Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:14 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 In.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 41 41 12 1052 1052 165 Max 42 42 13 1057 1057 168 Sum 1495 1495 433 37917 37917 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2072 a.u. unit-cell volume = 390.9003 (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)= 8.207174 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Co 17.00 58.93320 Co( 1.00) In 13.00 114.81800 In( 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: 37917 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 274, 72) NL pseudopotentials 0.28 Mb ( 137, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1053) G-vector shells 0.00 Mb ( 302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 274, 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 59.99574, renormalised to 60.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 4.8 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 = 3.3 total cpu time spent up to now is 16.0 secs total energy = -829.54367696 Ry Harris-Foulkes estimate = -831.11781431 Ry estimated scf accuracy < 1.93243906 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 27.9 secs total energy = -827.53081597 Ry Harris-Foulkes estimate = -838.00029513 Ry estimated scf accuracy < 65.76719991 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 4.1 total cpu time spent up to now is 40.4 secs total energy = -829.44508514 Ry Harris-Foulkes estimate = -832.39690711 Ry estimated scf accuracy < 23.97999515 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.3 total cpu time spent up to now is 49.5 secs total energy = -830.00865700 Ry Harris-Foulkes estimate = -831.40955923 Ry estimated scf accuracy < 13.81993532 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.1 secs total energy = -830.70187723 Ry Harris-Foulkes estimate = -830.81281471 Ry estimated scf accuracy < 1.58594408 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 65.5 secs total energy = -830.74632300 Ry Harris-Foulkes estimate = -830.75079756 Ry estimated scf accuracy < 0.02488692 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 3.2 total cpu time spent up to now is 76.0 secs total energy = -830.75075242 Ry Harris-Foulkes estimate = -830.75111290 Ry estimated scf accuracy < 0.00221213 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 2.4 total cpu time spent up to now is 85.5 secs total energy = -830.75069859 Ry Harris-Foulkes estimate = -830.75118128 Ry estimated scf accuracy < 0.00425295 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 1.1 total cpu time spent up to now is 93.2 secs total energy = -830.75089259 Ry Harris-Foulkes estimate = -830.75100166 Ry estimated scf accuracy < 0.00158066 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 100.8 secs total energy = -830.75093513 Ry Harris-Foulkes estimate = -830.75094101 Ry estimated scf accuracy < 0.00005625 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-08, avg # of iterations = 2.8 total cpu time spent up to now is 110.3 secs total energy = -830.75094038 Ry Harris-Foulkes estimate = -830.75094098 Ry estimated scf accuracy < 0.00000781 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.6 total cpu time spent up to now is 118.3 secs total energy = -830.75094085 Ry Harris-Foulkes estimate = -830.75094092 Ry estimated scf accuracy < 0.00000160 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.8 secs total energy = -830.75094089 Ry Harris-Foulkes estimate = -830.75094090 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 1.8 total cpu time spent up to now is 133.9 secs total energy = -830.75094089 Ry Harris-Foulkes estimate = -830.75094090 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -75.8325 -75.8325 -63.0677 -63.0677 -62.7913 -62.7913 -41.5135 -41.5135 -39.7789 -39.7789 -39.7789 -39.7789 -32.8262 -32.8262 -32.5582 -32.5582 -31.6203 -31.6203 -31.6203 -31.6203 -31.3520 -31.3520 -31.3520 -31.3520 1.2081 1.2081 1.2081 1.2081 2.0146 2.0146 2.0633 2.0633 2.0633 2.0633 6.6285 6.6285 13.0639 13.0639 13.1357 13.1357 13.1357 13.1357 13.3139 13.3139 13.3139 13.3139 14.1615 14.1615 14.1615 14.1615 14.2039 14.2039 15.7270 15.7270 15.7270 15.7270 15.8187 15.8187 15.8187 15.8187 15.8938 15.8938 16.2345 16.2345 16.2345 16.2345 20.9841 20.9841 21.0101 21.0101 21.4629 21.4629 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 0.9395 0.9395 0.9395 0.9395 0.0181 0.0181 0.0181 0.0181 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4741 PWs) bands (ev): -75.8337 -75.8337 -63.0717 -63.0717 -62.7974 -62.7974 -41.5139 -41.5139 -39.7793 -39.7793 -39.7792 -39.7792 -32.8253 -32.8253 -32.5603 -32.5603 -31.6214 -31.6214 -31.6179 -31.6179 -31.3540 -31.3540 -31.3511 -31.3511 1.2089 1.2107 1.2112 1.2112 2.0172 2.0172 2.0636 2.0636 2.0687 2.0707 6.8880 6.8880 12.8701 12.8701 12.9750 12.9750 12.9918 13.0148 13.5151 13.5292 13.5292 13.5509 14.1222 14.1224 14.1224 14.1313 14.1633 14.1633 15.4635 15.4635 15.5789 15.6027 15.6027 15.6087 15.7731 15.8058 15.8289 15.8289 16.2343 16.2354 16.2404 16.2404 19.3242 19.3242 20.7520 20.7520 20.9333 20.9340 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 0.3442 0.0454 0.0086 0.0086 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 ( 4732 PWs) bands (ev): -75.8335 -75.8335 -63.0700 -63.0700 -62.7973 -62.7973 -41.5139 -41.5139 -39.7792 -39.7792 -39.7792 -39.7792 -32.8228 -32.8228 -32.5650 -32.5650 -31.6236 -31.6236 -31.6117 -31.6117 -31.3584 -31.3584 -31.3490 -31.3490 1.2126 1.2148 1.2179 1.2179 2.0231 2.0231 2.0644 2.0644 2.0830 2.0856 7.6391 7.6391 12.0767 12.0767 12.9094 12.9094 12.9415 12.9593 13.7768 13.7901 13.7901 13.8105 13.9168 13.9168 14.1279 14.1339 14.1709 14.1709 15.0446 15.0446 15.2772 15.2772 15.2891 15.2943 15.8029 15.8159 15.8420 15.8420 16.2006 16.2006 16.2024 16.2050 17.6315 17.6315 20.3886 20.3886 20.5128 20.5138 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 0.0554 0.0221 0.0033 0.0033 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 ( 4714 PWs) bands (ev): -75.8330 -75.8330 -63.0676 -63.0676 -62.7953 -62.7953 -41.5137 -41.5137 -39.7791 -39.7791 -39.7791 -39.7791 -32.8208 -32.8208 -32.5687 -32.5687 -31.6252 -31.6252 -31.6067 -31.6067 -31.3621 -31.3621 -31.3472 -31.3472 1.2163 1.2172 1.2229 1.2229 2.0277 2.0277 2.0651 2.0651 2.0956 2.0968 8.7177 8.7177 10.7641 10.7641 12.9291 12.9291 12.9685 12.9757 13.7799 13.7799 13.8330 13.8383 13.8383 13.8405 14.2939 14.3034 14.3636 14.3636 14.9471 14.9471 15.0151 15.0204 15.0651 15.0651 15.8742 15.8776 15.9136 15.9136 16.0997 16.0997 16.1308 16.1322 16.5599 16.5599 20.3368 20.3368 20.4720 20.4729 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 0.0003 0.0002 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 ( 4741 PWs) bands (ev): -75.8337 -75.8337 -63.0717 -63.0717 -62.7974 -62.7974 -41.5139 -41.5139 -39.7793 -39.7793 -39.7792 -39.7792 -32.8253 -32.8253 -32.5603 -32.5603 -31.6214 -31.6214 -31.6179 -31.6179 -31.3540 -31.3540 -31.3511 -31.3511 1.2089 1.2107 1.2112 1.2112 2.0172 2.0172 2.0636 2.0636 2.0687 2.0707 6.8880 6.8880 12.8701 12.8701 12.9750 12.9750 12.9918 13.0148 13.5151 13.5292 13.5292 13.5509 14.1222 14.1224 14.1224 14.1313 14.1633 14.1633 15.4635 15.4635 15.5789 15.6027 15.6027 15.6087 15.7731 15.8058 15.8289 15.8289 16.2343 16.2354 16.2404 16.2404 19.3242 19.3242 20.7520 20.7520 20.9334 20.9340 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 0.3442 0.0454 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4729 PWs) bands (ev): -75.8334 -75.8334 -63.0704 -63.0704 -62.7962 -62.7962 -41.5138 -41.5138 -39.7792 -39.7792 -39.7792 -39.7792 -32.8249 -32.8249 -32.5610 -32.5610 -31.6198 -31.6198 -31.6189 -31.6189 -31.3530 -31.3530 -31.3524 -31.3524 1.2089 1.2089 1.2133 1.2133 2.0176 2.0176 2.0665 2.0665 2.0689 2.0689 6.9736 6.9736 12.5440 12.5440 13.2158 13.2158 13.2624 13.2624 13.4010 13.4010 13.5606 13.5606 13.9762 13.9762 14.2012 14.2012 14.2322 14.2322 15.5053 15.5053 15.5294 15.5294 15.5899 15.5899 15.6774 15.6774 15.8284 15.8284 16.1542 16.1542 16.2873 16.2873 19.6944 19.6944 19.8133 19.8133 19.8170 19.8170 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 0.9983 0.9983 0.0089 0.0089 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 ( 4719 PWs) bands (ev): -75.8332 -75.8332 -63.0688 -63.0688 -62.7957 -62.7957 -41.5138 -41.5137 -39.7792 -39.7792 -39.7791 -39.7791 -32.8232 -32.8226 -32.5652 -32.5644 -31.6220 -31.6216 -31.6143 -31.6132 -31.3572 -31.3564 -31.3505 -31.3502 1.2109 1.2121 1.2181 1.2187 2.0214 2.0218 2.0669 2.0671 2.0787 2.0807 7.5574 7.5574 12.1324 12.1326 13.0760 13.0901 13.2148 13.2273 13.6522 13.6725 13.7448 13.7498 13.8139 13.8422 14.1639 14.1703 14.2734 14.2783 15.1002 15.1073 15.2355 15.2362 15.4014 15.4043 15.6900 15.6915 15.8417 15.8546 16.0981 16.0998 16.2876 16.2885 18.0724 18.0742 19.0258 19.0260 19.2283 19.2317 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 0.9958 0.9953 0.0034 0.0013 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 ( 4721 PWs) bands (ev): -75.8331 -75.8331 -63.0683 -63.0683 -62.7961 -62.7961 -41.5138 -41.5137 -39.7792 -39.7792 -39.7792 -39.7791 -32.8214 -32.8201 -32.5698 -32.5680 -31.6243 -31.6240 -31.6089 -31.6068 -31.3620 -31.3605 -31.3482 -31.3480 1.2152 1.2162 1.2216 1.2231 2.0262 2.0274 2.0667 2.0673 2.0904 2.0915 8.5358 8.5361 11.2931 11.2944 12.7387 12.7417 13.1628 13.1679 13.6480 13.6595 13.7873 13.8021 13.9348 13.9359 14.2076 14.2366 14.4200 14.4317 14.8731 14.8827 14.9513 14.9563 15.2335 15.2478 15.7980 15.7985 15.8596 15.8678 16.0470 16.0484 16.1896 16.1939 16.7795 16.7821 18.6763 18.6785 18.7745 18.7750 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 0.0778 0.0751 0.0009 0.0005 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 ( 4735 PWs) bands (ev): -75.8334 -75.8334 -63.0694 -63.0694 -62.7974 -62.7974 -41.5139 -41.5138 -39.7793 -39.7793 -39.7792 -39.7791 -32.8209 -32.8193 -32.5713 -32.5690 -31.6252 -31.6250 -31.6070 -31.6046 -31.3637 -31.3621 -31.3474 -31.3473 1.2173 1.2178 1.2223 1.2241 2.0282 2.0299 2.0666 2.0672 2.0937 2.0946 9.1272 9.1280 10.6726 10.6731 12.7235 12.7249 13.0439 13.0476 13.5952 13.6084 13.8033 13.8146 13.9188 13.9270 14.3633 14.3762 14.4428 14.4520 14.8280 14.8766 14.9197 14.9210 15.1145 15.1470 15.8276 15.8307 15.8835 15.8844 16.0145 16.0349 16.1779 16.1811 16.3876 16.3952 18.3856 18.3884 19.0319 19.0325 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 0.0094 0.0076 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4723 PWs) bands (ev): -75.8333 -75.8333 -63.0688 -63.0688 -62.7964 -62.7964 -41.5138 -41.5137 -39.7793 -39.7792 -39.7792 -39.7791 -32.8221 -32.8208 -32.5685 -32.5667 -31.6241 -31.6241 -31.6098 -31.6080 -31.3611 -31.3599 -31.3483 -31.3483 1.2146 1.2161 1.2204 1.2212 2.0256 2.0267 2.0665 2.0668 2.0865 2.0889 8.1814 8.1816 11.6995 11.6995 12.8844 12.8879 12.9441 12.9528 13.5885 13.6115 13.8643 13.8738 13.9062 13.9070 14.1407 14.1640 14.3867 14.3893 14.8202 14.8816 15.1108 15.1513 15.1898 15.1931 15.7812 15.7844 15.8419 15.8467 16.0362 16.0374 16.3122 16.3145 17.1903 17.1927 18.4049 18.4069 19.7695 19.7701 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 0.2244 0.1862 0.0033 0.0023 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 ( 4759 PWs) bands (ev): -75.8342 -75.8342 -63.0730 -63.0730 -62.7999 -62.7999 -41.5141 -41.5140 -39.7794 -39.7794 -39.7794 -39.7793 -32.8241 -32.8235 -32.5637 -32.5629 -31.6224 -31.6224 -31.6150 -31.6143 -31.3567 -31.3562 -31.3502 -31.3502 1.2107 1.2125 1.2155 1.2159 2.0206 2.0209 2.0652 2.0655 2.0755 2.0781 7.3108 7.3108 12.4460 12.4515 12.8368 12.8453 13.2705 13.2740 13.4845 13.5062 13.8011 13.8225 13.9456 13.9536 14.0019 14.0103 14.2578 14.2591 15.1890 15.2275 15.2796 15.3072 15.4348 15.4477 15.7215 15.7281 15.8496 15.8611 16.1268 16.1320 16.3112 16.3125 18.6818 18.6901 18.8056 18.8169 20.7134 20.7153 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 0.9589 0.9349 0.0019 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4732 PWs) bands (ev): -75.8335 -75.8335 -63.0700 -63.0700 -62.7973 -62.7973 -41.5139 -41.5139 -39.7792 -39.7792 -39.7792 -39.7792 -32.8228 -32.8228 -32.5650 -32.5650 -31.6236 -31.6236 -31.6117 -31.6117 -31.3584 -31.3584 -31.3490 -31.3490 1.2126 1.2148 1.2179 1.2179 2.0231 2.0231 2.0644 2.0644 2.0830 2.0856 7.6391 7.6391 12.0767 12.0767 12.9094 12.9094 12.9415 12.9593 13.7768 13.7901 13.7901 13.8105 13.9168 13.9168 14.1279 14.1339 14.1709 14.1709 15.0446 15.0446 15.2772 15.2772 15.2891 15.2943 15.8029 15.8159 15.8420 15.8420 16.2006 16.2006 16.2024 16.2050 17.6315 17.6315 20.3886 20.3886 20.5128 20.5138 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 0.0554 0.0221 0.0033 0.0033 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 ( 4719 PWs) bands (ev): -75.8332 -75.8332 -63.0688 -63.0688 -62.7957 -62.7957 -41.5138 -41.5137 -39.7792 -39.7792 -39.7791 -39.7791 -32.8232 -32.8226 -32.5652 -32.5644 -31.6220 -31.6216 -31.6143 -31.6132 -31.3572 -31.3564 -31.3505 -31.3502 1.2109 1.2121 1.2181 1.2187 2.0214 2.0218 2.0669 2.0671 2.0787 2.0807 7.5574 7.5574 12.1324 12.1326 13.0760 13.0901 13.2148 13.2273 13.6522 13.6725 13.7448 13.7498 13.8139 13.8422 14.1639 14.1703 14.2734 14.2783 15.1002 15.1073 15.2355 15.2362 15.4014 15.4043 15.6900 15.6915 15.8417 15.8546 16.0981 16.0998 16.2876 16.2885 18.0724 18.0742 19.0258 19.0260 19.2283 19.2317 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 0.9958 0.9953 0.0034 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4700 PWs) bands (ev): -75.8327 -75.8327 -63.0665 -63.0665 -62.7939 -62.7939 -41.5136 -41.5136 -39.7792 -39.7792 -39.7790 -39.7790 -32.8216 -32.8216 -32.5671 -32.5671 -31.6181 -31.6181 -31.6154 -31.6154 -31.3549 -31.3549 -31.3531 -31.3531 1.2102 1.2102 1.2215 1.2215 2.0213 2.0213 2.0685 2.0685 2.0836 2.0836 7.9536 7.9536 11.7774 11.7774 13.4637 13.4637 13.5664 13.5664 13.6059 13.6059 13.6476 13.6476 13.6662 13.6662 14.3461 14.3461 14.3935 14.3935 15.0304 15.0304 15.0916 15.0916 15.3749 15.3749 15.4964 15.4964 15.7842 15.7842 16.0329 16.0329 16.2462 16.2462 17.8517 17.8517 17.9609 17.9609 18.0027 18.0027 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 0.1886 0.1886 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 ( 4734 PWs) bands (ev): -75.8335 -75.8334 -63.0695 -63.0695 -62.7975 -62.7975 -41.5139 -41.5138 -39.7794 -39.7794 -39.7792 -39.7791 -32.8206 -32.8192 -32.5714 -32.5695 -31.6216 -31.6198 -31.6121 -31.6085 -31.3604 -31.3580 -31.3514 -31.3502 1.2121 1.2126 1.2228 1.2243 2.0233 2.0248 2.0668 2.0686 2.0904 2.0912 8.7396 8.7399 11.4371 11.4396 12.8757 12.8798 13.4155 13.4214 13.6173 13.6255 13.8032 13.8196 13.9698 13.9957 14.2580 14.2612 14.4835 14.4976 14.8059 14.8094 14.8869 14.8937 15.3718 15.3728 15.5248 15.5258 15.7624 15.7775 16.0096 16.0101 16.1680 16.1725 16.8778 16.8816 17.1895 17.1922 17.4241 17.4241 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 0.5351 0.2748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4706 PWs) bands (ev): -75.8327 -75.8327 -63.0662 -63.0662 -62.7945 -62.7945 -41.5137 -41.5136 -39.7792 -39.7792 -39.7791 -39.7789 -32.8202 -32.8178 -32.5736 -32.5703 -31.6241 -31.6228 -31.6081 -31.6036 -31.3641 -31.3610 -31.3487 -31.3479 1.2164 1.2168 1.2218 1.2250 2.0267 2.0297 2.0673 2.0705 2.0897 2.0926 9.4649 9.4661 11.2059 11.2121 12.1601 12.1667 13.2856 13.2897 13.4302 13.4355 13.7955 13.8080 14.1280 14.1502 14.2942 14.3322 14.4375 14.4897 14.7974 14.8246 14.8780 14.9185 15.2701 15.2960 15.6748 15.6794 15.7154 15.7337 16.0641 16.1045 16.2570 16.2661 16.3421 16.3637 16.9408 16.9501 17.4956 17.4981 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 0.9986 0.9981 0.9733 0.9050 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 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0672 -63.0672 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8209 -32.8185 -32.5724 -32.5691 -31.6247 -31.6242 -31.6077 -31.6040 -31.3640 -31.3614 -31.3478 -31.3475 1.2171 1.2189 1.2205 1.2238 2.0280 2.0307 2.0684 2.0706 2.0868 2.0901 9.0259 9.0268 11.5214 11.5259 12.2094 12.2151 13.1040 13.1124 13.3771 13.3898 13.7989 13.8110 14.1189 14.1367 14.3397 14.3634 14.4298 14.4380 14.7011 14.7926 14.9678 14.9758 15.1346 15.1906 15.7083 15.7235 15.7646 15.7718 16.0099 16.0529 16.3649 16.3697 16.8197 16.8286 17.0209 17.0299 18.3919 18.3938 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 0.9840 0.9527 0.4947 0.3660 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 ( 4723 PWs) bands (ev): -75.8333 -75.8333 -63.0688 -63.0688 -62.7964 -62.7964 -41.5138 -41.5137 -39.7793 -39.7792 -39.7792 -39.7791 -32.8221 -32.8208 -32.5685 -32.5667 -31.6241 -31.6241 -31.6098 -31.6080 -31.3611 -31.3599 -31.3483 -31.3483 1.2146 1.2161 1.2204 1.2212 2.0256 2.0267 2.0665 2.0668 2.0865 2.0889 8.1814 8.1816 11.6995 11.6995 12.8844 12.8879 12.9441 12.9528 13.5885 13.6115 13.8643 13.8738 13.9062 13.9070 14.1407 14.1640 14.3867 14.3893 14.8202 14.8816 15.1108 15.1513 15.1898 15.1931 15.7812 15.7844 15.8419 15.8467 16.0362 16.0374 16.3122 16.3145 17.1903 17.1927 18.4049 18.4069 19.7695 19.7701 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 0.2244 0.1862 0.0033 0.0023 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 ( 4714 PWs) bands (ev): -75.8330 -75.8330 -63.0676 -63.0676 -62.7953 -62.7953 -41.5137 -41.5137 -39.7791 -39.7791 -39.7791 -39.7791 -32.8208 -32.8208 -32.5687 -32.5687 -31.6252 -31.6252 -31.6067 -31.6067 -31.3621 -31.3621 -31.3472 -31.3472 1.2163 1.2172 1.2229 1.2229 2.0277 2.0277 2.0651 2.0651 2.0956 2.0968 8.7177 8.7177 10.7641 10.7641 12.9291 12.9291 12.9685 12.9757 13.7799 13.7799 13.8330 13.8383 13.8383 13.8405 14.2939 14.3034 14.3636 14.3636 14.9471 14.9471 15.0151 15.0204 15.0651 15.0651 15.8742 15.8776 15.9136 15.9136 16.0997 16.0997 16.1308 16.1322 16.5599 16.5599 20.3368 20.3368 20.4720 20.4729 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 0.0003 0.0002 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 ( 4721 PWs) bands (ev): -75.8331 -75.8331 -63.0683 -63.0683 -62.7961 -62.7961 -41.5138 -41.5137 -39.7792 -39.7792 -39.7792 -39.7791 -32.8214 -32.8201 -32.5698 -32.5680 -31.6243 -31.6240 -31.6089 -31.6068 -31.3620 -31.3605 -31.3482 -31.3480 1.2152 1.2162 1.2216 1.2231 2.0262 2.0274 2.0667 2.0673 2.0904 2.0915 8.5358 8.5361 11.2931 11.2944 12.7387 12.7417 13.1628 13.1679 13.6480 13.6595 13.7873 13.8021 13.9348 13.9359 14.2076 14.2366 14.4200 14.4317 14.8731 14.8827 14.9513 14.9563 15.2335 15.2478 15.7980 15.7985 15.8596 15.8678 16.0470 16.0484 16.1896 16.1939 16.7795 16.7821 18.6763 18.6785 18.7745 18.7750 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 0.0778 0.0751 0.0009 0.0005 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 ( 4734 PWs) bands (ev): -75.8335 -75.8334 -63.0695 -63.0695 -62.7975 -62.7975 -41.5139 -41.5138 -39.7794 -39.7794 -39.7792 -39.7791 -32.8206 -32.8192 -32.5714 -32.5695 -31.6216 -31.6198 -31.6121 -31.6085 -31.3604 -31.3580 -31.3514 -31.3502 1.2121 1.2126 1.2228 1.2243 2.0233 2.0248 2.0668 2.0686 2.0904 2.0912 8.7396 8.7399 11.4371 11.4396 12.8757 12.8798 13.4155 13.4214 13.6173 13.6255 13.8032 13.8196 13.9698 13.9957 14.2580 14.2612 14.4835 14.4976 14.8059 14.8094 14.8869 14.8937 15.3718 15.3728 15.5248 15.5258 15.7624 15.7775 16.0096 16.0101 16.1680 16.1725 16.8778 16.8816 17.1895 17.1922 17.4241 17.4241 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 0.5351 0.2748 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 ( 4756 PWs) bands (ev): -75.8339 -75.8339 -63.0715 -63.0715 -62.7997 -62.7997 -41.5140 -41.5140 -39.7795 -39.7795 -39.7793 -39.7793 -32.8189 -32.8189 -32.5723 -32.5723 -31.6170 -31.6170 -31.6128 -31.6128 -31.3568 -31.3568 -31.3540 -31.3540 1.2103 1.2103 1.2245 1.2245 2.0224 2.0224 2.0642 2.0642 2.0975 2.0975 9.2519 9.2519 11.1217 11.1217 13.0514 13.0514 13.1590 13.1590 13.9226 13.9226 13.9413 13.9413 13.9719 13.9719 14.3931 14.3931 14.5135 14.5135 14.9082 14.9082 14.9544 14.9544 15.1932 15.1932 15.3991 15.3991 15.6776 15.6776 15.9541 15.9541 16.0791 16.0791 16.5972 16.5972 16.6249 16.6249 16.6368 16.6368 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 0.9983 0.9983 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 ( 4712 PWs) bands (ev): -75.8328 -75.8328 -63.0667 -63.0667 -62.7953 -62.7953 -41.5137 -41.5136 -39.7793 -39.7793 -39.7791 -39.7790 -32.8193 -32.8177 -32.5741 -32.5718 -31.6212 -31.6184 -31.6116 -31.6065 -31.3616 -31.3581 -31.3521 -31.3502 1.2123 1.2126 1.2233 1.2254 2.0234 2.0256 2.0640 2.0664 2.0958 2.0977 9.6233 9.6241 11.0968 11.1014 12.5820 12.5847 13.0476 13.0477 13.8442 13.8685 14.0195 14.0235 14.0778 14.0798 14.2337 14.2591 14.4189 14.4418 14.8916 14.8973 14.9371 14.9421 15.3842 15.3888 15.4488 15.4503 15.6397 15.6752 16.0488 16.0570 16.2558 16.3000 16.3589 16.3709 16.3968 16.4342 16.5085 16.5156 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 0.9999 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4706 PWs) bands (ev): -75.8327 -75.8327 -63.0662 -63.0662 -62.7945 -62.7945 -41.5137 -41.5136 -39.7792 -39.7792 -39.7791 -39.7789 -32.8202 -32.8178 -32.5736 -32.5703 -31.6241 -31.6228 -31.6081 -31.6036 -31.3641 -31.3610 -31.3487 -31.3479 1.2164 1.2168 1.2218 1.2250 2.0267 2.0297 2.0673 2.0705 2.0897 2.0926 9.4649 9.4661 11.2059 11.2121 12.1601 12.1667 13.2856 13.2897 13.4302 13.4355 13.7955 13.8080 14.1280 14.1502 14.2942 14.3322 14.4375 14.4897 14.7974 14.8246 14.8780 14.9185 15.2701 15.2960 15.6748 15.6794 15.7154 15.7337 16.0641 16.1045 16.2570 16.2661 16.3421 16.3637 16.9408 16.9501 17.4956 17.4981 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 0.9986 0.9981 0.9733 0.9050 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 ( 4735 PWs) bands (ev): -75.8334 -75.8334 -63.0694 -63.0694 -62.7974 -62.7974 -41.5139 -41.5138 -39.7793 -39.7793 -39.7792 -39.7791 -32.8209 -32.8193 -32.5713 -32.5690 -31.6252 -31.6250 -31.6070 -31.6046 -31.3637 -31.3621 -31.3474 -31.3473 1.2173 1.2178 1.2223 1.2241 2.0282 2.0299 2.0666 2.0672 2.0937 2.0946 9.1272 9.1280 10.6726 10.6731 12.7235 12.7249 13.0439 13.0476 13.5952 13.6084 13.8033 13.8146 13.9188 13.9270 14.3633 14.3762 14.4428 14.4520 14.8280 14.8766 14.9197 14.9210 15.1145 15.1470 15.8276 15.8307 15.8835 15.8844 16.0145 16.0349 16.1779 16.1811 16.3876 16.3952 18.3856 18.3884 19.0319 19.0325 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 0.0094 0.0076 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4719 PWs) bands (ev): -75.8332 -75.8332 -63.0688 -63.0688 -62.7957 -62.7957 -41.5138 -41.5137 -39.7792 -39.7792 -39.7791 -39.7791 -32.8232 -32.8226 -32.5652 -32.5644 -31.6220 -31.6216 -31.6143 -31.6132 -31.3572 -31.3564 -31.3505 -31.3502 1.2109 1.2121 1.2181 1.2187 2.0214 2.0218 2.0669 2.0671 2.0787 2.0807 7.5574 7.5574 12.1324 12.1326 13.0760 13.0901 13.2148 13.2273 13.6522 13.6725 13.7448 13.7498 13.8139 13.8422 14.1639 14.1703 14.2734 14.2783 15.1002 15.1073 15.2355 15.2362 15.4014 15.4043 15.6900 15.6915 15.8417 15.8546 16.0981 16.0998 16.2876 16.2885 18.0724 18.0742 19.0258 19.0260 19.2283 19.2317 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 0.9958 0.9953 0.0034 0.0013 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 ( 4759 PWs) bands (ev): -75.8342 -75.8342 -63.0730 -63.0730 -62.7999 -62.7999 -41.5141 -41.5140 -39.7794 -39.7794 -39.7794 -39.7793 -32.8241 -32.8235 -32.5637 -32.5629 -31.6224 -31.6224 -31.6150 -31.6143 -31.3567 -31.3562 -31.3502 -31.3502 1.2107 1.2125 1.2155 1.2159 2.0206 2.0209 2.0652 2.0655 2.0755 2.0781 7.3108 7.3108 12.4460 12.4515 12.8368 12.8453 13.2705 13.2740 13.4845 13.5062 13.8011 13.8225 13.9456 13.9536 14.0019 14.0103 14.2578 14.2591 15.1890 15.2275 15.2796 15.3072 15.4348 15.4477 15.7215 15.7281 15.8496 15.8611 16.1268 16.1320 16.3112 16.3125 18.6818 18.6901 18.8056 18.8169 20.7134 20.7153 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 0.9589 0.9349 0.0019 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4734 PWs) bands (ev): -75.8335 -75.8335 -63.0698 -63.0698 -62.7975 -62.7975 -41.5139 -41.5138 -39.7794 -39.7793 -39.7792 -39.7791 -32.8218 -32.8204 -32.5693 -32.5673 -31.6230 -31.6223 -31.6113 -31.6087 -31.3605 -31.3587 -31.3496 -31.3492 1.2131 1.2142 1.2211 1.2224 2.0241 2.0256 2.0683 2.0694 2.0850 2.0863 8.2551 8.2553 11.7527 11.7542 12.9705 12.9770 13.1033 13.1124 13.5389 13.5612 13.8769 13.8853 13.9910 14.0088 14.0326 14.0390 14.4492 14.4689 14.7848 14.8515 15.0158 15.0589 15.2934 15.3039 15.6464 15.6622 15.8124 15.8387 16.0278 16.0440 16.2778 16.2847 17.5281 17.5312 17.5931 17.6006 18.2695 18.2713 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 0.9998 0.9995 0.0283 0.0042 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 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0671 -63.0671 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8206 -32.8184 -32.5727 -32.5695 -31.6244 -31.6238 -31.6080 -31.6040 -31.3639 -31.3612 -31.3481 -31.3477 1.2166 1.2177 1.2214 1.2243 2.0267 2.0298 2.0687 2.0711 2.0893 2.0898 9.1714 9.1723 11.2332 11.2367 12.3939 12.3994 13.1524 13.1607 13.4491 13.4665 13.9116 13.9243 13.9578 13.9813 14.2255 14.2610 14.5413 14.6124 14.7239 14.7684 14.9097 14.9514 15.2195 15.2406 15.7004 15.7107 15.8165 15.8299 16.0265 16.0649 16.2294 16.2387 16.5063 16.5149 17.3748 17.3897 17.6436 17.6536 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 0.9910 0.9810 0.0212 0.0080 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 ( 4721 PWs) bands (ev): -75.8331 -75.8331 -63.0683 -63.0683 -62.7961 -62.7961 -41.5138 -41.5137 -39.7792 -39.7792 -39.7792 -39.7791 -32.8214 -32.8201 -32.5698 -32.5680 -31.6243 -31.6240 -31.6089 -31.6068 -31.3620 -31.3605 -31.3482 -31.3480 1.2152 1.2162 1.2216 1.2231 2.0262 2.0274 2.0667 2.0673 2.0904 2.0915 8.5358 8.5361 11.2931 11.2944 12.7387 12.7417 13.1628 13.1679 13.6480 13.6595 13.7873 13.8021 13.9348 13.9359 14.2076 14.2366 14.4200 14.4317 14.8731 14.8827 14.9513 14.9563 15.2335 15.2478 15.7980 15.7985 15.8596 15.8678 16.0470 16.0484 16.1896 16.1939 16.7795 16.7821 18.6763 18.6785 18.7745 18.7750 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 0.0778 0.0751 0.0009 0.0005 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 ( 4723 PWs) bands (ev): -75.8333 -75.8333 -63.0688 -63.0688 -62.7964 -62.7964 -41.5138 -41.5137 -39.7793 -39.7792 -39.7792 -39.7791 -32.8221 -32.8208 -32.5685 -32.5667 -31.6241 -31.6241 -31.6098 -31.6080 -31.3611 -31.3599 -31.3483 -31.3483 1.2146 1.2161 1.2204 1.2212 2.0256 2.0267 2.0665 2.0668 2.0865 2.0889 8.1814 8.1816 11.6995 11.6995 12.8844 12.8879 12.9441 12.9528 13.5885 13.6115 13.8643 13.8738 13.9062 13.9070 14.1407 14.1640 14.3867 14.3893 14.8202 14.8816 15.1108 15.1513 15.1898 15.1931 15.7812 15.7844 15.8419 15.8467 16.0362 16.0374 16.3122 16.3145 17.1903 17.1927 18.4049 18.4069 19.7695 19.7701 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 0.2244 0.1862 0.0033 0.0023 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 ( 4734 PWs) bands (ev): -75.8335 -75.8335 -63.0698 -63.0698 -62.7975 -62.7975 -41.5139 -41.5138 -39.7794 -39.7793 -39.7792 -39.7791 -32.8218 -32.8204 -32.5693 -32.5673 -31.6230 -31.6223 -31.6113 -31.6087 -31.3605 -31.3587 -31.3496 -31.3492 1.2131 1.2142 1.2211 1.2224 2.0241 2.0256 2.0683 2.0694 2.0850 2.0863 8.2551 8.2553 11.7527 11.7542 12.9705 12.9770 13.1033 13.1124 13.5389 13.5612 13.8769 13.8853 13.9910 14.0088 14.0326 14.0390 14.4492 14.4689 14.7848 14.8515 15.0158 15.0589 15.2934 15.3039 15.6464 15.6622 15.8124 15.8387 16.0278 16.0440 16.2778 16.2847 17.5281 17.5312 17.5931 17.6006 18.2695 18.2713 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 0.9998 0.9995 0.0283 0.0042 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 ( 4734 PWs) bands (ev): -75.8335 -75.8334 -63.0695 -63.0695 -62.7975 -62.7975 -41.5139 -41.5138 -39.7794 -39.7794 -39.7792 -39.7791 -32.8206 -32.8192 -32.5714 -32.5695 -31.6216 -31.6198 -31.6121 -31.6085 -31.3604 -31.3580 -31.3514 -31.3502 1.2121 1.2126 1.2228 1.2243 2.0233 2.0248 2.0668 2.0686 2.0904 2.0912 8.7396 8.7399 11.4371 11.4396 12.8757 12.8798 13.4155 13.4214 13.6173 13.6255 13.8032 13.8196 13.9698 13.9957 14.2580 14.2612 14.4835 14.4976 14.8059 14.8094 14.8869 14.8937 15.3718 15.3728 15.5248 15.5258 15.7624 15.7775 16.0096 16.0101 16.1680 16.1725 16.8778 16.8816 17.1895 17.1922 17.4241 17.4241 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 0.5351 0.2748 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 ( 4725 PWs) bands (ev): -75.8332 -75.8332 -63.0682 -63.0682 -62.7965 -62.7965 -41.5139 -41.5137 -39.7794 -39.7793 -39.7792 -39.7791 -32.8199 -32.8178 -32.5739 -32.5709 -31.6227 -31.6206 -31.6102 -31.6050 -31.3629 -31.3594 -31.3505 -31.3491 1.2139 1.2145 1.2226 1.2251 2.0240 2.0272 2.0665 2.0701 2.0917 2.0934 9.4173 9.4182 11.2986 11.3045 12.5513 12.5555 12.9908 12.9924 13.7286 13.7448 13.9134 13.9171 14.0436 14.0548 14.2218 14.2449 14.4076 14.4862 14.8013 14.8111 14.9367 14.9569 15.3277 15.3466 15.5579 15.5835 15.7282 15.7606 16.0550 16.0852 16.1475 16.1838 16.4791 16.4994 16.6007 16.6150 16.7351 16.7386 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 0.9341 0.5680 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 ( 4718 PWs) bands (ev): -75.8330 -75.8330 -63.0673 -63.0673 -62.7959 -62.7958 -41.5138 -41.5136 -39.7794 -39.7793 -39.7791 -39.7790 -32.8200 -32.8173 -32.5746 -32.5708 -31.6241 -31.6228 -31.6081 -31.6026 -31.3648 -31.3610 -31.3487 -31.3479 1.2168 1.2184 1.2205 1.2247 2.0255 2.0299 2.0693 2.0746 2.0873 2.0899 9.6472 9.6487 11.6176 11.6690 11.7989 11.8495 12.9356 12.9379 13.5943 13.6137 13.8683 13.8806 14.1016 14.1239 14.1357 14.1608 14.4784 14.5725 14.8011 14.8333 14.9493 14.9596 15.2683 15.2932 15.6633 15.6979 15.7533 15.7601 16.0261 16.0792 16.2421 16.2537 16.3850 16.4132 16.5591 16.5778 16.7920 16.8004 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 0.9994 0.9925 0.6927 0.5769 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 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0671 -63.0671 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8206 -32.8184 -32.5727 -32.5695 -31.6244 -31.6238 -31.6080 -31.6040 -31.3639 -31.3612 -31.3481 -31.3477 1.2166 1.2177 1.2214 1.2243 2.0267 2.0298 2.0687 2.0711 2.0893 2.0898 9.1714 9.1723 11.2332 11.2367 12.3939 12.3994 13.1524 13.1607 13.4491 13.4665 13.9116 13.9243 13.9578 13.9813 14.2255 14.2610 14.5413 14.6124 14.7239 14.7684 14.9097 14.9514 15.2195 15.2406 15.7004 15.7107 15.8165 15.8299 16.0265 16.0649 16.2294 16.2387 16.5063 16.5149 17.3748 17.3897 17.6436 17.6536 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 0.9910 0.9810 0.0212 0.0080 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 ( 4735 PWs) bands (ev): -75.8334 -75.8334 -63.0694 -63.0694 -62.7974 -62.7974 -41.5139 -41.5138 -39.7793 -39.7793 -39.7792 -39.7791 -32.8209 -32.8193 -32.5713 -32.5690 -31.6252 -31.6250 -31.6070 -31.6046 -31.3637 -31.3621 -31.3474 -31.3473 1.2173 1.2178 1.2223 1.2241 2.0282 2.0299 2.0666 2.0672 2.0937 2.0946 9.1272 9.1280 10.6726 10.6731 12.7235 12.7249 13.0439 13.0476 13.5952 13.6084 13.8033 13.8146 13.9188 13.9270 14.3633 14.3762 14.4428 14.4520 14.8280 14.8766 14.9197 14.9210 15.1145 15.1470 15.8276 15.8307 15.8835 15.8844 16.0145 16.0349 16.1779 16.1811 16.3876 16.3952 18.3856 18.3884 19.0319 19.0325 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 0.0094 0.0076 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0671 -63.0671 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8206 -32.8184 -32.5727 -32.5695 -31.6244 -31.6238 -31.6080 -31.6040 -31.3639 -31.3612 -31.3481 -31.3477 1.2166 1.2177 1.2214 1.2243 2.0267 2.0298 2.0687 2.0711 2.0893 2.0898 9.1714 9.1723 11.2332 11.2367 12.3939 12.3994 13.1524 13.1607 13.4491 13.4665 13.9116 13.9243 13.9578 13.9813 14.2255 14.2610 14.5413 14.6124 14.7239 14.7684 14.9097 14.9514 15.2195 15.2406 15.7004 15.7107 15.8165 15.8299 16.0265 16.0649 16.2294 16.2387 16.5063 16.5149 17.3748 17.3897 17.6436 17.6536 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 0.9910 0.9810 0.0212 0.0080 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 ( 4725 PWs) bands (ev): -75.8332 -75.8332 -63.0682 -63.0682 -62.7965 -62.7965 -41.5139 -41.5137 -39.7794 -39.7793 -39.7792 -39.7791 -32.8199 -32.8178 -32.5739 -32.5709 -31.6227 -31.6206 -31.6102 -31.6050 -31.3629 -31.3594 -31.3505 -31.3491 1.2139 1.2145 1.2226 1.2251 2.0240 2.0272 2.0665 2.0701 2.0917 2.0934 9.4173 9.4182 11.2986 11.3045 12.5513 12.5555 12.9908 12.9924 13.7286 13.7448 13.9134 13.9171 14.0436 14.0548 14.2218 14.2449 14.4076 14.4862 14.8013 14.8111 14.9367 14.9569 15.3277 15.3466 15.5579 15.5835 15.7282 15.7606 16.0550 16.0852 16.1475 16.1838 16.4791 16.4994 16.6007 16.6150 16.7351 16.7386 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 0.9341 0.5680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4712 PWs) bands (ev): -75.8328 -75.8328 -63.0667 -63.0667 -62.7953 -62.7953 -41.5137 -41.5136 -39.7793 -39.7793 -39.7791 -39.7790 -32.8193 -32.8177 -32.5741 -32.5718 -31.6212 -31.6184 -31.6116 -31.6065 -31.3616 -31.3581 -31.3521 -31.3502 1.2123 1.2126 1.2233 1.2254 2.0234 2.0256 2.0640 2.0664 2.0958 2.0977 9.6233 9.6241 11.0968 11.1014 12.5820 12.5847 13.0476 13.0477 13.8442 13.8685 14.0195 14.0235 14.0778 14.0798 14.2337 14.2591 14.4189 14.4418 14.8916 14.8973 14.9371 14.9421 15.3842 15.3888 15.4488 15.4503 15.6397 15.6752 16.0488 16.0570 16.2558 16.3000 16.3589 16.3709 16.3968 16.4342 16.5085 16.5156 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 0.9999 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4706 PWs) bands (ev): -75.8327 -75.8327 -63.0662 -63.0662 -62.7945 -62.7945 -41.5137 -41.5136 -39.7792 -39.7792 -39.7791 -39.7789 -32.8202 -32.8178 -32.5736 -32.5703 -31.6241 -31.6228 -31.6081 -31.6036 -31.3641 -31.3610 -31.3487 -31.3479 1.2164 1.2168 1.2218 1.2250 2.0267 2.0297 2.0673 2.0705 2.0897 2.0926 9.4649 9.4661 11.2059 11.2121 12.1601 12.1667 13.2856 13.2897 13.4302 13.4355 13.7955 13.8080 14.1280 14.1502 14.2942 14.3322 14.4375 14.4897 14.7974 14.8246 14.8780 14.9185 15.2701 15.2960 15.6748 15.6794 15.7154 15.7337 16.0641 16.1045 16.2570 16.2661 16.3421 16.3637 16.9408 16.9501 17.4956 17.4981 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 0.9986 0.9981 0.9733 0.9050 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 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0671 -63.0671 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8206 -32.8184 -32.5727 -32.5695 -31.6244 -31.6238 -31.6080 -31.6040 -31.3639 -31.3612 -31.3481 -31.3477 1.2166 1.2177 1.2214 1.2243 2.0267 2.0298 2.0687 2.0711 2.0893 2.0898 9.1714 9.1723 11.2332 11.2367 12.3939 12.3994 13.1524 13.1607 13.4491 13.4665 13.9116 13.9243 13.9578 13.9813 14.2255 14.2610 14.5413 14.6124 14.7239 14.7684 14.9097 14.9514 15.2195 15.2406 15.7004 15.7107 15.8165 15.8299 16.0265 16.0649 16.2294 16.2387 16.5063 16.5149 17.3748 17.3897 17.6436 17.6536 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 0.9910 0.9810 0.0212 0.0080 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 ( 4714 PWs) bands (ev): -75.8329 -75.8329 -63.0672 -63.0672 -62.7954 -62.7954 -41.5138 -41.5136 -39.7793 -39.7792 -39.7791 -39.7790 -32.8209 -32.8185 -32.5724 -32.5691 -31.6247 -31.6242 -31.6077 -31.6040 -31.3640 -31.3614 -31.3478 -31.3475 1.2171 1.2189 1.2205 1.2238 2.0280 2.0307 2.0684 2.0706 2.0868 2.0901 9.0259 9.0268 11.5214 11.5259 12.2094 12.2151 13.1040 13.1124 13.3771 13.3898 13.7989 13.8110 14.1189 14.1367 14.3397 14.3634 14.4298 14.4380 14.7011 14.7926 14.9678 14.9758 15.1346 15.1906 15.7083 15.7235 15.7646 15.7718 16.0099 16.0529 16.3649 16.3697 16.8197 16.8286 17.0209 17.0299 18.3919 18.3938 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 0.9840 0.9527 0.4947 0.3660 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 ( 4718 PWs) bands (ev): -75.8330 -75.8330 -63.0673 -63.0673 -62.7959 -62.7958 -41.5138 -41.5136 -39.7794 -39.7793 -39.7791 -39.7790 -32.8200 -32.8173 -32.5746 -32.5708 -31.6241 -31.6228 -31.6081 -31.6026 -31.3648 -31.3610 -31.3487 -31.3479 1.2168 1.2184 1.2205 1.2247 2.0255 2.0299 2.0693 2.0746 2.0873 2.0899 9.6472 9.6487 11.6176 11.6690 11.7989 11.8495 12.9356 12.9379 13.5943 13.6137 13.8683 13.8806 14.1016 14.1239 14.1357 14.1608 14.4784 14.5725 14.8011 14.8333 14.9493 14.9596 15.2683 15.2932 15.6633 15.6979 15.7533 15.7601 16.0261 16.0792 16.2421 16.2537 16.3850 16.4132 16.5591 16.5778 16.7920 16.8004 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 0.9994 0.9925 0.6927 0.5769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7643 ev ! total energy = -830.75094090 Ry Harris-Foulkes estimate = -830.75094090 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -359.21893561 Ry hartree contribution = 215.96573890 Ry xc contribution = -120.50694620 Ry ewald contribution = -566.99021299 Ry smearing contrib. (-TS) = -0.00058500 Ry convergence has been achieved in 15 iterations Writing output data file Mn2InCo.save init_run : 6.47s CPU 3.42s WALL ( 1 calls) electrons : 264.80s CPU 138.80s WALL ( 1 calls) Called by init_run: wfcinit : 5.79s CPU 3.04s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 227.29s CPU 118.90s WALL ( 15 calls) sum_band : 34.26s CPU 18.12s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 16 calls) v_h : 0.02s CPU 0.00s WALL ( 16 calls) v_xc : 0.16s CPU 0.09s WALL ( 16 calls) newd : 3.24s CPU 1.75s WALL ( 16 calls) mix_rho : 0.06s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.40s WALL ( 1364 calls) cegterg : 219.89s CPU 115.13s WALL ( 660 calls) Called by sum_band: sum_band:bec : 2.58s CPU 1.31s WALL ( 660 calls) addusdens : 0.48s CPU 0.32s WALL ( 15 calls) Called by *egterg: h_psi : 147.06s CPU 77.89s WALL ( 2182 calls) s_psi : 5.18s CPU 2.63s WALL ( 2182 calls) g_psi : 0.19s CPU 0.11s WALL ( 1478 calls) cdiaghg : 51.16s CPU 26.25s WALL ( 2138 calls) cegterg:over : 7.87s CPU 4.02s WALL ( 1478 calls) cegterg:upda : 5.08s CPU 2.60s WALL ( 1478 calls) cegterg:last : 2.24s CPU 1.20s WALL ( 660 calls) cdiaghg:chol : 2.81s CPU 1.47s WALL ( 2138 calls) cdiaghg:inve : 1.73s CPU 0.89s WALL ( 2138 calls) cdiaghg:para : 3.06s CPU 1.57s WALL ( 4276 calls) Called by h_psi: h_psi:vloc : 126.77s CPU 67.42s WALL ( 2182 calls) h_psi:vnl : 19.88s CPU 10.25s WALL ( 2182 calls) add_vuspsi : 12.15s CPU 6.21s WALL ( 2182 calls) General routines calbec : 10.66s CPU 5.56s WALL ( 2842 calls) fft : 0.20s CPU 0.11s WALL ( 300 calls) fftw : 143.60s CPU 76.55s WALL ( 555588 calls) Parallel routines fft_scatter : 71.35s CPU 37.71s WALL ( 555888 calls) PWSCF : 4m35.74s CPU 2m29.17s WALL This run was terminated on: 15:43:43 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=