Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:31:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 2100 2100 299 Max 33 33 10 2113 2113 307 Sum 2347 2347 649 151687 151687 21783 bravais-lattice index = 14 lattice parameter (alat) = 10.3217 a.u. unit-cell volume = 1567.7862 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 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)= 10.321683 celldm(2)= 1.000000 celldm(3)= 1.646283 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.646283 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.607429 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2024763), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2024763), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2024763), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2024763), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2024763), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2024763), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2024763), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 151687 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.81 Mb ( 554, 214) NL pseudopotentials 1.79 Mb ( 277, 424) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2102) G-vector shells 0.01 Mb ( 1067) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.24 Mb ( 554, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 2.77 Mb ( 424, 2, 214) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 177.98814, renormalised to 178.00000 Starting wfc are 246 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 75.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 49.8 secs total energy = -2215.67793093 Ry Harris-Foulkes estimate = -2216.97396284 Ry estimated scf accuracy < 1.75074039 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-04, avg # of iterations = 4.2 total cpu time spent up to now is 80.3 secs total energy = -2214.46568309 Ry Harris-Foulkes estimate = -2217.06607356 Ry estimated scf accuracy < 8.27049570 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-04, avg # of iterations = 4.4 total cpu time spent up to now is 111.4 secs total energy = -2214.97368128 Ry Harris-Foulkes estimate = -2217.64246080 Ry estimated scf accuracy < 20.11515679 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-04, avg # of iterations = 5.1 total cpu time spent up to now is 139.0 secs total energy = -2216.20559684 Ry Harris-Foulkes estimate = -2216.44742384 Ry estimated scf accuracy < 0.77187367 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 3.5 total cpu time spent up to now is 162.3 secs total energy = -2216.27145430 Ry Harris-Foulkes estimate = -2216.36560990 Ry estimated scf accuracy < 0.34847366 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 3.4 total cpu time spent up to now is 184.8 secs total energy = -2216.31520414 Ry Harris-Foulkes estimate = -2216.32192341 Ry estimated scf accuracy < 0.03593393 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 3.9 total cpu time spent up to now is 205.2 secs total energy = -2216.31637145 Ry Harris-Foulkes estimate = -2216.31784046 Ry estimated scf accuracy < 0.00558295 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 5.4 total cpu time spent up to now is 231.8 secs total energy = -2216.31695389 Ry Harris-Foulkes estimate = -2216.31727441 Ry estimated scf accuracy < 0.00094839 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 2.5 total cpu time spent up to now is 252.0 secs total energy = -2216.31710322 Ry Harris-Foulkes estimate = -2216.31714458 Ry estimated scf accuracy < 0.00020806 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.9 total cpu time spent up to now is 269.2 secs total energy = -2216.31712025 Ry Harris-Foulkes estimate = -2216.31712358 Ry estimated scf accuracy < 0.00001034 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 3.4 total cpu time spent up to now is 293.3 secs total energy = -2216.31712271 Ry Harris-Foulkes estimate = -2216.31712300 Ry estimated scf accuracy < 0.00000141 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-10, avg # of iterations = 2.1 total cpu time spent up to now is 312.3 secs total energy = -2216.31712282 Ry Harris-Foulkes estimate = -2216.31712288 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.3 total cpu time spent up to now is 331.0 secs total energy = -2216.31712284 Ry Harris-Foulkes estimate = -2216.31712285 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 2.1 total cpu time spent up to now is 350.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18979 PWs) bands (ev): -64.0725 -64.0725 -64.0704 -64.0704 -64.0491 -64.0491 -64.0491 -64.0491 -64.0486 -64.0486 -64.0486 -64.0486 -33.8769 -33.8769 -33.8767 -33.8767 -33.8617 -33.8617 -33.8616 -33.8616 -33.7940 -33.7940 -33.7937 -33.7937 -32.7463 -32.7463 -32.7460 -32.7460 -32.7242 -32.7242 -32.7241 -32.7241 -32.6125 -32.6125 -32.6125 -32.6125 -32.5703 -32.5703 -32.5703 -32.5703 -32.5593 -32.5593 -32.5584 -32.5584 -32.5352 -32.5352 -32.5352 -32.5352 -7.5096 -7.5096 -7.4562 -7.4562 -7.4147 -7.4147 -7.4063 -7.4063 -7.4054 -7.4054 -7.3598 -7.3598 -7.3300 -7.3300 -7.3253 -7.3253 -7.3010 -7.3010 -7.2727 -7.2727 -7.2606 -7.2606 -7.2521 -7.2521 -6.5072 -6.5072 -6.4229 -6.4229 -6.4149 -6.4149 -6.4133 -6.4133 -6.3846 -6.3846 -6.3785 -6.3785 -6.3503 -6.3503 -6.3363 -6.3363 -6.3253 -6.3253 -6.3143 -6.3143 -6.2944 -6.2944 -6.2887 -6.2887 -6.2690 -6.2690 -6.2462 -6.2462 -6.2225 -6.2225 -6.2191 -6.2191 -6.2068 -6.2068 -6.2055 -6.2055 3.4786 3.4786 4.7500 4.7500 6.2157 6.2157 7.6567 7.6567 8.5633 8.5633 9.1334 9.1334 9.8874 9.8874 10.0392 10.0392 10.2269 10.2269 11.1974 11.1974 11.2755 11.2755 11.3135 11.3135 11.4655 11.4655 11.6579 11.6579 11.9126 11.9126 11.9236 11.9236 12.2660 12.2660 12.3892 12.3892 12.3935 12.3935 12.4869 12.4869 12.6057 12.6057 12.6102 12.6102 12.7083 12.7083 12.7230 12.7230 12.7435 12.7435 12.7952 12.7952 12.8350 12.8350 12.8557 12.8557 12.9200 12.9200 14.0388 14.0388 14.0487 14.0487 14.4458 14.4458 14.4800 14.4800 14.4914 14.4914 14.5173 14.5173 14.5577 14.5577 14.5777 14.5777 14.6121 14.6121 14.6279 14.6279 14.6488 14.6488 14.6872 14.6872 14.8510 14.8510 15.5147 15.5147 15.6570 15.6570 15.6606 15.6606 15.8834 15.8834 15.9362 15.9362 15.9381 15.9381 16.9506 16.9506 17.1245 17.1245 17.1328 17.1328 17.2465 17.2465 17.5072 17.5072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.7856 0.7856 0.6126 0.6126 0.1908 0.1908 0.0120 0.0120 0.0028 0.0028 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2025 ( 18924 PWs) bands (ev): -64.0742 -64.0742 -64.0737 -64.0737 -64.0463 -64.0463 -64.0463 -64.0463 -64.0451 -64.0451 -64.0451 -64.0451 -33.8768 -33.8768 -33.8767 -33.8767 -33.8616 -33.8616 -33.8616 -33.8616 -33.7940 -33.7940 -33.7938 -33.7938 -32.7461 -32.7461 -32.7460 -32.7460 -32.7241 -32.7241 -32.7240 -32.7240 -32.6125 -32.6125 -32.6125 -32.6125 -32.5702 -32.5702 -32.5702 -32.5702 -32.5592 -32.5592 -32.5587 -32.5587 -32.5351 -32.5351 -32.5351 -32.5351 -7.5096 -7.5096 -7.4562 -7.4562 -7.4147 -7.4147 -7.4060 -7.4060 -7.4052 -7.4052 -7.3599 -7.3599 -7.3302 -7.3302 -7.3256 -7.3256 -7.2986 -7.2986 -7.2748 -7.2748 -7.2607 -7.2607 -7.2520 -7.2520 -6.5072 -6.5072 -6.4231 -6.4231 -6.4146 -6.4146 -6.4133 -6.4133 -6.3842 -6.3842 -6.3784 -6.3784 -6.3501 -6.3501 -6.3366 -6.3366 -6.3256 -6.3256 -6.3146 -6.3146 -6.2949 -6.2949 -6.2850 -6.2850 -6.2694 -6.2694 -6.2459 -6.2459 -6.2229 -6.2229 -6.2221 -6.2221 -6.2067 -6.2067 -6.2057 -6.2057 3.6554 3.6554 4.3135 4.3135 6.6366 6.6366 7.7213 7.7213 8.6459 8.6459 8.9899 8.9899 9.7001 9.7001 10.1617 10.1617 10.3519 10.3519 10.6576 10.6576 11.2444 11.2444 11.2699 11.2699 11.4498 11.4498 11.4547 11.4547 11.5777 11.5777 12.3164 12.3164 12.3716 12.3716 12.4143 12.4143 12.4616 12.4616 12.4946 12.4946 12.6104 12.6104 12.6248 12.6248 12.7208 12.7208 12.7300 12.7300 12.7446 12.7446 12.8231 12.8231 12.8394 12.8394 12.9224 12.9224 12.9884 12.9884 14.3881 14.3881 14.4084 14.4084 14.4816 14.4816 14.5078 14.5078 14.5710 14.5710 14.5733 14.5733 14.5924 14.5924 14.6031 14.6031 14.6182 14.6182 14.6252 14.6252 14.6550 14.6550 14.6650 14.6650 14.8265 14.8265 15.5380 15.5380 15.6082 15.6082 15.6674 15.6674 15.6786 15.6786 15.9447 15.9447 16.3126 16.3126 16.4511 16.4511 16.5286 16.5286 16.9187 16.9187 17.5603 17.5603 17.7921 17.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9986 0.9986 0.7652 0.7652 0.3210 0.3210 0.0045 0.0045 0.0038 0.0038 0.0009 0.0009 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 18963 PWs) bands (ev): -64.0724 -64.0724 -64.0704 -64.0704 -64.0487 -64.0487 -64.0484 -64.0484 -64.0483 -64.0483 -64.0474 -64.0474 -33.8737 -33.8737 -33.8734 -33.8734 -33.8594 -33.8594 -33.8593 -33.8593 -33.7980 -33.7980 -33.7977 -33.7977 -32.7422 -32.7422 -32.7420 -32.7420 -32.7206 -32.7206 -32.7205 -32.7205 -32.6199 -32.6199 -32.6198 -32.6198 -32.5694 -32.5694 -32.5694 -32.5694 -32.5599 -32.5599 -32.5590 -32.5590 -32.5376 -32.5376 -32.5376 -32.5376 -7.5077 -7.5077 -7.4612 -7.4612 -7.4130 -7.4130 -7.4055 -7.4055 -7.4048 -7.4048 -7.3661 -7.3661 -7.3284 -7.3284 -7.3252 -7.3252 -7.3011 -7.3011 -7.2727 -7.2727 -7.2594 -7.2594 -7.2518 -7.2518 -6.5054 -6.5054 -6.4336 -6.4336 -6.4135 -6.4135 -6.4101 -6.4101 -6.3811 -6.3811 -6.3744 -6.3744 -6.3492 -6.3492 -6.3435 -6.3435 -6.3300 -6.3300 -6.3060 -6.3060 -6.2887 -6.2887 -6.2884 -6.2884 -6.2694 -6.2694 -6.2467 -6.2467 -6.2210 -6.2210 -6.2201 -6.2201 -6.2073 -6.2073 -6.2056 -6.2056 3.6745 3.6745 4.9173 4.9173 6.3911 6.3911 7.4612 7.4612 7.9952 7.9952 8.3709 8.3709 9.7791 9.7791 9.9761 9.9761 10.6227 10.6227 10.9782 10.9782 11.0530 11.0530 11.2604 11.2604 11.6057 11.6057 11.7654 11.7654 11.8752 11.8752 12.0384 12.0384 12.2171 12.2171 12.4089 12.4089 12.5221 12.5221 12.5464 12.5464 12.6388 12.6388 12.7551 12.7551 12.7563 12.7563 12.7969 12.7969 12.8038 12.8038 12.8469 12.8469 12.9626 12.9626 13.0115 13.0115 13.0756 13.0756 14.0540 14.0540 14.0785 14.0785 14.3849 14.3849 14.4751 14.4751 14.4981 14.4981 14.5155 14.5155 14.5207 14.5207 14.5652 14.5652 14.5932 14.5932 14.6422 14.6422 14.6655 14.6655 14.7353 14.7353 14.8170 14.8170 15.6048 15.6048 15.6066 15.6066 15.7477 15.7477 15.7693 15.7693 15.8607 15.8607 16.1187 16.1187 16.7575 16.7575 16.9409 16.9409 17.1080 17.1080 17.4278 17.4278 17.5474 17.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.8395 0.8395 0.4920 0.4920 0.2118 0.2118 0.1555 0.1555 0.0069 0.0069 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2025 ( 18964 PWs) bands (ev): -64.0736 -64.0736 -64.0715 -64.0715 -64.0488 -64.0488 -64.0481 -64.0481 -64.0477 -64.0477 -64.0467 -64.0467 -33.8736 -33.8736 -33.8735 -33.8735 -33.8594 -33.8594 -33.8593 -33.8593 -33.7980 -33.7980 -33.7978 -33.7978 -32.7422 -32.7422 -32.7420 -32.7420 -32.7206 -32.7206 -32.7205 -32.7205 -32.6199 -32.6199 -32.6198 -32.6198 -32.5694 -32.5694 -32.5693 -32.5693 -32.5597 -32.5597 -32.5592 -32.5592 -32.5376 -32.5376 -32.5375 -32.5375 -7.5077 -7.5077 -7.4612 -7.4612 -7.4131 -7.4131 -7.4052 -7.4052 -7.4047 -7.4047 -7.3661 -7.3661 -7.3285 -7.3285 -7.3253 -7.3253 -7.2986 -7.2986 -7.2748 -7.2748 -7.2595 -7.2595 -7.2517 -7.2517 -6.5054 -6.5054 -6.4337 -6.4337 -6.4130 -6.4130 -6.4103 -6.4103 -6.3809 -6.3809 -6.3742 -6.3742 -6.3491 -6.3491 -6.3438 -6.3438 -6.3301 -6.3301 -6.3064 -6.3064 -6.2892 -6.2892 -6.2848 -6.2848 -6.2696 -6.2696 -6.2464 -6.2464 -6.2239 -6.2239 -6.2207 -6.2207 -6.2074 -6.2074 -6.2056 -6.2056 3.8486 3.8486 4.4973 4.4973 6.7575 6.7575 7.5576 7.5576 7.9966 7.9966 8.3798 8.3798 9.5834 9.5834 10.1508 10.1508 10.5042 10.5042 10.6602 10.6602 10.8981 10.8981 10.9634 10.9634 11.5776 11.5776 11.8364 11.8364 12.1754 12.1754 12.2330 12.2330 12.3342 12.3342 12.3939 12.3939 12.4517 12.4517 12.5035 12.5035 12.5998 12.5998 12.6569 12.6569 12.6945 12.6945 12.7748 12.7748 12.8414 12.8414 12.9369 12.9369 12.9627 12.9627 13.0155 13.0155 13.3571 13.3571 14.2815 14.2815 14.3256 14.3256 14.4330 14.4330 14.4655 14.4655 14.5285 14.5285 14.5548 14.5548 14.5661 14.5661 14.5858 14.5858 14.6230 14.6230 14.6414 14.6414 14.6490 14.6490 14.7673 14.7673 14.8427 14.8427 15.4778 15.4778 15.5220 15.5220 15.5858 15.5858 15.6593 15.6593 16.0637 16.0637 16.2451 16.2451 16.6196 16.6196 16.6625 16.6625 16.8627 16.8627 17.0577 17.0577 17.1680 17.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.9139 0.9139 0.0941 0.0941 0.0148 0.0148 0.0065 0.0065 0.0015 0.0015 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 18944 PWs) bands (ev): -64.0675 -64.0675 -64.0670 -64.0670 -64.0519 -64.0519 -64.0510 -64.0510 -64.0476 -64.0476 -64.0473 -64.0473 -33.8690 -33.8690 -33.8689 -33.8689 -33.8503 -33.8503 -33.8502 -33.8502 -33.8087 -33.8087 -33.8085 -33.8085 -32.7362 -32.7362 -32.7360 -32.7360 -32.7070 -32.7070 -32.7070 -32.7070 -32.6393 -32.6393 -32.6393 -32.6393 -32.5672 -32.5672 -32.5671 -32.5671 -32.5602 -32.5602 -32.5597 -32.5597 -32.5432 -32.5432 -32.5431 -32.5431 -7.5022 -7.5022 -7.4725 -7.4725 -7.4080 -7.4080 -7.4045 -7.4045 -7.4034 -7.4034 -7.3796 -7.3796 -7.3261 -7.3261 -7.3245 -7.3245 -7.3012 -7.3012 -7.2725 -7.2725 -7.2569 -7.2569 -7.2514 -7.2514 -6.4992 -6.4992 -6.4542 -6.4542 -6.4092 -6.4092 -6.4009 -6.4009 -6.3823 -6.3823 -6.3683 -6.3683 -6.3627 -6.3627 -6.3460 -6.3460 -6.3174 -6.3174 -6.3015 -6.3015 -6.2878 -6.2878 -6.2812 -6.2812 -6.2686 -6.2686 -6.2471 -6.2471 -6.2222 -6.2222 -6.2181 -6.2181 -6.2081 -6.2081 -6.2069 -6.2069 4.2532 4.2532 5.3828 5.3828 6.4554 6.4554 6.8616 6.8616 7.1402 7.1402 7.8264 7.8264 9.2868 9.2868 9.6744 9.6744 10.4027 10.4027 10.8344 10.8344 11.2025 11.2025 11.3050 11.3050 11.3912 11.3912 11.6684 11.6684 11.7760 11.7760 12.0301 12.0301 12.1824 12.1824 12.4591 12.4591 12.7213 12.7213 12.8080 12.8080 12.8141 12.8141 12.8431 12.8431 12.8697 12.8697 13.0820 13.0820 13.0960 13.0960 13.1562 13.1562 13.2756 13.2756 13.3153 13.3153 13.3937 13.3937 13.9229 13.9229 14.0470 14.0470 14.1670 14.1670 14.2163 14.2163 14.3621 14.3621 14.4350 14.4350 14.5118 14.5118 14.5882 14.5882 14.6364 14.6364 14.6629 14.6629 14.6933 14.6933 14.7595 14.7595 14.9104 14.9104 15.3201 15.3201 15.6209 15.6209 15.6658 15.6658 15.8797 15.8797 16.2963 16.2963 16.4285 16.4285 17.0196 17.0196 17.1091 17.1091 17.1849 17.1849 17.6970 17.6970 17.7896 17.7896 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2025 ( 18937 PWs) bands (ev): -64.0667 -64.0667 -64.0657 -64.0657 -64.0522 -64.0522 -64.0519 -64.0519 -64.0482 -64.0482 -64.0467 -64.0467 -33.8690 -33.8690 -33.8689 -33.8689 -33.8503 -33.8503 -33.8502 -33.8502 -33.8086 -33.8086 -33.8085 -33.8085 -32.7361 -32.7361 -32.7360 -32.7360 -32.7071 -32.7071 -32.7070 -32.7070 -32.6393 -32.6393 -32.6392 -32.6392 -32.5672 -32.5672 -32.5671 -32.5671 -32.5601 -32.5601 -32.5598 -32.5598 -32.5432 -32.5432 -32.5431 -32.5431 -7.5022 -7.5022 -7.4725 -7.4725 -7.4084 -7.4084 -7.4044 -7.4044 -7.4030 -7.4030 -7.3796 -7.3796 -7.3262 -7.3262 -7.3245 -7.3245 -7.2986 -7.2986 -7.2747 -7.2747 -7.2570 -7.2570 -7.2513 -7.2513 -6.4993 -6.4993 -6.4542 -6.4542 -6.4093 -6.4093 -6.4008 -6.4008 -6.3822 -6.3822 -6.3682 -6.3682 -6.3626 -6.3626 -6.3461 -6.3461 -6.3172 -6.3172 -6.3017 -6.3017 -6.2847 -6.2847 -6.2814 -6.2814 -6.2686 -6.2686 -6.2471 -6.2471 -6.2259 -6.2259 -6.2180 -6.2180 -6.2082 -6.2082 -6.2068 -6.2068 4.4208 4.4208 5.0215 5.0215 6.5601 6.5601 6.8915 6.8915 7.1888 7.1888 7.8772 7.8772 9.4763 9.4763 9.8340 9.8340 10.4229 10.4229 10.4369 10.4369 10.9653 10.9653 11.1580 11.1580 11.3109 11.3109 11.6451 11.6451 12.0569 12.0569 12.1383 12.1383 12.2075 12.2075 12.5297 12.5297 12.6565 12.6565 12.7274 12.7274 12.7784 12.7784 12.8834 12.8834 12.9367 12.9367 12.9801 12.9801 13.1016 13.1016 13.1779 13.1779 13.2325 13.2325 13.3112 13.3112 13.7343 13.7343 14.0271 14.0271 14.1304 14.1304 14.1424 14.1424 14.2937 14.2937 14.4639 14.4639 14.5464 14.5464 14.5591 14.5591 14.6043 14.6043 14.6185 14.6185 14.6499 14.6499 14.6790 14.6790 14.8481 14.8481 14.9175 14.9175 15.3319 15.3319 15.5029 15.5029 15.5588 15.5588 15.6695 15.6695 15.9962 15.9962 16.3982 16.3982 16.5706 16.5706 16.7260 16.7260 16.8947 16.8947 17.1668 17.1668 17.8894 17.8894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9230 0.9230 0.0271 0.0271 0.0108 0.0108 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 18968 PWs) bands (ev): -64.0673 -64.0673 -64.0637 -64.0637 -64.0562 -64.0562 -64.0557 -64.0557 -64.0477 -64.0477 -64.0451 -64.0451 -33.8676 -33.8676 -33.8675 -33.8675 -33.8411 -33.8411 -33.8411 -33.8411 -33.8178 -33.8178 -33.8176 -33.8176 -32.7341 -32.7341 -32.7340 -32.7340 -32.6932 -32.6932 -32.6932 -32.6932 -32.6554 -32.6554 -32.6552 -32.6552 -32.5661 -32.5661 -32.5657 -32.5657 -32.5597 -32.5597 -32.5594 -32.5594 -32.5468 -32.5468 -32.5466 -32.5466 -7.4971 -7.4971 -7.4802 -7.4802 -7.4046 -7.4046 -7.4026 -7.4026 -7.4026 -7.4026 -7.3890 -7.3890 -7.3253 -7.3253 -7.3240 -7.3240 -7.3013 -7.3013 -7.2723 -7.2723 -7.2557 -7.2557 -7.2513 -7.2513 -6.4926 -6.4926 -6.4675 -6.4675 -6.4034 -6.4034 -6.3950 -6.3950 -6.3840 -6.3840 -6.3820 -6.3820 -6.3593 -6.3593 -6.3433 -6.3433 -6.3109 -6.3109 -6.3002 -6.3002 -6.2874 -6.2874 -6.2795 -6.2795 -6.2670 -6.2670 -6.2471 -6.2471 -6.2231 -6.2231 -6.2170 -6.2170 -6.2086 -6.2086 -6.2078 -6.2078 5.0975 5.0975 5.2596 5.2596 5.9863 5.9863 6.4907 6.4907 7.2432 7.2432 7.7069 7.7069 8.8098 8.8098 9.5376 9.5376 10.2500 10.2500 10.8019 10.8019 11.1019 11.1019 11.5097 11.5097 11.5239 11.5239 11.6182 11.6182 11.7128 11.7128 11.9263 11.9263 12.0655 12.0655 12.3095 12.3095 12.7967 12.7967 12.8420 12.8420 12.8700 12.8700 12.9251 12.9251 13.0176 13.0176 13.2623 13.2623 13.3777 13.3777 13.4334 13.4334 13.4470 13.4470 13.4900 13.4900 13.5388 13.5388 13.7031 13.7031 13.8800 13.8800 13.9946 13.9946 14.0294 14.0294 14.3591 14.3591 14.4198 14.4198 14.5074 14.5074 14.5445 14.5445 14.5680 14.5680 14.6651 14.6651 14.7022 14.7022 14.7491 14.7491 14.9154 14.9154 15.0932 15.0932 15.6830 15.6830 15.7203 15.7203 16.4899 16.4899 16.5459 16.5459 16.6315 16.6315 16.9967 16.9967 17.1069 17.1069 17.1835 17.1835 17.7766 17.7766 18.0482 18.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.3279 0.3279 0.0309 0.0309 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2025 ( 18942 PWs) bands (ev): -64.0640 -64.0640 -64.0635 -64.0635 -64.0555 -64.0555 -64.0550 -64.0550 -64.0476 -64.0476 -64.0460 -64.0460 -33.8676 -33.8676 -33.8675 -33.8675 -33.8411 -33.8411 -33.8411 -33.8411 -33.8177 -33.8177 -33.8176 -33.8176 -32.7341 -32.7341 -32.7340 -32.7340 -32.6932 -32.6932 -32.6932 -32.6932 -32.6553 -32.6553 -32.6552 -32.6552 -32.5660 -32.5660 -32.5658 -32.5658 -32.5596 -32.5596 -32.5594 -32.5594 -32.5467 -32.5467 -32.5466 -32.5466 -7.4971 -7.4971 -7.4802 -7.4802 -7.4046 -7.4046 -7.4041 -7.4041 -7.4011 -7.4011 -7.3889 -7.3889 -7.3253 -7.3253 -7.3240 -7.3240 -7.2987 -7.2987 -7.2746 -7.2746 -7.2558 -7.2558 -7.2512 -7.2512 -6.4926 -6.4926 -6.4675 -6.4675 -6.4039 -6.4039 -6.3943 -6.3943 -6.3841 -6.3841 -6.3821 -6.3821 -6.3591 -6.3591 -6.3433 -6.3433 -6.3105 -6.3105 -6.3003 -6.3003 -6.2844 -6.2844 -6.2795 -6.2795 -6.2672 -6.2672 -6.2473 -6.2473 -6.2269 -6.2269 -6.2169 -6.2169 -6.2087 -6.2087 -6.2075 -6.2075 5.2660 5.2660 5.3860 5.3860 5.6911 5.6911 6.1848 6.1848 7.2977 7.2977 7.7868 7.7868 9.3958 9.3958 9.6760 9.6760 10.3882 10.3882 10.5850 10.5850 10.6420 10.6420 11.0821 11.0821 11.3993 11.3993 11.6060 11.6060 11.9027 11.9027 12.0130 12.0130 12.1691 12.1691 12.5768 12.5768 12.6540 12.6540 12.7908 12.7908 12.8256 12.8256 13.0141 13.0141 13.0421 13.0421 13.1733 13.1733 13.3173 13.3173 13.3694 13.3694 13.3971 13.3971 13.6069 13.6069 13.7399 13.7399 13.7705 13.7705 13.8817 13.8817 13.9784 13.9784 14.2533 14.2533 14.3922 14.3922 14.5391 14.5391 14.5505 14.5505 14.5536 14.5536 14.5827 14.5827 14.6160 14.6160 14.6597 14.6597 14.9450 14.9450 15.0733 15.0733 15.1374 15.1374 15.5607 15.5607 15.6232 15.6232 15.6693 15.6693 16.4025 16.4025 16.5208 16.5208 16.6012 16.6012 16.7619 16.7619 17.2126 17.2126 17.3210 17.3210 17.9763 17.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0455 0.0455 0.0202 0.0202 0.0161 0.0161 0.0019 0.0019 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 18933 PWs) bands (ev): -64.0682 -64.0682 -64.0676 -64.0676 -64.0508 -64.0508 -64.0501 -64.0501 -64.0471 -64.0471 -64.0471 -64.0471 -33.8698 -33.8698 -33.8697 -33.8697 -33.8535 -33.8535 -33.8534 -33.8534 -33.8055 -33.8055 -33.8053 -33.8053 -32.7373 -32.7373 -32.7371 -32.7371 -32.7118 -32.7118 -32.7117 -32.7117 -32.6334 -32.6334 -32.6334 -32.6334 -32.5678 -32.5678 -32.5677 -32.5677 -32.5601 -32.5601 -32.5595 -32.5595 -32.5418 -32.5418 -32.5417 -32.5417 -7.5039 -7.5039 -7.4694 -7.4694 -7.4097 -7.4097 -7.4051 -7.4051 -7.4034 -7.4034 -7.3759 -7.3759 -7.3271 -7.3271 -7.3243 -7.3243 -7.3012 -7.3012 -7.2725 -7.2725 -7.2576 -7.2576 -7.2515 -7.2515 -6.5014 -6.5014 -6.4487 -6.4487 -6.4109 -6.4109 -6.4040 -6.4040 -6.3805 -6.3805 -6.3661 -6.3661 -6.3613 -6.3613 -6.3475 -6.3475 -6.3215 -6.3215 -6.3014 -6.3014 -6.2882 -6.2882 -6.2822 -6.2822 -6.2692 -6.2692 -6.2470 -6.2470 -6.2217 -6.2217 -6.2187 -6.2187 -6.2080 -6.2080 -6.2065 -6.2065 4.0620 4.0620 5.2370 5.2370 6.7176 6.7176 7.0745 7.0745 7.1839 7.1839 7.6645 7.6645 9.5258 9.5258 9.9987 9.9987 10.1676 10.1676 11.0083 11.0083 11.0430 11.0430 11.3411 11.3411 11.7326 11.7326 11.7616 11.7616 11.7952 11.7952 11.8821 11.8821 12.1475 12.1475 12.4403 12.4403 12.6425 12.6425 12.6921 12.6921 12.7213 12.7213 12.7771 12.7771 12.9046 12.9046 12.9281 12.9281 12.9753 12.9753 13.0434 13.0434 13.1596 13.1596 13.3583 13.3583 13.4327 13.4327 13.9760 13.9760 14.0519 14.0519 14.1988 14.1988 14.3193 14.3193 14.3315 14.3315 14.4765 14.4765 14.4972 14.4972 14.5554 14.5554 14.6302 14.6302 14.6714 14.6714 14.7313 14.7313 14.7924 14.7924 14.9401 14.9401 15.4930 15.4930 15.5704 15.5704 15.6260 15.6260 15.8337 15.8337 16.2533 16.2533 16.2666 16.2666 16.9285 16.9285 16.9523 16.9523 17.3075 17.3075 17.7654 17.7654 17.8573 17.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8252 0.8252 0.5078 0.5078 0.0141 0.0141 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2025 ( 18930 PWs) bands (ev): -64.0687 -64.0687 -64.0670 -64.0670 -64.0509 -64.0509 -64.0503 -64.0503 -64.0470 -64.0470 -64.0468 -64.0468 -33.8698 -33.8698 -33.8697 -33.8697 -33.8535 -33.8535 -33.8534 -33.8534 -33.8054 -33.8054 -33.8053 -33.8053 -32.7373 -32.7373 -32.7371 -32.7371 -32.7118 -32.7118 -32.7117 -32.7117 -32.6334 -32.6334 -32.6334 -32.6334 -32.5678 -32.5678 -32.5678 -32.5678 -32.5600 -32.5600 -32.5596 -32.5596 -32.5418 -32.5418 -32.5417 -32.5417 -7.5039 -7.5039 -7.4694 -7.4694 -7.4100 -7.4100 -7.4049 -7.4049 -7.4032 -7.4032 -7.3758 -7.3758 -7.3271 -7.3271 -7.3243 -7.3243 -7.2986 -7.2986 -7.2747 -7.2747 -7.2577 -7.2577 -7.2514 -7.2514 -6.5014 -6.5014 -6.4488 -6.4488 -6.4108 -6.4108 -6.4040 -6.4040 -6.3804 -6.3804 -6.3656 -6.3656 -6.3617 -6.3617 -6.3475 -6.3475 -6.3214 -6.3214 -6.3016 -6.3016 -6.2851 -6.2851 -6.2824 -6.2824 -6.2692 -6.2692 -6.2469 -6.2469 -6.2255 -6.2255 -6.2186 -6.2186 -6.2082 -6.2082 -6.2064 -6.2064 4.2316 4.2316 4.8527 4.8527 6.9381 6.9381 7.1962 7.1962 7.2393 7.2393 7.6027 7.6027 9.4147 9.4147 9.9555 9.9555 10.5756 10.5756 10.7407 10.7407 10.8888 10.8888 11.0005 11.0005 11.6319 11.6319 11.7180 11.7180 12.0622 12.0622 12.1459 12.1459 12.3150 12.3150 12.3769 12.3769 12.5037 12.5037 12.5732 12.5732 12.5991 12.5991 12.8059 12.8059 12.8888 12.8888 12.9705 12.9705 13.0373 13.0373 13.0787 13.0787 13.1961 13.1961 13.2909 13.2909 13.7317 13.7317 14.0657 14.0657 14.2116 14.2116 14.2348 14.2348 14.3249 14.3249 14.4716 14.4716 14.5117 14.5117 14.5230 14.5230 14.6091 14.6091 14.6326 14.6326 14.6508 14.6508 14.7542 14.7542 14.7969 14.7969 14.9107 14.9107 15.4158 15.4158 15.4293 15.4293 15.5189 15.5189 15.6401 15.6401 16.0365 16.0365 16.3520 16.3520 16.5353 16.5353 16.7591 16.7591 17.1449 17.1449 17.2888 17.2888 17.5050 17.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8711 0.8711 0.2629 0.2629 0.1342 0.1342 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 18928 PWs) bands (ev): -64.0634 -64.0634 -64.0633 -64.0633 -64.0548 -64.0548 -64.0547 -64.0547 -64.0473 -64.0473 -64.0463 -64.0463 -33.8673 -33.8673 -33.8672 -33.8672 -33.8418 -33.8418 -33.8417 -33.8417 -33.8174 -33.8174 -33.8173 -33.8173 -32.7338 -32.7338 -32.7336 -32.7336 -32.6945 -32.6945 -32.6944 -32.6944 -32.6542 -32.6542 -32.6542 -32.6542 -32.5663 -32.5663 -32.5660 -32.5660 -32.5587 -32.5587 -32.5584 -32.5584 -32.5476 -32.5476 -32.5475 -32.5475 -7.4971 -7.4971 -7.4801 -7.4801 -7.4051 -7.4051 -7.4037 -7.4037 -7.4019 -7.4019 -7.3883 -7.3883 -7.3266 -7.3266 -7.3226 -7.3226 -7.3014 -7.3014 -7.2724 -7.2724 -7.2557 -7.2557 -7.2512 -7.2512 -6.4931 -6.4931 -6.4676 -6.4676 -6.4042 -6.4042 -6.3982 -6.3982 -6.3815 -6.3815 -6.3778 -6.3778 -6.3595 -6.3595 -6.3452 -6.3452 -6.3148 -6.3148 -6.2958 -6.2958 -6.2877 -6.2877 -6.2790 -6.2790 -6.2675 -6.2675 -6.2468 -6.2468 -6.2232 -6.2232 -6.2167 -6.2167 -6.2090 -6.2090 -6.2080 -6.2080 4.8142 4.8142 5.7121 5.7121 6.0371 6.0371 6.6159 6.6159 7.1084 7.1084 7.2014 7.2014 9.0794 9.0794 9.6410 9.6410 10.1957 10.1957 10.3462 10.3462 11.3423 11.3423 11.4734 11.4734 11.6374 11.6374 11.7578 11.7578 11.9554 11.9554 12.1150 12.1150 12.1911 12.1911 12.2791 12.2791 12.5980 12.5980 12.7508 12.7508 12.8303 12.8303 12.9254 12.9254 12.9327 12.9327 13.1925 13.1925 13.2113 13.2113 13.3029 13.3029 13.5346 13.5346 13.6284 13.6284 13.6857 13.6857 13.7262 13.7262 13.9723 13.9723 13.9954 13.9954 14.0401 14.0401 14.2316 14.2316 14.3290 14.3290 14.4355 14.4355 14.4952 14.4952 14.5107 14.5107 14.7104 14.7104 14.8146 14.8146 14.9029 14.9029 15.1423 15.1423 15.1785 15.1785 15.5197 15.5197 15.7418 15.7418 16.0625 16.0625 16.4277 16.4277 16.8132 16.8132 16.9437 16.9437 17.0580 17.0580 17.5513 17.5513 17.7003 17.7003 17.8589 17.8589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.5450 0.5450 0.2768 0.2768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2025 ( 18945 PWs) bands (ev): -64.0642 -64.0642 -64.0629 -64.0629 -64.0559 -64.0559 -64.0554 -64.0554 -64.0473 -64.0473 -64.0463 -64.0463 -33.8673 -33.8673 -33.8672 -33.8672 -33.8418 -33.8418 -33.8417 -33.8417 -33.8174 -33.8174 -33.8173 -33.8173 -32.7338 -32.7338 -32.7336 -32.7336 -32.6945 -32.6945 -32.6944 -32.6944 -32.6542 -32.6542 -32.6542 -32.6542 -32.5663 -32.5663 -32.5660 -32.5660 -32.5586 -32.5586 -32.5584 -32.5584 -32.5476 -32.5476 -32.5475 -32.5475 -7.4971 -7.4971 -7.4801 -7.4801 -7.4053 -7.4053 -7.4043 -7.4043 -7.4011 -7.4011 -7.3882 -7.3882 -7.3266 -7.3266 -7.3226 -7.3226 -7.2987 -7.2987 -7.2746 -7.2746 -7.2558 -7.2558 -7.2511 -7.2511 -6.4932 -6.4932 -6.4676 -6.4676 -6.4046 -6.4046 -6.3979 -6.3979 -6.3816 -6.3816 -6.3777 -6.3777 -6.3594 -6.3594 -6.3452 -6.3452 -6.3147 -6.3147 -6.2953 -6.2953 -6.2846 -6.2846 -6.2794 -6.2794 -6.2676 -6.2676 -6.2470 -6.2470 -6.2269 -6.2269 -6.2167 -6.2167 -6.2090 -6.2090 -6.2078 -6.2078 4.9769 4.9769 5.4828 5.4828 6.0839 6.0839 6.4785 6.4785 7.0562 7.0562 7.2286 7.2286 9.4279 9.4279 9.9156 9.9156 10.1905 10.1905 10.6463 10.6463 10.7413 10.7413 11.2512 11.2512 11.4386 11.4386 11.7957 11.7957 11.9362 11.9362 12.1442 12.1442 12.2479 12.2479 12.5450 12.5450 12.6106 12.6106 12.6790 12.6790 12.8526 12.8526 12.9076 12.9076 12.9604 12.9604 13.0493 13.0493 13.1367 13.1367 13.3281 13.3281 13.4254 13.4254 13.5406 13.5406 13.7888 13.7888 13.8750 13.8750 13.9589 13.9589 14.1094 14.1094 14.1990 14.1990 14.4050 14.4050 14.4140 14.4140 14.4421 14.4421 14.5321 14.5321 14.6014 14.6014 14.7036 14.7036 14.8285 14.8285 14.8582 14.8582 15.0764 15.0764 15.2327 15.2327 15.3825 15.3825 15.5217 15.5217 15.7123 15.7123 16.0369 16.0369 16.4439 16.4439 16.6423 16.6423 16.8688 16.8688 17.2063 17.2063 17.6204 17.6204 18.1044 18.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9979 0.9979 0.9834 0.9834 0.0738 0.0738 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 18903 PWs) bands (ev): -64.0582 -64.0582 -64.0582 -64.0582 -64.0572 -64.0572 -64.0572 -64.0572 -64.0487 -64.0487 -64.0458 -64.0458 -33.8664 -33.8664 -33.8663 -33.8663 -33.8321 -33.8321 -33.8319 -33.8319 -33.8273 -33.8273 -33.8271 -33.8271 -32.7325 -32.7325 -32.7324 -32.7324 -32.6817 -32.6817 -32.6816 -32.6816 -32.6681 -32.6681 -32.6680 -32.6680 -32.5660 -32.5660 -32.5656 -32.5656 -32.5539 -32.5539 -32.5538 -32.5538 -32.5537 -32.5537 -32.5533 -32.5533 -7.4901 -7.4901 -7.4884 -7.4884 -7.4055 -7.4055 -7.4012 -7.4012 -7.3975 -7.3975 -7.3968 -7.3968 -7.3270 -7.3270 -7.3214 -7.3214 -7.3015 -7.3015 -7.2723 -7.2723 -7.2551 -7.2551 -7.2510 -7.2510 -6.4827 -6.4827 -6.4820 -6.4820 -6.3984 -6.3984 -6.3957 -6.3957 -6.3940 -6.3940 -6.3706 -6.3706 -6.3602 -6.3602 -6.3456 -6.3456 -6.3152 -6.3152 -6.2896 -6.2896 -6.2887 -6.2887 -6.2780 -6.2780 -6.2670 -6.2670 -6.2463 -6.2463 -6.2237 -6.2237 -6.2158 -6.2158 -6.2097 -6.2097 -6.2089 -6.2089 5.6466 5.6466 5.6495 5.6495 5.7925 5.7925 6.4203 6.4203 6.4252 6.4252 7.4024 7.4024 9.2034 9.2034 9.4070 9.4070 9.4427 9.4427 10.8242 10.8242 11.5561 11.5561 11.5599 11.5599 11.5675 11.5675 11.6579 11.6579 12.1331 12.1331 12.1678 12.1678 12.2674 12.2674 12.3484 12.3484 12.6015 12.6015 12.6200 12.6200 12.8085 12.8085 12.8428 12.8428 12.9369 12.9369 13.3716 13.3716 13.3883 13.3883 13.4729 13.4729 13.6023 13.6023 13.6031 13.6031 13.6522 13.6522 13.6656 13.6656 14.0339 14.0339 14.0725 14.0725 14.1259 14.1259 14.1778 14.1778 14.2145 14.2145 14.2417 14.2417 14.2720 14.2720 14.4347 14.4347 14.8282 14.8282 14.8676 14.8676 15.0785 15.0785 15.1396 15.1396 15.3340 15.3340 15.5283 15.5283 15.5352 15.5352 16.1998 16.1998 16.2447 16.2447 16.9541 16.9541 16.9818 16.9818 17.1016 17.1016 17.5268 17.5268 17.5834 17.5834 17.9280 17.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2025 ( 18951 PWs) bands (ev): -64.0607 -64.0607 -64.0607 -64.0607 -64.0593 -64.0593 -64.0593 -64.0593 -64.0472 -64.0472 -64.0457 -64.0457 -33.8663 -33.8663 -33.8663 -33.8663 -33.8321 -33.8321 -33.8320 -33.8320 -33.8273 -33.8273 -33.8272 -33.8272 -32.7325 -32.7325 -32.7324 -32.7324 -32.6818 -32.6818 -32.6817 -32.6817 -32.6682 -32.6682 -32.6681 -32.6681 -32.5660 -32.5660 -32.5658 -32.5658 -32.5538 -32.5538 -32.5538 -32.5538 -32.5537 -32.5537 -32.5534 -32.5534 -7.4901 -7.4901 -7.4884 -7.4884 -7.4055 -7.4055 -7.4022 -7.4022 -7.3969 -7.3969 -7.3963 -7.3963 -7.3270 -7.3270 -7.3214 -7.3214 -7.2988 -7.2988 -7.2746 -7.2746 -7.2552 -7.2552 -7.2509 -7.2509 -6.4827 -6.4827 -6.4821 -6.4821 -6.3991 -6.3991 -6.3957 -6.3957 -6.3934 -6.3934 -6.3706 -6.3706 -6.3601 -6.3601 -6.3455 -6.3455 -6.3153 -6.3153 -6.2887 -6.2887 -6.2852 -6.2852 -6.2791 -6.2791 -6.2672 -6.2672 -6.2465 -6.2465 -6.2274 -6.2274 -6.2159 -6.2159 -6.2096 -6.2096 -6.2086 -6.2086 5.7962 5.7962 5.7989 5.7989 5.8945 5.8945 6.1795 6.1795 6.1836 6.1836 7.0752 7.0752 9.5813 9.5813 9.8720 9.8720 9.9075 9.9075 10.8027 10.8027 10.8426 10.8426 10.8863 10.8863 11.7921 11.7921 11.8437 11.8437 12.1782 12.1782 12.1846 12.1846 12.4005 12.4005 12.4374 12.4374 12.7046 12.7046 12.7315 12.7315 12.7997 12.7997 12.8334 12.8334 12.9012 12.9012 13.0889 13.0889 13.2574 13.2574 13.2640 13.2640 13.3502 13.3502 13.3671 13.3671 13.9309 13.9309 13.9660 13.9660 14.0720 14.0720 14.1313 14.1313 14.1369 14.1369 14.1576 14.1576 14.3333 14.3333 14.4249 14.4249 14.4606 14.4606 14.5701 14.5701 14.8307 14.8307 14.9052 14.9052 15.0174 15.0174 15.0427 15.0427 15.1959 15.1959 15.2637 15.2637 15.3832 15.3832 15.9634 15.9634 16.0024 16.0024 16.0880 16.0880 16.5590 16.5590 16.6063 16.6063 17.7907 17.7907 17.8578 17.8578 18.2477 18.2477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9385 0.9385 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4976 ev ! total energy = -2216.31712285 Ry Harris-Foulkes estimate = -2216.31712285 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -985.12265966 Ry hartree contribution = 605.74486164 Ry xc contribution = -431.67977947 Ry ewald contribution = -1405.25786464 Ry smearing contrib. (-TS) = -0.00168071 Ry convergence has been achieved in 14 iterations Writing output data file ZrxMnSnx6.save init_run : 7.91s CPU 8.08s WALL ( 1 calls) electrons : 338.18s CPU 340.61s WALL ( 1 calls) Called by init_run: wfcinit : 7.58s CPU 7.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 295.92s CPU 297.93s WALL ( 15 calls) sum_band : 40.19s CPU 40.54s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.11s WALL ( 15 calls) newd : 1.90s CPU 1.90s WALL ( 15 calls) mix_rho : 0.07s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.42s WALL ( 434 calls) cegterg : 288.37s CPU 290.33s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.76s WALL ( 210 calls) addusdens : 0.45s CPU 0.45s WALL ( 15 calls) Called by *egterg: h_psi : 179.91s CPU 181.63s WALL ( 892 calls) s_psi : 12.14s CPU 12.20s WALL ( 892 calls) g_psi : 0.24s CPU 0.21s WALL ( 668 calls) cdiaghg : 68.90s CPU 69.12s WALL ( 864 calls) cegterg:over : 12.79s CPU 12.77s WALL ( 668 calls) cegterg:upda : 8.84s CPU 8.84s WALL ( 668 calls) cegterg:last : 4.12s CPU 4.14s WALL ( 210 calls) cdiaghg:chol : 3.05s CPU 3.01s WALL ( 864 calls) cdiaghg:inve : 2.36s CPU 2.45s WALL ( 864 calls) cdiaghg:para : 5.27s CPU 5.21s WALL ( 1728 calls) Called by h_psi: h_psi:vloc : 150.46s CPU 152.26s WALL ( 892 calls) h_psi:vnl : 28.95s CPU 28.90s WALL ( 892 calls) add_vuspsi : 14.87s CPU 14.82s WALL ( 892 calls) General routines calbec : 19.73s CPU 19.78s WALL ( 1102 calls) fft : 0.18s CPU 0.21s WALL ( 287 calls) fftw : 176.41s CPU 178.36s WALL ( 525292 calls) Parallel routines fft_scatter : 113.64s CPU 115.40s WALL ( 525579 calls) PWSCF : 6m 0.61s CPU 6m 6.24s WALL This run was terminated on: 7:37:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=