Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:36 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 57 43 12 1743 1129 176 Max 58 44 13 1750 1156 180 Sum 2077 1573 451 62847 41151 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.4494 a.u. unit-cell volume = 426.5480 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 8.449434 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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) Sn 14.00 118.71000 Sn( 1.00) Au 11.00 196.96660 Au( 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: 62847 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41151 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 304, 48) NL pseudopotentials 0.24 Mb ( 152, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1747) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 304, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.15 Mb ( 102, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 39.99828, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 13.9 secs total energy = -452.44721543 Ry Harris-Foulkes estimate = -452.84576439 Ry estimated scf accuracy < 0.52215108 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 23.2 secs total energy = -452.08632471 Ry Harris-Foulkes estimate = -453.25279158 Ry estimated scf accuracy < 4.32989453 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.8 total cpu time spent up to now is 32.6 secs total energy = -452.53907462 Ry Harris-Foulkes estimate = -452.88612309 Ry estimated scf accuracy < 1.68040562 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs total energy = -452.72018902 Ry Harris-Foulkes estimate = -452.72424982 Ry estimated scf accuracy < 0.02440212 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 3.2 total cpu time spent up to now is 47.4 secs total energy = -452.72554561 Ry Harris-Foulkes estimate = -452.72613131 Ry estimated scf accuracy < 0.00135791 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.9 total cpu time spent up to now is 55.2 secs total energy = -452.72575073 Ry Harris-Foulkes estimate = -452.72577638 Ry estimated scf accuracy < 0.00005081 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 4.0 total cpu time spent up to now is 64.6 secs total energy = -452.72577350 Ry Harris-Foulkes estimate = -452.72577679 Ry estimated scf accuracy < 0.00000737 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 71.8 secs total energy = -452.72577503 Ry Harris-Foulkes estimate = -452.72577559 Ry estimated scf accuracy < 0.00000197 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 1.1 total cpu time spent up to now is 77.7 secs total energy = -452.72577528 Ry Harris-Foulkes estimate = -452.72577537 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 3.9 total cpu time spent up to now is 86.3 secs total energy = -452.72577536 Ry Harris-Foulkes estimate = -452.72577538 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 92.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5065 PWs) bands (ev): -66.1103 -66.1103 -35.9090 -35.9090 -34.7083 -34.7083 -34.7083 -34.7083 -9.9139 -9.9139 -9.9139 -9.9139 -8.8932 -8.8932 -8.8759 -8.8759 -8.8759 -8.8759 2.0551 2.0551 5.8319 5.8319 5.8319 5.8319 6.8363 6.8363 7.4547 7.4547 7.4547 7.4547 11.1499 11.1499 11.3823 11.3823 11.3823 11.3823 12.1100 12.1100 12.1100 12.1100 14.0794 14.0794 15.0597 15.0597 15.4719 15.4719 15.4720 15.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9617 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5113 PWs) bands (ev): -66.1145 -66.1145 -35.9091 -35.9091 -34.7085 -34.7085 -34.7084 -34.7084 -9.9146 -9.9137 -9.9137 -9.9126 -8.8925 -8.8925 -8.8761 -8.8761 -8.8761 -8.8735 2.2725 2.2725 5.7928 5.8319 5.8319 5.8917 6.8330 6.8330 7.4019 7.4265 7.4265 7.5735 10.7141 10.7141 11.1939 11.1939 11.3114 11.3471 12.0306 12.0686 12.0686 12.0918 13.3380 13.3380 14.9959 14.9959 15.3150 15.3517 15.3517 15.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9981 0.9981 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5132 PWs) bands (ev): -66.1160 -66.1160 -35.9092 -35.9092 -34.7088 -34.7088 -34.7084 -34.7084 -9.9142 -9.9132 -9.9132 -9.9118 -8.8909 -8.8909 -8.8765 -8.8765 -8.8740 -8.8708 2.8543 2.8543 5.7982 5.8686 5.8686 5.9225 6.8563 6.8563 7.3337 7.3337 7.4611 7.6885 9.2658 9.2658 11.0127 11.0127 11.1338 11.2112 12.0052 12.0394 12.0394 12.0711 12.6018 12.6018 14.6936 14.6936 14.8604 14.8604 15.0940 15.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5159 PWs) bands (ev): -66.1185 -66.1185 -35.9092 -35.9092 -34.7090 -34.7090 -34.7085 -34.7085 -9.9130 -9.9128 -9.9128 -9.9119 -8.8896 -8.8896 -8.8769 -8.8769 -8.8712 -8.8697 3.4744 3.4744 5.8422 5.8974 6.1505 6.1505 6.8134 6.8134 7.0835 7.0835 7.6045 7.7112 7.9645 7.9645 10.8592 10.8592 10.9723 11.0180 12.0481 12.0481 12.0593 12.0865 12.2675 12.2675 14.4561 14.4561 14.5704 14.5704 14.9481 14.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9990 0.9929 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5113 PWs) bands (ev): -66.1145 -66.1145 -35.9091 -35.9091 -34.7085 -34.7085 -34.7084 -34.7084 -9.9146 -9.9137 -9.9137 -9.9126 -8.8925 -8.8925 -8.8761 -8.8761 -8.8761 -8.8735 2.2725 2.2725 5.7928 5.8319 5.8319 5.8917 6.8330 6.8330 7.4019 7.4265 7.4265 7.5735 10.7141 10.7141 11.1939 11.1939 11.3114 11.3471 12.0306 12.0686 12.0686 12.0918 13.3380 13.3380 14.9959 14.9959 15.3150 15.3517 15.3517 15.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9981 0.9981 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5105 PWs) bands (ev): -66.1137 -66.1137 -35.9091 -35.9091 -34.7085 -34.7085 -34.7084 -34.7084 -9.9145 -9.9145 -9.9127 -9.9127 -8.8924 -8.8924 -8.8764 -8.8764 -8.8743 -8.8743 2.3455 2.3455 5.7695 5.7695 5.9022 5.9022 6.8323 6.8323 7.3989 7.3989 7.5270 7.5270 10.7566 10.7566 11.1208 11.1208 11.2417 11.2417 12.0281 12.0281 12.0723 12.0723 13.4428 13.4428 14.4198 14.4198 14.5093 14.5093 16.1754 16.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5138 PWs) bands (ev): -66.1166 -66.1166 -35.9092 -35.9091 -34.7088 -34.7087 -34.7085 -34.7085 -9.9145 -9.9141 -9.9127 -9.9115 -8.8913 -8.8911 -8.8764 -8.8758 -8.8743 -8.8717 2.8093 2.8103 5.7343 5.7550 5.9318 5.9714 6.8494 6.8507 7.3666 7.4095 7.4728 7.6562 9.7627 9.8194 10.8770 10.9214 11.0532 11.1039 11.9674 11.9948 12.0161 12.0374 12.8133 12.8525 13.7871 13.9276 14.0117 14.0143 15.8172 16.0126 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 5168 PWs) bands (ev): -66.1194 -66.1194 -35.9093 -35.9092 -34.7090 -34.7090 -34.7086 -34.7086 -9.9139 -9.9137 -9.9125 -9.9109 -8.8900 -8.8896 -8.8766 -8.8763 -8.8720 -8.8703 3.4403 3.4475 5.7950 5.8650 6.0242 6.0682 6.8542 6.9060 7.2452 7.2505 7.6025 7.7247 8.3415 8.3845 10.6037 10.6550 10.8790 10.9143 11.9907 12.0131 12.0161 12.0551 12.3304 12.3643 13.4213 13.5670 13.7947 13.8648 15.5381 15.6087 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5160 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9092 -34.7091 -34.7090 -34.7086 -34.7086 -9.9138 -9.9137 -9.9115 -9.9114 -8.8896 -8.8889 -8.8771 -8.8762 -8.8710 -8.8702 3.6788 3.6916 5.8794 5.8834 6.2380 6.3246 6.7228 6.8198 7.0556 7.0953 7.6850 7.7259 7.8056 7.9662 10.4384 10.4661 10.8490 10.8822 11.9905 12.0266 12.0879 12.0998 12.2108 12.2360 13.2108 13.3295 14.0962 14.1607 15.3860 15.3939 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 0.9999 0.9922 0.9815 0.0150 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5145 PWs) bands (ev): -66.1172 -66.1172 -35.9092 -35.9092 -34.7089 -34.7089 -34.7085 -34.7085 -9.9141 -9.9137 -9.9124 -9.9111 -8.8904 -8.8898 -8.8767 -8.8761 -8.8733 -8.8702 3.2331 3.2378 5.8058 5.8738 5.9087 6.0066 6.8636 6.9076 7.2560 7.2794 7.5453 7.7274 8.8339 8.8354 10.4728 10.4831 10.9872 11.0504 11.9953 11.9968 12.0708 12.1078 12.4620 12.5304 13.2148 13.2982 14.7637 14.8466 15.5425 15.5969 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 0.9978 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5148 PWs) bands (ev): -66.1176 -66.1176 -35.9092 -35.9091 -34.7088 -34.7088 -34.7085 -34.7084 -9.9146 -9.9135 -9.9134 -9.9117 -8.8917 -8.8914 -8.8762 -8.8760 -8.8753 -8.8719 2.6142 2.6148 5.7659 5.8329 5.8393 5.9440 6.8263 6.8564 7.3729 7.4053 7.4300 7.6469 10.0855 10.1880 10.7944 10.8405 11.1882 11.2392 11.9898 12.0288 12.0364 12.0757 12.9585 13.0519 13.6690 13.7308 15.3188 15.4535 15.8297 15.9422 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 0.9999 0.9998 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5132 PWs) bands (ev): -66.1160 -66.1160 -35.9092 -35.9092 -34.7088 -34.7088 -34.7084 -34.7084 -9.9142 -9.9132 -9.9132 -9.9118 -8.8909 -8.8909 -8.8765 -8.8765 -8.8740 -8.8708 2.8543 2.8543 5.7982 5.8686 5.8686 5.9225 6.8563 6.8563 7.3337 7.3337 7.4611 7.6885 9.2658 9.2658 11.0127 11.0127 11.1338 11.2112 12.0052 12.0394 12.0394 12.0711 12.6018 12.6018 14.6936 14.6936 14.8604 14.8604 15.0940 15.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5138 PWs) bands (ev): -66.1166 -66.1166 -35.9092 -35.9091 -34.7088 -34.7087 -34.7085 -34.7085 -9.9145 -9.9141 -9.9127 -9.9115 -8.8913 -8.8911 -8.8764 -8.8758 -8.8743 -8.8717 2.8093 2.8103 5.7343 5.7550 5.9318 5.9714 6.8494 6.8507 7.3666 7.4095 7.4728 7.6562 9.7626 9.8194 10.8770 10.9214 11.0532 11.1039 11.9674 11.9948 12.0161 12.0374 12.8133 12.8525 13.7871 13.9276 14.0117 14.0143 15.8172 16.0125 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 5117 PWs) bands (ev): -66.1145 -66.1145 -35.9091 -35.9091 -34.7087 -34.7087 -34.7085 -34.7085 -9.9146 -9.9146 -9.9116 -9.9116 -8.8910 -8.8910 -8.8759 -8.8759 -8.8724 -8.8724 3.1257 3.1257 5.6641 5.6641 6.0316 6.0316 6.8665 6.8665 7.4204 7.4204 7.6122 7.6122 9.6070 9.6070 10.7918 10.7918 10.9698 10.9698 11.9061 11.9061 11.9318 11.9318 12.9203 12.9203 13.1381 13.1381 13.2007 13.2007 14.7265 14.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 5148 PWs) bands (ev): -66.1175 -66.1175 -35.9093 -35.9092 -34.7090 -34.7089 -34.7086 -34.7086 -9.9145 -9.9141 -9.9123 -9.9106 -8.8903 -8.8901 -8.8765 -8.8755 -8.8715 -8.8712 3.6326 3.6437 5.7099 5.7500 6.0890 6.1356 6.8359 6.9358 7.3966 7.4291 7.6648 7.7123 8.6869 8.6896 10.2912 10.4241 10.7604 10.7661 11.8952 11.9247 11.9346 11.9746 12.3948 12.4515 12.6943 12.7567 12.8110 12.8581 14.8702 15.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 5151 PWs) bands (ev): -66.1178 -66.1178 -35.9093 -35.9092 -34.7090 -34.7089 -34.7087 -34.7086 -9.9145 -9.9142 -9.9118 -9.9103 -8.8895 -8.8889 -8.8772 -8.8746 -8.8720 -8.8704 3.9207 3.9503 5.8478 6.0184 6.1415 6.4455 6.7018 6.9787 7.2646 7.2853 7.5584 7.7623 8.0370 8.1824 9.6194 9.7405 10.6838 10.7284 11.9294 12.0072 12.1061 12.1238 12.1796 12.2256 12.5092 12.5323 12.9729 13.0265 15.2278 15.2891 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 0.9710 0.9007 0.1310 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5160 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9092 -34.7090 -34.7089 -34.7086 -34.7086 -9.9143 -9.9143 -9.9111 -9.9109 -8.8896 -8.8887 -8.8772 -8.8746 -8.8732 -8.8701 3.7230 3.7434 5.8989 5.9574 5.9901 6.2220 6.9361 6.9379 7.0707 7.2134 7.6185 7.7453 8.4211 8.6217 9.5310 9.5676 10.7935 10.8593 11.9768 12.0180 12.1227 12.1524 12.2863 12.4157 12.5243 12.5264 13.7773 13.8313 15.4668 15.4709 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 0.9082 0.5266 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5145 PWs) bands (ev): -66.1172 -66.1172 -35.9092 -35.9092 -34.7089 -34.7089 -34.7085 -34.7085 -9.9141 -9.9137 -9.9124 -9.9111 -8.8904 -8.8898 -8.8767 -8.8761 -8.8733 -8.8702 3.2331 3.2378 5.8058 5.8738 5.9087 6.0066 6.8636 6.9076 7.2560 7.2794 7.5453 7.7274 8.8339 8.8354 10.4728 10.4831 10.9872 11.0504 11.9953 11.9968 12.0708 12.1078 12.4620 12.5304 13.2148 13.2982 14.7637 14.8466 15.5425 15.5969 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 0.9978 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5159 PWs) bands (ev): -66.1185 -66.1185 -35.9092 -35.9092 -34.7090 -34.7090 -34.7085 -34.7085 -9.9130 -9.9128 -9.9128 -9.9119 -8.8896 -8.8896 -8.8769 -8.8769 -8.8712 -8.8697 3.4744 3.4744 5.8422 5.8974 6.1505 6.1505 6.8134 6.8134 7.0835 7.0835 7.6045 7.7112 7.9645 7.9645 10.8592 10.8592 10.9723 11.0180 12.0481 12.0481 12.0593 12.0865 12.2675 12.2675 14.4561 14.4561 14.5704 14.5704 14.9481 14.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9990 0.9929 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5168 PWs) bands (ev): -66.1194 -66.1194 -35.9093 -35.9092 -34.7090 -34.7090 -34.7086 -34.7086 -9.9139 -9.9137 -9.9125 -9.9109 -8.8900 -8.8896 -8.8766 -8.8763 -8.8720 -8.8703 3.4403 3.4475 5.7950 5.8650 6.0242 6.0682 6.8542 6.9060 7.2452 7.2505 7.6025 7.7247 8.3415 8.3845 10.6037 10.6550 10.8790 10.9143 11.9907 12.0131 12.0161 12.0551 12.3304 12.3643 13.4213 13.5670 13.7947 13.8648 15.5381 15.6087 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5148 PWs) bands (ev): -66.1175 -66.1175 -35.9093 -35.9092 -34.7090 -34.7089 -34.7086 -34.7086 -9.9145 -9.9141 -9.9123 -9.9106 -8.8903 -8.8901 -8.8765 -8.8755 -8.8715 -8.8712 3.6326 3.6437 5.7099 5.7500 6.0890 6.1356 6.8359 6.9358 7.3966 7.4291 7.6648 7.7123 8.6869 8.6896 10.2912 10.4241 10.7604 10.7661 11.8952 11.9247 11.9346 11.9746 12.3948 12.4515 12.6943 12.7567 12.8110 12.8581 14.8702 15.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 5161 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9093 -34.7090 -34.7090 -34.7087 -34.7087 -9.9144 -9.9144 -9.9115 -9.9115 -8.8904 -8.8904 -8.8761 -8.8761 -8.8706 -8.8706 3.9292 3.9292 5.7460 5.7460 6.2722 6.2722 6.8123 6.8123 7.5171 7.5171 7.7363 7.7363 8.2028 8.2028 10.5616 10.5616 10.7413 10.7413 11.7694 11.7694 11.8192 11.8192 12.3231 12.3231 12.3570 12.3570 12.4670 12.4670 14.2270 14.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 5158 PWs) bands (ev): -66.1184 -66.1184 -35.9093 -35.9092 -34.7090 -34.7089 -34.7088 -34.7087 -9.9147 -9.9137 -9.9125 -9.9104 -8.8899 -8.8898 -8.8771 -8.8749 -8.8714 -8.8700 4.0444 4.0710 5.8023 5.9412 6.2696 6.5826 6.6413 6.8264 7.4284 7.5945 7.6414 7.7999 7.9010 7.9609 9.9415 10.1034 10.6020 10.6497 11.7982 11.8664 11.9932 12.0390 12.1780 12.2245 12.2686 12.3181 12.3711 12.3941 14.6966 14.8048 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 0.9998 0.1449 0.0055 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5151 PWs) bands (ev): -66.1178 -66.1178 -35.9093 -35.9092 -34.7090 -34.7089 -34.7087 -34.7086 -9.9145 -9.9142 -9.9118 -9.9103 -8.8895 -8.8889 -8.8772 -8.8746 -8.8720 -8.8704 3.9207 3.9503 5.8478 6.0184 6.1415 6.4455 6.7018 6.9787 7.2646 7.2853 7.5584 7.7623 8.0370 8.1824 9.6194 9.7405 10.6838 10.7284 11.9294 12.0072 12.1061 12.1238 12.1796 12.2256 12.5092 12.5323 12.9729 13.0265 15.2278 15.2891 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 0.9710 0.9007 0.1310 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5160 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9092 -34.7091 -34.7090 -34.7086 -34.7086 -9.9138 -9.9137 -9.9115 -9.9114 -8.8896 -8.8889 -8.8771 -8.8762 -8.8710 -8.8702 3.6788 3.6916 5.8794 5.8834 6.2380 6.3246 6.7228 6.8198 7.0556 7.0953 7.6850 7.7259 7.8056 7.9662 10.4384 10.4661 10.8490 10.8822 11.9905 12.0266 12.0879 12.0998 12.2108 12.2360 13.2108 13.3295 14.0962 14.1607 15.3860 15.3939 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 0.9999 0.9922 0.9815 0.0150 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5138 PWs) bands (ev): -66.1166 -66.1166 -35.9092 -35.9091 -34.7088 -34.7087 -34.7085 -34.7085 -9.9145 -9.9141 -9.9127 -9.9115 -8.8913 -8.8911 -8.8764 -8.8758 -8.8743 -8.8717 2.8093 2.8103 5.7343 5.7550 5.9318 5.9714 6.8494 6.8507 7.3666 7.4095 7.4728 7.6562 9.7627 9.8194 10.8770 10.9214 11.0532 11.1039 11.9674 11.9948 12.0161 12.0374 12.8133 12.8525 13.7871 13.9276 14.0117 14.0143 15.8172 16.0125 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5148 PWs) bands (ev): -66.1176 -66.1176 -35.9092 -35.9091 -34.7088 -34.7088 -34.7085 -34.7084 -9.9146 -9.9135 -9.9134 -9.9117 -8.8917 -8.8914 -8.8762 -8.8760 -8.8753 -8.8719 2.6142 2.6148 5.7659 5.8329 5.8393 5.9440 6.8263 6.8564 7.3729 7.4053 7.4300 7.6469 10.0855 10.1880 10.7944 10.8405 11.1882 11.2392 11.9898 12.0288 12.0364 12.0757 12.9585 13.0519 13.6690 13.7308 15.3188 15.4535 15.8297 15.9422 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 0.9999 0.9998 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5150 PWs) bands (ev): -66.1177 -66.1177 -35.9093 -35.9092 -34.7089 -34.7089 -34.7086 -34.7086 -9.9144 -9.9141 -9.9125 -9.9107 -8.8905 -8.8900 -8.8765 -8.8755 -8.8732 -8.8708 3.3101 3.3167 5.7449 5.7632 5.9858 6.0459 6.8626 6.9077 7.3086 7.3833 7.5627 7.7169 9.1177 9.1612 10.2113 10.2975 10.9106 10.9602 11.9713 11.9740 12.0156 12.0607 12.5842 12.7260 12.8069 12.8272 13.5420 13.6975 15.9393 16.2112 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 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 5165 PWs) bands (ev): -66.1192 -66.1192 -35.9093 -35.9092 -34.7090 -34.7090 -34.7087 -34.7086 -9.9144 -9.9140 -9.9120 -9.9103 -8.8895 -8.8889 -8.8771 -8.8750 -8.8719 -8.8706 3.7870 3.8104 5.8710 5.9297 6.0762 6.2767 6.8212 6.9811 7.0780 7.3403 7.6467 7.7334 8.1410 8.3325 9.8022 9.9058 10.7232 10.7671 11.9847 12.0166 12.0513 12.1079 12.2304 12.2759 12.6685 12.7398 13.0398 13.1348 16.2329 16.4065 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 0.9995 0.9669 0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5168 PWs) bands (ev): -66.1194 -66.1194 -35.9093 -35.9092 -34.7090 -34.7090 -34.7086 -34.7086 -9.9139 -9.9137 -9.9125 -9.9109 -8.8900 -8.8896 -8.8766 -8.8763 -8.8720 -8.8703 3.4403 3.4475 5.7950 5.8650 6.0242 6.0682 6.8542 6.9060 7.2452 7.2505 7.6025 7.7247 8.3415 8.3845 10.6037 10.6550 10.8790 10.9143 11.9907 12.0131 12.0161 12.0551 12.3304 12.3643 13.4213 13.5670 13.7947 13.8648 15.5381 15.6087 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 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5145 PWs) bands (ev): -66.1172 -66.1172 -35.9092 -35.9092 -34.7089 -34.7089 -34.7085 -34.7085 -9.9141 -9.9137 -9.9124 -9.9111 -8.8904 -8.8898 -8.8767 -8.8761 -8.8733 -8.8702 3.2331 3.2378 5.8058 5.8738 5.9087 6.0066 6.8636 6.9076 7.2560 7.2794 7.5453 7.7274 8.8339 8.8354 10.4728 10.4831 10.9872 11.0504 11.9953 11.9968 12.0708 12.1078 12.4620 12.5304 13.2148 13.2982 14.7637 14.8466 15.5425 15.5969 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 0.9978 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5150 PWs) bands (ev): -66.1177 -66.1177 -35.9093 -35.9092 -34.7089 -34.7088 -34.7086 -34.7086 -9.9144 -9.9141 -9.9125 -9.9107 -8.8905 -8.8900 -8.8765 -8.8755 -8.8732 -8.8708 3.3101 3.3167 5.7449 5.7632 5.9858 6.0459 6.8626 6.9077 7.3086 7.3833 7.5627 7.7169 9.1176 9.1612 10.2113 10.2975 10.9106 10.9602 11.9713 11.9740 12.0156 12.0607 12.5842 12.7260 12.8069 12.8272 13.5420 13.6975 15.9393 16.2112 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 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 5148 PWs) bands (ev): -66.1175 -66.1175 -35.9093 -35.9092 -34.7090 -34.7089 -34.7086 -34.7086 -9.9145 -9.9141 -9.9123 -9.9106 -8.8903 -8.8901 -8.8765 -8.8755 -8.8715 -8.8712 3.6326 3.6437 5.7099 5.7500 6.0890 6.1356 6.8359 6.9358 7.3966 7.4291 7.6648 7.7123 8.6869 8.6896 10.2912 10.4241 10.7604 10.7661 11.8952 11.9247 11.9346 11.9746 12.3948 12.4515 12.6943 12.7567 12.8110 12.8581 14.8702 15.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 5155 PWs) bands (ev): -66.1182 -66.1182 -35.9093 -35.9092 -34.7090 -34.7089 -34.7087 -34.7086 -9.9147 -9.9136 -9.9128 -9.9100 -8.8897 -8.8895 -8.8772 -8.8744 -8.8716 -8.8708 3.9551 3.9859 5.8300 5.9359 6.1265 6.3713 6.7526 6.9833 7.3027 7.4679 7.7176 7.7532 8.1279 8.2964 9.7069 9.9220 10.5733 10.5886 11.9031 11.9480 11.9953 12.0495 12.2181 12.2841 12.3145 12.3440 12.4401 12.4549 15.5239 15.7091 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 0.9995 0.0088 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5164 PWs) bands (ev): -66.1192 -66.1192 -35.9094 -35.9092 -34.7090 -34.7089 -34.7088 -34.7087 -9.9148 -9.9140 -9.9123 -9.9098 -8.8892 -8.8889 -8.8775 -8.8731 -8.8728 -8.8708 4.0130 4.0554 5.9291 6.0499 6.1478 6.5882 6.6786 6.9996 7.1355 7.4061 7.5575 7.7342 8.2004 8.3427 9.1809 9.4037 10.5420 10.5774 11.9651 12.0378 12.1079 12.1334 12.1525 12.2231 12.2897 12.3395 12.4074 12.4718 16.3245 16.4692 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 0.9998 0.9670 0.8180 0.5242 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5165 PWs) bands (ev): -66.1192 -66.1192 -35.9093 -35.9092 -34.7090 -34.7090 -34.7087 -34.7086 -9.9144 -9.9140 -9.9119 -9.9103 -8.8895 -8.8889 -8.8771 -8.8750 -8.8719 -8.8706 3.7870 3.8104 5.8710 5.9297 6.0762 6.2767 6.8212 6.9811 7.0780 7.3403 7.6467 7.7334 8.1410 8.3325 9.8022 9.9058 10.7232 10.7671 11.9847 12.0166 12.0513 12.1079 12.2304 12.2759 12.6685 12.7398 13.0398 13.1348 16.2329 16.4065 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 0.9995 0.9669 0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5160 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9092 -34.7091 -34.7090 -34.7086 -34.7086 -9.9138 -9.9137 -9.9115 -9.9114 -8.8896 -8.8889 -8.8771 -8.8762 -8.8710 -8.8702 3.6788 3.6916 5.8794 5.8834 6.2380 6.3246 6.7228 6.8198 7.0556 7.0953 7.6850 7.7259 7.8056 7.9662 10.4384 10.4661 10.8490 10.8822 11.9905 12.0266 12.0879 12.0998 12.2108 12.2360 13.2108 13.3295 14.0962 14.1607 15.3860 15.3939 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 0.9999 0.9922 0.9815 0.0150 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5165 PWs) bands (ev): -66.1192 -66.1192 -35.9093 -35.9092 -34.7090 -34.7090 -34.7087 -34.7086 -9.9144 -9.9140 -9.9120 -9.9103 -8.8895 -8.8889 -8.8771 -8.8750 -8.8719 -8.8706 3.7870 3.8104 5.8710 5.9297 6.0762 6.2767 6.8212 6.9811 7.0780 7.3403 7.6467 7.7334 8.1410 8.3325 9.8022 9.9058 10.7232 10.7671 11.9847 12.0166 12.0513 12.1079 12.2304 12.2759 12.6685 12.7398 13.0398 13.1348 16.2329 16.4065 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 0.9995 0.9669 0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5155 PWs) bands (ev): -66.1182 -66.1182 -35.9093 -35.9092 -34.7090 -34.7089 -34.7087 -34.7086 -9.9147 -9.9136 -9.9128 -9.9100 -8.8897 -8.8895 -8.8772 -8.8744 -8.8716 -8.8708 3.9551 3.9859 5.8300 5.9359 6.1265 6.3713 6.7526 6.9833 7.3027 7.4679 7.7176 7.7532 8.1279 8.2964 9.7069 9.9220 10.5733 10.5886 11.9031 11.9480 11.9953 12.0495 12.2181 12.2841 12.3145 12.3440 12.4401 12.4549 15.5239 15.7091 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 0.9995 0.0088 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5158 PWs) bands (ev): -66.1184 -66.1184 -35.9093 -35.9092 -34.7090 -34.7089 -34.7088 -34.7087 -9.9147 -9.9137 -9.9125 -9.9104 -8.8899 -8.8898 -8.8771 -8.8749 -8.8714 -8.8700 4.0444 4.0710 5.8023 5.9412 6.2696 6.5826 6.6413 6.8264 7.4284 7.5944 7.6414 7.7999 7.9010 7.9609 9.9415 10.1034 10.6020 10.6497 11.7982 11.8664 11.9932 12.0390 12.1780 12.2245 12.2686 12.3181 12.3711 12.3941 14.6966 14.8048 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 0.9998 0.1449 0.0055 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5151 PWs) bands (ev): -66.1178 -66.1178 -35.9093 -35.9092 -34.7090 -34.7089 -34.7087 -34.7086 -9.9145 -9.9142 -9.9118 -9.9103 -8.8895 -8.8889 -8.8772 -8.8746 -8.8720 -8.8704 3.9207 3.9503 5.8478 6.0184 6.1415 6.4455 6.7018 6.9787 7.2646 7.2853 7.5584 7.7623 8.0370 8.1824 9.6194 9.7405 10.6838 10.7284 11.9294 12.0072 12.1061 12.1238 12.1796 12.2256 12.5092 12.5323 12.9729 13.0265 15.2278 15.2891 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 0.9710 0.9007 0.1310 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5165 PWs) bands (ev): -66.1192 -66.1192 -35.9093 -35.9092 -34.7090 -34.7090 -34.7087 -34.7086 -9.9144 -9.9140 -9.9120 -9.9103 -8.8895 -8.8889 -8.8771 -8.8750 -8.8719 -8.8706 3.7870 3.8104 5.8710 5.9297 6.0762 6.2767 6.8212 6.9811 7.0780 7.3403 7.6467 7.7334 8.1410 8.3325 9.8022 9.9058 10.7232 10.7671 11.9847 12.0166 12.0513 12.1079 12.2304 12.2759 12.6685 12.7398 13.0398 13.1348 16.2329 16.4065 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 0.9995 0.9669 0.0036 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5160 PWs) bands (ev): -66.1187 -66.1187 -35.9093 -35.9092 -34.7090 -34.7089 -34.7086 -34.7086 -9.9143 -9.9143 -9.9111 -9.9109 -8.8896 -8.8887 -8.8772 -8.8746 -8.8732 -8.8701 3.7230 3.7434 5.8989 5.9574 5.9901 6.2220 6.9361 6.9379 7.0707 7.2134 7.6185 7.7453 8.4211 8.6217 9.5310 9.5676 10.7935 10.8593 11.9768 12.0180 12.1227 12.1524 12.2863 12.4157 12.5243 12.5264 13.7773 13.8313 15.4668 15.4709 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 0.9082 0.5266 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5164 PWs) bands (ev): -66.1192 -66.1192 -35.9094 -35.9092 -34.7090 -34.7089 -34.7088 -34.7087 -9.9148 -9.9140 -9.9123 -9.9098 -8.8892 -8.8889 -8.8775 -8.8731 -8.8728 -8.8708 4.0130 4.0554 5.9291 6.0499 6.1478 6.5882 6.6786 6.9996 7.1355 7.4061 7.5575 7.7342 8.2004 8.3427 9.1809 9.4037 10.5420 10.5774 11.9651 12.0378 12.1079 12.1334 12.1525 12.2231 12.2897 12.3395 12.4074 12.4718 16.3245 16.4692 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 0.9998 0.9670 0.8180 0.5242 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1538 ev ! total energy = -452.72577537 Ry Harris-Foulkes estimate = -452.72577537 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.41595557 Ry hartree contribution = 115.25426447 Ry xc contribution = -102.48269975 Ry ewald contribution = -289.08111339 Ry smearing contrib. (-TS) = -0.00027112 Ry convergence has been achieved in 11 iterations Writing output data file MnSnAu.save init_run : 5.84s CPU 3.06s WALL ( 1 calls) electrons : 168.37s CPU 87.48s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 2.48s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 142.11s CPU 73.67s WALL ( 11 calls) sum_band : 23.32s CPU 12.26s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.08s WALL ( 12 calls) newd : 2.80s CPU 1.46s WALL ( 12 calls) mix_rho : 0.18s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.22s WALL ( 1012 calls) cegterg : 137.62s CPU 71.36s WALL ( 484 calls) Called by sum_band: sum_band:bec : 3.46s CPU 1.73s WALL ( 484 calls) addusdens : 1.09s CPU 0.65s WALL ( 11 calls) Called by *egterg: h_psi : 99.17s CPU 51.68s WALL ( 1949 calls) s_psi : 3.14s CPU 1.61s WALL ( 1949 calls) g_psi : 0.10s CPU 0.07s WALL ( 1421 calls) cdiaghg : 28.95s CPU 14.72s WALL ( 1905 calls) cegterg:over : 3.54s CPU 1.84s WALL ( 1421 calls) cegterg:upda : 2.82s CPU 1.53s WALL ( 1421 calls) cegterg:last : 1.09s CPU 0.55s WALL ( 484 calls) cdiaghg:chol : 1.58s CPU 0.83s WALL ( 1905 calls) cdiaghg:inve : 0.83s CPU 0.46s WALL ( 1905 calls) cdiaghg:para : 1.51s CPU 0.75s WALL ( 3810 calls) Called by h_psi: h_psi:vloc : 90.16s CPU 47.09s WALL ( 1949 calls) h_psi:vnl : 8.73s CPU 4.50s WALL ( 1949 calls) add_vuspsi : 5.21s CPU 2.64s WALL ( 1949 calls) General routines calbec : 4.66s CPU 2.44s WALL ( 2433 calls) fft : 0.54s CPU 0.27s WALL ( 356 calls) ffts : 0.10s CPU 0.05s WALL ( 92 calls) fftw : 101.02s CPU 52.84s WALL ( 293796 calls) interpolate : 0.19s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 42.37s CPU 22.08s WALL ( 294244 calls) PWSCF : 2m58.69s CPU 1m36.24s WALL This run was terminated on: 6:12:12 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=