 -29.2856 -26.2533 -26.2522 -23.0825 -23.0819 -23.0801 -23.0800 -4.0021 -4.0010 -3.9997 -3.9969 -2.9950 -2.9943 -2.9630 -2.9626 -2.9597 -2.9563 8.7462 8.7520 12.5744 12.5771 13.7126 13.7325 13.8444 13.8584 14.9499 15.0003 15.1862 15.2444 15.3478 15.3606 15.7573 15.7665 16.1379 16.1563 16.5779 16.6353 17.0622 17.0897 17.1277 17.1308 17.7515 17.7562 17.9404 17.9446 18.1705 18.1753 18.3703 18.3836 19.2280 19.2417 20.4873 20.5046 21.3223 21.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8782 0.8362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4896 PWs) bands (ev): -61.1055 -61.1055 -60.7173 -60.7173 -53.6533 -53.6533 -30.8667 -30.8666 -30.4958 -30.4950 -29.6638 -29.6636 -29.6597 -29.6582 -29.2904 -29.2900 -29.2868 -29.2868 -26.2530 -26.2525 -23.0813 -23.0811 -23.0800 -23.0800 -4.0008 -4.0006 -4.0002 -3.9972 -2.9943 -2.9941 -2.9627 -2.9623 -2.9619 -2.9581 8.0588 8.0604 13.0509 13.0642 13.6010 13.6272 13.9646 13.9803 14.6265 14.6654 14.8500 14.9043 15.7604 15.7661 15.8846 15.8946 16.1213 16.1240 17.0913 17.1368 17.2767 17.3055 17.4951 17.5087 17.8371 17.8428 17.9981 18.0055 18.2754 18.2821 18.4540 18.4686 20.5726 20.5766 20.8714 20.8828 21.7795 21.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4894 PWs) bands (ev): -61.1051 -61.1051 -60.7170 -60.7170 -53.6533 -53.6533 -30.8662 -30.8662 -30.4965 -30.4965 -29.6645 -29.6645 -29.6573 -29.6573 -29.2912 -29.2912 -29.2861 -29.2861 -26.2528 -26.2528 -23.0818 -23.0818 -23.0799 -23.0799 -4.0008 -4.0008 -4.0001 -3.9971 -2.9944 -2.9944 -2.9629 -2.9629 -2.9605 -2.9569 8.3303 8.3303 12.8283 12.8283 13.7138 13.7138 13.7406 13.7950 14.9065 14.9378 14.9378 15.0041 15.6170 15.6170 15.9387 15.9558 15.9558 15.9621 16.9711 16.9711 17.2384 17.2384 17.2597 17.2605 17.9264 17.9317 17.9635 17.9635 18.2529 18.2529 18.2547 18.2731 19.6779 19.6779 21.3513 21.3513 22.0881 22.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4893 PWs) bands (ev): -61.1051 -61.1051 -60.7170 -60.7170 -53.6533 -53.6533 -30.8663 -30.8662 -30.4968 -30.4960 -29.6635 -29.6633 -29.6591 -29.6580 -29.2907 -29.2901 -29.2870 -29.2868 -26.2530 -26.2525 -23.0817 -23.0814 -23.0799 -23.0799 -4.0013 -4.0012 -3.9996 -3.9972 -2.9946 -2.9944 -2.9629 -2.9624 -2.9607 -2.9579 8.2677 8.2695 12.7526 12.7587 13.8633 13.8969 14.0043 14.0336 14.7641 14.7924 14.8308 14.8853 15.5479 15.5514 16.0000 16.0078 16.1145 16.1244 16.9982 17.0057 17.1381 17.1423 17.4454 17.4472 17.7531 17.7534 18.0039 18.0077 18.2863 18.2885 18.3434 18.3514 20.1253 20.1284 20.4725 20.5131 21.0738 21.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8652 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4905 PWs) bands (ev): -61.1058 -61.1058 -60.7180 -60.7180 -53.6533 -53.6533 -30.8656 -30.8656 -30.4980 -30.4980 -29.6610 -29.6610 -29.6600 -29.6600 -29.2897 -29.2897 -29.2883 -29.2883 -26.2526 -26.2526 -23.0821 -23.0821 -23.0798 -23.0798 -4.0022 -4.0022 -3.9982 -3.9982 -2.9952 -2.9952 -2.9626 -2.9626 -2.9590 -2.9590 8.5952 8.5952 12.3845 12.3845 14.3450 14.3450 14.4070 14.4070 14.5936 14.5936 14.8457 14.8457 15.3187 15.3187 16.1455 16.1455 16.1735 16.1735 16.8727 16.8727 16.9380 16.9380 17.4093 17.4093 17.4913 17.4913 17.9699 17.9699 18.2167 18.2167 18.3383 18.3383 19.4408 19.4408 19.9977 19.9977 20.0166 20.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4910 PWs) bands (ev): -61.1060 -61.1060 -60.7185 -60.7185 -53.6534 -53.6533 -30.8650 -30.8646 -30.5009 -30.4993 -29.6632 -29.6630 -29.6579 -29.6552 -29.2927 -29.2908 -29.2876 -29.2866 -26.2531 -26.2520 -23.0830 -23.0822 -23.0801 -23.0799 -4.0027 -4.0025 -3.9998 -3.9973 -2.9962 -2.9953 -2.9636 -2.9622 -2.9580 -2.9580 9.1516 9.1587 12.2285 12.2331 13.9754 14.0139 14.5086 14.5105 14.8168 14.8422 15.0652 15.1290 15.1401 15.1673 15.9354 15.9462 16.0963 16.1263 16.6638 16.6667 16.7430 16.7480 17.3794 17.3876 17.4705 17.4798 17.8529 17.8536 18.0934 18.1025 18.2572 18.2582 18.9158 18.9399 19.1493 19.1524 19.4635 19.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4915 PWs) bands (ev): -61.1062 -61.1062 -60.7189 -60.7189 -53.6534 -53.6534 -30.8647 -30.8641 -30.5026 -30.4996 -29.6652 -29.6647 -29.6564 -29.6516 -29.2948 -29.2923 -29.2861 -29.2854 -26.2536 -26.2515 -23.0833 -23.0818 -23.0807 -23.0802 -4.0035 -4.0023 -3.9991 -3.9976 -2.9965 -2.9947 -2.9643 -2.9615 -2.9588 -2.9565 9.5157 9.5331 12.4496 12.4613 13.3191 13.3703 14.3019 14.3294 14.5600 14.5692 15.3514 15.3655 15.5725 15.5885 15.7856 15.8198 15.8679 15.9188 16.6620 16.6923 16.7047 16.7326 17.1957 17.2207 17.6061 17.6083 17.6205 17.6278 18.0900 18.1198 18.3040 18.3123 18.4176 18.4323 19.1031 19.1115 19.4756 19.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4898 PWs) bands (ev): -61.1047 -61.1047 -60.7172 -60.7172 -53.6534 -53.6534 -30.8650 -30.8644 -30.5017 -30.4987 -29.6654 -29.6654 -29.6565 -29.6514 -29.2946 -29.2926 -29.2854 -29.2851 -26.2537 -26.2516 -23.0831 -23.0816 -23.0807 -23.0803 -4.0035 -4.0015 -3.9987 -3.9975 -2.9960 -2.9943 -2.9638 -2.9614 -2.9597 -2.9560 9.2911 9.3065 12.6310 12.6360 13.2970 13.3268 13.9531 13.9877 14.7330 14.7565 15.3962 15.4428 15.5148 15.5305 15.6636 15.6788 16.1213 16.1851 16.3611 16.4257 16.8563 16.8706 17.0251 17.0845 17.5769 17.5829 17.8246 17.8274 18.2657 18.2944 18.4522 18.4664 18.7734 18.8063 19.2414 19.2433 20.1326 20.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0323 0.0265 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 ( 4899 PWs) bands (ev): -61.1051 -61.1051 -60.7173 -60.7173 -53.6533 -53.6533 -30.8657 -30.8653 -30.4990 -30.4973 -29.6650 -29.6649 -29.6573 -29.6543 -29.2928 -29.2919 -29.2857 -29.2856 -26.2533 -26.2522 -23.0825 -23.0819 -23.0801 -23.0800 -4.0021 -4.0010 -3.9997 -3.9969 -2.9950 -2.9943 -2.9630 -2.9626 -2.9597 -2.9563 8.7462 8.7520 12.5744 12.5771 13.7126 13.7325 13.8444 13.8584 14.9499 15.0003 15.1862 15.2444 15.3478 15.3606 15.7573 15.7665 16.1379 16.1563 16.5779 16.6353 17.0622 17.0897 17.1277 17.1308 17.7515 17.7562 17.9404 17.9446 18.1705 18.1753 18.3703 18.3836 19.2280 19.2417 20.4873 20.5046 21.3223 21.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8782 0.8362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4910 PWs) bands (ev): -61.1061 -61.1061 -60.7184 -60.7184 -53.6533 -53.6533 -30.8653 -30.8653 -30.4989 -30.4989 -29.6657 -29.6657 -29.6546 -29.6546 -29.2932 -29.2932 -29.2851 -29.2851 -26.2529 -26.2529 -23.0828 -23.0828 -23.0799 -23.0799 -4.0015 -4.0015 -3.9987 -3.9974 -2.9947 -2.9947 -2.9631 -2.9631 -2.9574 -2.9558 9.0752 9.0752 12.0628 12.0628 13.8052 13.8052 13.8399 13.8644 15.1600 15.1600 15.2064 15.2623 15.3054 15.3054 15.9398 15.9547 15.9825 15.9825 16.7839 16.7839 16.8751 16.8866 16.9061 16.9061 17.9145 17.9159 17.9421 17.9421 18.0471 18.0471 18.0850 18.0913 18.5028 18.5028 21.6005 21.6005 21.9869 21.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4903 PWs) bands (ev): -61.1054 -61.1054 -60.7178 -60.7178 -53.6533 -53.6533 -30.8654 -30.8650 -30.4998 -30.4981 -29.6652 -29.6649 -29.6565 -29.6538 -29.2933 -29.2923 -29.2857 -29.2855 -26.2533 -26.2522 -23.0829 -23.0822 -23.0801 -23.0800 -4.0020 -4.0016 -3.9994 -3.9970 -2.9953 -2.9945 -2.9631 -2.9628 -2.9584 -2.9565 8.9885 8.9952 12.3246 12.3270 13.6618 13.6910 14.0429 14.0521 15.0532 15.0874 15.1398 15.1626 15.2485 15.3332 15.8457 15.8497 16.0995 16.1301 16.6985 16.6993 16.7781 16.7814 17.2165 17.2277 17.7753 17.7757 17.9202 17.9205 18.1268 18.1290 18.1659 18.1748 18.7719 18.7867 20.4068 20.4273 20.8076 20.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4910 PWs) bands (ev): -61.1060 -61.1060 -60.7185 -60.7185 -53.6534 -53.6533 -30.8650 -30.8646 -30.5009 -30.4993 -29.6632 -29.6630 -29.6579 -29.6552 -29.2927 -29.2908 -29.2876 -29.2866 -26.2531 -26.2520 -23.0830 -23.0822 -23.0801 -23.0799 -4.0027 -4.0025 -3.9998 -3.9973 -2.9962 -2.9953 -2.9636 -2.9622 -2.9580 -2.9580 9.1516 9.1587 12.2285 12.2331 13.9754 14.0139 14.5086 14.5105 14.8168 14.8422 15.0652 15.1290 15.1401 15.1673 15.9354 15.9462 16.0963 16.1263 16.6638 16.6667 16.7430 16.7480 17.3794 17.3876 17.4705 17.4798 17.8529 17.8536 18.0934 18.1025 18.2572 18.2582 18.9158 18.9399 19.1493 19.1524 19.4635 19.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0040 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 ( 4904 PWs) bands (ev): -61.1053 -61.1053 -60.7180 -60.7180 -53.6534 -53.6534 -30.8643 -30.8643 -30.5013 -30.5013 -29.6601 -29.6601 -29.6587 -29.6587 -29.2908 -29.2908 -29.2885 -29.2885 -26.2524 -26.2524 -23.0830 -23.0830 -23.0797 -23.0797 -4.0031 -4.0031 -3.9989 -3.9989 -2.9965 -2.9965 -2.9633 -2.9633 -2.9575 -2.9575 9.4604 9.4604 12.0613 12.0613 14.1916 14.1916 14.6323 14.6323 14.9116 14.9116 15.0219 15.0219 15.2430 15.2430 15.9146 15.9146 15.9692 15.9692 16.7990 16.7990 16.8379 16.8379 17.0108 17.0108 17.5682 17.5682 17.7639 17.7639 17.9250 17.9250 18.3204 18.3204 18.6489 18.6489 18.6650 18.6650 18.8247 18.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7439 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4906 PWs) bands (ev): -61.1054 -61.1054 -60.7182 -60.7182 -53.6534 -53.6534 -30.8643 -30.8639 -30.5028 -30.5007 -29.6628 -29.6626 -29.6576 -29.6541 -29.2937 -29.2907 -29.2882 -29.2865 -26.2531 -26.2517 -23.0834 -23.0824 -23.0801 -23.0799 -4.0032 -4.0031 -4.0001 -3.9978 -2.9971 -2.9957 -2.9646 -2.9618 -2.9586 -2.9566 9.6179 9.6301 12.2067 12.2139 13.9048 13.9580 14.2409 14.2543 14.7817 14.8351 15.3115 15.3906 15.4227 15.4917 15.7493 15.7602 15.8242 15.8394 16.7539 16.7594 16.8158 16.8356 17.2069 17.2102 17.4736 17.4747 17.7128 17.7174 17.8707 17.8930 18.3971 18.4123 18.4263 18.4281 18.5510 18.5601 18.7936 18.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9888 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4915 PWs) bands (ev): -61.1062 -61.1062 -60.7189 -60.7189 -53.6534 -53.6534 -30.8647 -30.8641 -30.5026 -30.4996 -29.6652 -29.6647 -29.6564 -29.6516 -29.2948 -29.2923 -29.2861 -29.2854 -26.2536 -26.2515 -23.0833 -23.0818 -23.0807 -23.0802 -4.0035 -4.0023 -3.9991 -3.9976 -2.9965 -2.9947 -2.9643 -2.9615 -2.9588 -2.9565 9.5157 9.5331 12.4496 12.4613 13.3191 13.3703 14.3019 14.3294 14.5600 14.5692 15.3514 15.3655 15.5725 15.5885 15.7856 15.8198 15.8679 15.9188 16.6620 16.6923 16.7047 16.7326 17.1957 17.2207 17.6061 17.6083 17.6205 17.6278 18.0900 18.1198 18.3040 18.3123 18.4176 18.4323 19.1031 19.1115 19.4756 19.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4916 PWs) bands (ev): -61.1065 -61.1065 -60.7189 -60.7189 -53.6534 -53.6533 -30.8651 -30.8647 -30.5009 -30.4987 -29.6657 -29.6657 -29.6558 -29.6523 -29.2943 -29.2930 -29.2852 -29.2850 -26.2535 -26.2521 -23.0832 -23.0824 -23.0802 -23.0801 -4.0028 -4.0014 -3.9982 -3.9979 -2.9955 -2.9944 -2.9634 -2.9628 -2.9573 -2.9563 9.2969 9.3080 12.1142 12.1199 13.6362 13.6483 13.9260 13.9448 14.9955 15.0237 15.2866 15.2927 15.3535 15.3568 15.8984 15.9217 16.0140 16.0541 16.6325 16.6742 16.7784 16.7825 16.9595 16.9943 17.7659 17.7660 17.8663 17.8674 18.0990 18.1186 18.1570 18.1651 18.3627 18.3680 20.3955 20.4171 20.9061 20.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7149 0.7130 0.0016 0.0014 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 ( 4893 PWs) bands (ev): -61.1051 -61.1051 -60.7170 -60.7170 -53.6533 -53.6533 -30.8663 -30.8662 -30.4968 -30.4960 -29.6635 -29.6633 -29.6591 -29.6580 -29.2907 -29.2901 -29.2870 -29.2868 -26.2530 -26.2525 -23.0817 -23.0814 -23.0799 -23.0799 -4.0013 -4.0012 -3.9996 -3.9972 -2.9946 -2.9944 -2.9629 -2.9624 -2.9607 -2.9579 8.2677 8.2695 12.7526 12.7587 13.8633 13.8969 14.0043 14.0336 14.7641 14.7924 14.8308 14.8853 15.5479 15.5514 16.0000 16.0078 16.1145 16.1244 16.9982 17.0057 17.1381 17.1423 17.4454 17.4472 17.7531 17.7534 18.0039 18.0077 18.2863 18.2885 18.3434 18.3514 20.1253 20.1284 20.4725 20.5131 21.0738 21.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8652 0.8622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4896 PWs) bands (ev): -61.1055 -61.1055 -60.7173 -60.7173 -53.6533 -53.6533 -30.8667 -30.8666 -30.4958 -30.4950 -29.6638 -29.6636 -29.6597 -29.6582 -29.2904 -29.2900 -29.2868 -29.2868 -26.2530 -26.2525 -23.0813 -23.0811 -23.0800 -23.0800 -4.0008 -4.0006 -4.0002 -3.9972 -2.9943 -2.9941 -2.9627 -2.9623 -2.9619 -2.9581 8.0588 8.0604 13.0509 13.0643 13.6010 13.6272 13.9646 13.9803 14.6265 14.6654 14.8500 14.9043 15.7604 15.7661 15.8846 15.8946 16.1213 16.1240 17.0913 17.1368 17.2767 17.3055 17.4951 17.5087 17.8371 17.8428 17.9981 18.0055 18.2754 18.2821 18.4540 18.4686 20.5726 20.5766 20.8714 20.8828 21.7795 21.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0131 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4907 PWs) bands (ev): -61.1058 -61.1058 -60.7182 -60.7182 -53.6533 -53.6533 -30.8655 -30.8652 -30.4996 -30.4978 -29.6648 -29.6633 -29.6582 -29.6547 -29.2926 -29.2912 -29.2865 -29.2862 -26.2533 -26.2521 -23.0826 -23.0818 -23.0801 -23.0801 -4.0024 -4.0012 -4.0001 -3.9968 -2.9955 -2.9946 -2.9632 -2.9622 -2.9596 -2.9571 8.8106 8.8170 12.4795 12.4847 13.8702 13.9348 14.0393 14.0998 14.9136 14.9593 15.0697 15.1151 15.2688 15.2854 15.8269 15.8443 16.1753 16.2145 16.5523 16.6052 16.9074 16.9476 17.3163 17.3346 17.5880 17.6022 17.9517 17.9564 18.2069 18.2155 18.3468 18.3681 19.5691 19.6012 19.6993 19.7120 19.9484 19.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4907 PWs) bands (ev): -61.1056 -61.1056 -60.7181 -60.7181 -53.6534 -53.6534 -30.8649 -30.8643 -30.5019 -30.4990 -29.6663 -29.6639 -29.6566 -29.6516 -29.2946 -29.2925 -29.2856 -29.2853 -26.2536 -26.2516 -23.0832 -23.0819 -23.0805 -23.0803 -4.0033 -4.0017 -3.9995 -3.9971 -2.9962 -2.9945 -2.9640 -2.9618 -2.9581 -2.9569 9.3685 9.3836 12.4251 12.4305 13.4094 13.4471 14.1494 14.1840 14.7365 14.7605 15.2491 15.2826 15.4915 15.5400 15.7299 15.7401 16.0432 16.1571 16.5149 16.5504 16.7670 16.8153 17.1543 17.1729 17.5916 17.5960 17.8189 17.8241 18.1379 18.1549 18.2664 18.2890 18.5462 18.5623 19.4594 19.4900 19.6427 19.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0484 0.0335 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 ( 4903 PWs) bands (ev): -61.1054 -61.1054 -60.7178 -60.7178 -53.6533 -53.6533 -30.8654 -30.8650 -30.4998 -30.4981 -29.6652 -29.6649 -29.6565 -29.6538 -29.2933 -29.2923 -29.2857 -29.2855 -26.2533 -26.2522 -23.0829 -23.0822 -23.0801 -23.0800 -4.0020 -4.0016 -3.9994 -3.9970 -2.9953 -2.9945 -2.9631 -2.9628 -2.9584 -2.9565 8.9885 8.9952 12.3246 12.3270 13.6618 13.6910 14.0429 14.0521 15.0532 15.0874 15.1398 15.1626 15.2485 15.3332 15.8457 15.8497 16.0995 16.1301 16.6985 16.6993 16.7781 16.7814 17.2165 17.2277 17.7753 17.7757 17.9202 17.9205 18.1268 18.1290 18.1659 18.1748 18.7719 18.7867 20.4068 20.4273 20.8076 20.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4899 PWs) bands (ev): -61.1051 -61.1051 -60.7173 -60.7173 -53.6533 -53.6533 -30.8657 -30.8653 -30.4990 -30.4973 -29.6650 -29.6649 -29.6573 -29.6543 -29.2928 -29.2919 -29.2857 -29.2856 -26.2533 -26.2522 -23.0825 -23.0819 -23.0801 -23.0800 -4.0021 -4.0010 -3.9997 -3.9969 -2.9950 -2.9943 -2.9630 -2.9626 -2.9597 -2.9563 8.7462 8.7520 12.5744 12.5771 13.7126 13.7325 13.8444 13.8584 14.9499 15.0003 15.1862 15.2444 15.3478 15.3606 15.7573 15.7665 16.1379 16.1563 16.5779 16.6353 17.0622 17.0897 17.1277 17.1308 17.7515 17.7562 17.9404 17.9446 18.1705 18.1753 18.3703 18.3836 19.2280 19.2417 20.4873 20.5046 21.3223 21.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8782 0.8362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4907 PWs) bands (ev): -61.1058 -61.1058 -60.7182 -60.7182 -53.6533 -53.6533 -30.8655 -30.8652 -30.4996 -30.4978 -29.6648 -29.6633 -29.6582 -29.6547 -29.2926 -29.2912 -29.2865 -29.2862 -26.2533 -26.2521 -23.0826 -23.0818 -23.0801 -23.0801 -4.0024 -4.0012 -4.0001 -3.9968 -2.9955 -2.9946 -2.9632 -2.9622 -2.9596 -2.9571 8.8106 8.8170 12.4795 12.4847 13.8702 13.9348 14.0393 14.0998 14.9136 14.9593 15.0697 15.1151 15.2688 15.2854 15.8269 15.8443 16.1753 16.2145 16.5523 16.6052 16.9074 16.9476 17.3163 17.3346 17.5880 17.6022 17.9517 17.9564 18.2069 18.2155 18.3468 18.3681 19.5691 19.6012 19.6993 19.7120 19.9484 19.9719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4910 PWs) bands (ev): -61.1060 -61.1060 -60.7185 -60.7185 -53.6534 -53.6533 -30.8650 -30.8646 -30.5009 -30.4993 -29.6632 -29.6630 -29.6579 -29.6552 -29.2927 -29.2908 -29.2876 -29.2866 -26.2531 -26.2520 -23.0830 -23.0822 -23.0801 -23.0799 -4.0027 -4.0025 -3.9998 -3.9973 -2.9962 -2.9953 -2.9636 -2.9622 -2.9580 -2.9580 9.1516 9.1587 12.2285 12.2331 13.9754 14.0139 14.5086 14.5105 14.8168 14.8422 15.0652 15.1290 15.1401 15.1673 15.9354 15.9462 16.0963 16.1263 16.6638 16.6667 16.7430 16.7480 17.3794 17.3876 17.4705 17.4798 17.8529 17.8536 18.0934 18.1025 18.2572 18.2582 18.9158 18.9399 19.1493 19.1524 19.4635 19.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4912 PWs) bands (ev): -61.1060 -61.1060 -60.7187 -60.7187 -53.6534 -53.6534 -30.8645 -30.8640 -30.5027 -30.5000 -29.6654 -29.6617 -29.6579 -29.6526 -29.2943 -29.2914 -29.2871 -29.2860 -26.2533 -26.2516 -23.0833 -23.0821 -23.0803 -23.0802 -4.0034 -4.0022 -4.0007 -3.9971 -2.9969 -2.9951 -2.9646 -2.9612 -2.9584 -2.9573 9.5249 9.5395 12.3133 12.3238 13.7203 13.7750 14.3033 14.3677 14.7237 14.7621 15.1236 15.1315 15.4718 15.5133 15.8071 15.8378 15.9031 15.9782 16.6480 16.6690 16.7568 16.7861 17.3407 17.3655 17.3902 17.4136 17.8001 17.8025 17.9207 17.9409 18.3520 18.4141 18.4514 18.4781 18.8185 18.8268 18.8857 18.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1689 0.1448 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 ( 4919 PWs) bands (ev): -61.1065 -61.1065 -60.7192 -60.7192 -53.6534 -53.6534 -30.8645 -30.8638 -30.5033 -30.4998 -29.6668 -29.6627 -29.6570 -29.6508 -29.2954 -29.2923 -29.2861 -29.2854 -26.2537 -26.2513 -23.0833 -23.0814 -23.0810 -23.0805 -4.0036 -4.0022 -4.0003 -3.9969 -2.9969 -2.9946 -2.9650 -2.9601 -2.9593 -2.9571 9.6149 9.6353 12.6728 12.7326 13.1370 13.2457 14.1973 14.2544 14.5478 14.6057 15.2722 15.2942 15.6257 15.6448 15.6773 15.7125 15.8947 16.0186 16.6436 16.6837 16.7519 16.7786 17.2040 17.2249 17.5445 17.5516 17.7073 17.7256 18.0273 18.0687 18.1256 18.1389 18.5472 18.5662 18.8321 18.8530 18.9152 18.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9797 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 ( 4907 PWs) bands (ev): -61.1056 -61.1056 -60.7181 -60.7181 -53.6534 -53.6534 -30.8649 -30.8643 -30.5019 -30.4990 -29.6663 -29.6639 -29.6566 -29.6516 -29.2946 -29.2925 -29.2856 -29.2853 -26.2536 -26.2516 -23.0832 -23.0819 -23.0805 -23.0803 -4.0033 -4.0017 -3.9995 -3.9971 -2.9962 -2.9945 -2.9640 -2.9618 -2.9581 -2.9569 9.3685 9.3836 12.4251 12.4305 13.4094 13.4471 14.1494 14.1840 14.7365 14.7605 15.2491 15.2826 15.4915 15.5400 15.7299 15.7401 16.0432 16.1571 16.5149 16.5504 16.7670 16.8153 17.1543 17.1729 17.5916 17.5960 17.8189 17.8241 18.1379 18.1549 18.2664 18.2890 18.5462 18.5623 19.4594 19.4900 19.6427 19.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0484 0.0335 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 ( 4916 PWs) bands (ev): -61.1065 -61.1065 -60.7189 -60.7189 -53.6534 -53.6533 -30.8651 -30.8647 -30.5009 -30.4987 -29.6657 -29.6657 -29.6558 -29.6523 -29.2943 -29.2930 -29.2852 -29.2850 -26.2535 -26.2521 -23.0832 -23.0824 -23.0802 -23.0801 -4.0028 -4.0014 -3.9982 -3.9979 -2.9955 -2.9944 -2.9634 -2.9628 -2.9573 -2.9563 9.2969 9.3080 12.1142 12.1199 13.6362 13.6483 13.9260 13.9448 14.9955 15.0237 15.2866 15.2927 15.3535 15.3568 15.8984 15.9217 16.0140 16.0541 16.6325 16.6742 16.7784 16.7825 16.9595 16.9943 17.7659 17.7660 17.8663 17.8674 18.0990 18.1186 18.1570 18.1651 18.3627 18.3680 20.3955 20.4171 20.9061 20.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7149 0.7130 0.0016 0.0014 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 ( 4907 PWs) bands (ev): -61.1056 -61.1056 -60.7181 -60.7181 -53.6534 -53.6534 -30.8649 -30.8643 -30.5019 -30.4990 -29.6663 -29.6639 -29.6566 -29.6516 -29.2946 -29.2925 -29.2856 -29.2853 -26.2536 -26.2516 -23.0832 -23.0819 -23.0805 -23.0803 -4.0033 -4.0017 -3.9995 -3.9971 -2.9962 -2.9945 -2.9640 -2.9618 -2.9581 -2.9569 9.3685 9.3836 12.4251 12.4305 13.4094 13.4471 14.1494 14.1840 14.7365 14.7605 15.2491 15.2826 15.4915 15.5400 15.7299 15.7401 16.0432 16.1571 16.5149 16.5504 16.7670 16.8153 17.1543 17.1729 17.5916 17.5960 17.8189 17.8241 18.1379 18.1549 18.2664 18.2890 18.5462 18.5623 19.4594 19.4900 19.6427 19.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0484 0.0335 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 ( 4912 PWs) bands (ev): -61.1060 -61.1060 -60.7187 -60.7187 -53.6534 -53.6534 -30.8645 -30.8640 -30.5027 -30.5000 -29.6654 -29.6617 -29.6579 -29.6526 -29.2943 -29.2914 -29.2871 -29.2860 -26.2533 -26.2516 -23.0833 -23.0821 -23.0803 -23.0802 -4.0034 -4.0022 -4.0007 -3.9971 -2.9969 -2.9951 -2.9646 -2.9612 -2.9584 -2.9573 9.5249 9.5395 12.3133 12.3238 13.7203 13.7750 14.3033 14.3677 14.7237 14.7621 15.1236 15.1315 15.4718 15.5133 15.8071 15.8378 15.9031 15.9782 16.6480 16.6690 16.7568 16.7861 17.3407 17.3655 17.3902 17.4136 17.8001 17.8025 17.9207 17.9409 18.3520 18.4141 18.4514 18.4781 18.8185 18.8268 18.8857 18.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1689 0.1448 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 ( 4906 PWs) bands (ev): -61.1054 -61.1054 -60.7182 -60.7182 -53.6534 -53.6534 -30.8643 -30.8639 -30.5028 -30.5007 -29.6628 -29.6626 -29.6576 -29.6541 -29.2937 -29.2907 -29.2882 -29.2865 -26.2531 -26.2517 -23.0834 -23.0824 -23.0801 -23.0799 -4.0032 -4.0031 -4.0001 -3.9978 -2.9971 -2.9957 -2.9646 -2.9618 -2.9586 -2.9566 9.6179 9.6301 12.2067 12.2139 13.9048 13.9580 14.2409 14.2543 14.7817 14.8351 15.3115 15.3906 15.4227 15.4917 15.7493 15.7602 15.8242 15.8394 16.7539 16.7594 16.8158 16.8356 17.2069 17.2102 17.4736 17.4747 17.7128 17.7174 17.8707 17.8930 18.3971 18.4123 18.4263 18.4281 18.5510 18.5601 18.7936 18.7945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9888 0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4915 PWs) bands (ev): -61.1062 -61.1062 -60.7189 -60.7189 -53.6534 -53.6534 -30.8647 -30.8641 -30.5026 -30.4996 -29.6652 -29.6647 -29.6564 -29.6516 -29.2948 -29.2923 -29.2861 -29.2854 -26.2536 -26.2515 -23.0833 -23.0818 -23.0807 -23.0802 -4.0035 -4.0023 -3.9991 -3.9976 -2.9965 -2.9947 -2.9643 -2.9615 -2.9588 -2.9565 9.5157 9.5331 12.4496 12.4613 13.3191 13.3703 14.3019 14.3294 14.5600 14.5692 15.3514 15.3655 15.5725 15.5885 15.7856 15.8198 15.8679 15.9188 16.6620 16.6923 16.7047 16.7326 17.1957 17.2207 17.6061 17.6083 17.6205 17.6278 18.0900 18.1198 18.3040 18.3123 18.4176 18.4323 19.1031 19.1115 19.4756 19.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4907 PWs) bands (ev): -61.1056 -61.1056 -60.7181 -60.7181 -53.6534 -53.6534 -30.8649 -30.8643 -30.5019 -30.4990 -29.6663 -29.6639 -29.6566 -29.6516 -29.2946 -29.2925 -29.2856 -29.2853 -26.2536 -26.2516 -23.0832 -23.0819 -23.0805 -23.0803 -4.0033 -4.0017 -3.9995 -3.9971 -2.9962 -2.9945 -2.9640 -2.9618 -2.9581 -2.9569 9.3685 9.3836 12.4251 12.4305 13.4094 13.4471 14.1494 14.1840 14.7365 14.7605 15.2491 15.2826 15.4915 15.5400 15.7299 15.7401 16.0432 16.1571 16.5149 16.5504 16.7670 16.8153 17.1543 17.1729 17.5916 17.5960 17.8189 17.8241 18.1379 18.1549 18.2664 18.2890 18.5462 18.5623 19.4594 19.4900 19.6427 19.6744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0484 0.0335 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 ( 4898 PWs) bands (ev): -61.1047 -61.1047 -60.7172 -60.7172 -53.6534 -53.6534 -30.8650 -30.8644 -30.5017 -30.4987 -29.6654 -29.6654 -29.6565 -29.6514 -29.2946 -29.2926 -29.2854 -29.2851 -26.2537 -26.2516 -23.0831 -23.0816 -23.0807 -23.0803 -4.0035 -4.0015 -3.9987 -3.9975 -2.9960 -2.9943 -2.9638 -2.9614 -2.9597 -2.9560 9.2911 9.3065 12.6310 12.6360 13.2970 13.3268 13.9531 13.9877 14.7330 14.7565 15.3962 15.4428 15.5148 15.5305 15.6636 15.6788 16.1213 16.1851 16.3611 16.4257 16.8563 16.8706 17.0251 17.0845 17.5769 17.5829 17.8246 17.8274 18.2657 18.2944 18.4522 18.4664 18.7734 18.8063 19.2414 19.2433 20.1326 20.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0323 0.0265 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 ( 4919 PWs) bands (ev): -61.1065 -61.1065 -60.7192 -60.7192 -53.6534 -53.6534 -30.8645 -30.8638 -30.5033 -30.4998 -29.6668 -29.6627 -29.6570 -29.6508 -29.2954 -29.2923 -29.2861 -29.2854 -26.2537 -26.2513 -23.0833 -23.0814 -23.0810 -23.0805 -4.0036 -4.0022 -4.0003 -3.9969 -2.9969 -2.9946 -2.9650 -2.9601 -2.9593 -2.9571 9.6149 9.6353 12.6728 12.7326 13.1370 13.2457 14.1973 14.2544 14.5478 14.6057 15.2722 15.2942 15.6257 15.6448 15.6773 15.7125 15.8947 16.0186 16.6436 16.6837 16.7519 16.7786 17.2040 17.2249 17.5445 17.5516 17.7073 17.7256 18.0273 18.0687 18.1256 18.1389 18.5472 18.5662 18.8321 18.8530 18.9152 18.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.7784 ev ! total energy = -760.85829855 Ry Harris-Foulkes estimate = -760.85829856 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.80389084 Ry hartree contribution = 164.66359096 Ry xc contribution = -113.72367180 Ry ewald contribution = -557.99386729 Ry smearing contrib. (-TS) = -0.00045959 Ry convergence has been achieved in 13 iterations Writing output data file Mn2SnRu.save init_run : 6.43s CPU 3.41s WALL ( 1 calls) electrons : 238.38s CPU 125.18s WALL ( 1 calls) Called by init_run: wfcinit : 5.73s CPU 3.02s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 205.80s CPU 107.87s WALL ( 13 calls) sum_band : 29.73s CPU 15.76s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 14 calls) v_h : 0.08s CPU 0.04s WALL ( 14 calls) v_xc : 0.09s CPU 0.05s WALL ( 14 calls) newd : 2.92s CPU 1.56s WALL ( 14 calls) mix_rho : 0.05s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.35s WALL ( 1188 calls) cegterg : 199.08s CPU 104.46s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.26s CPU 1.14s WALL ( 572 calls) addusdens : 0.46s CPU 0.29s WALL ( 13 calls) Called by *egterg: h_psi : 129.95s CPU 68.94s WALL ( 2068 calls) s_psi : 4.58s CPU 2.43s WALL ( 2068 calls) g_psi : 0.26s CPU 0.10s WALL ( 1452 calls) cdiaghg : 49.29s CPU 25.39s WALL ( 2024 calls) cegterg:over : 7.36s CPU 3.70s WALL ( 1452 calls) cegterg:upda : 4.80s CPU 2.50s WALL ( 1452 calls) cegterg:last : 2.08s CPU 1.08s WALL ( 572 calls) cdiaghg:chol : 2.68s CPU 1.42s WALL ( 2024 calls) cdiaghg:inve : 1.68s CPU 0.86s WALL ( 2024 calls) cdiaghg:para : 2.81s CPU 1.51s WALL ( 4048 calls) Called by h_psi: h_psi:vloc : 111.56s CPU 59.43s WALL ( 2068 calls) h_psi:vnl : 18.00s CPU 9.29s WALL ( 2068 calls) add_vuspsi : 10.94s CPU 5.58s WALL ( 2068 calls) General routines calbec : 9.64s CPU 5.06s WALL ( 2640 calls) fft : 0.22s CPU 0.11s WALL ( 262 calls) fftw : 126.16s CPU 67.27s WALL ( 488100 calls) Parallel routines fft_scatter : 65.90s CPU 35.10s WALL ( 488362 calls) PWSCF : 4m 9.36s CPU 2m15.76s WALL This run was terminated on: 4:14:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=