Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 2284 2284 332 Max 71 71 20 2289 2289 334 Sum 2527 2527 703 82291 82291 11971 bravais-lattice index = 14 lattice parameter (alat) = 10.7147 a.u. unit-cell volume = 851.1213 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 118.00 number of Kohn-Sham states= 142 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)= 10.714746 celldm(2)= 1.000000 celldm(3)= 0.798942 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 0.798942 ) 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 1.251656 ) 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3994709 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3994709 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2503311), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5006623), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2503311), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5006623), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2503311), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5006623), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2503311), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5006623), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2503311), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5006623), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 82291 G-vectors FFT dimensions: ( 64, 64, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 570, 142) NL pseudopotentials 1.18 Mb ( 285, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2286) G-vector shells 0.01 Mb ( 1074) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 570, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.18 Mb ( 272, 2, 142) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 117.99468, renormalised to 118.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 50.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -1553.42261365 Ry Harris-Foulkes estimate = -1555.25892465 Ry estimated scf accuracy < 2.34082177 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.5 total cpu time spent up to now is 29.6 secs total energy = -1552.75318353 Ry Harris-Foulkes estimate = -1556.29412700 Ry estimated scf accuracy < 10.02228125 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.1 total cpu time spent up to now is 41.1 secs total energy = -1554.54065858 Ry Harris-Foulkes estimate = -1554.68476747 Ry estimated scf accuracy < 0.39795341 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 3.1 total cpu time spent up to now is 50.9 secs total energy = -1554.60023894 Ry Harris-Foulkes estimate = -1554.61235620 Ry estimated scf accuracy < 0.02752165 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 3.6 total cpu time spent up to now is 61.3 secs total energy = -1554.60691857 Ry Harris-Foulkes estimate = -1554.60753078 Ry estimated scf accuracy < 0.00142432 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 4.0 total cpu time spent up to now is 71.9 secs total energy = -1554.60726524 Ry Harris-Foulkes estimate = -1554.60737802 Ry estimated scf accuracy < 0.00031694 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.9 total cpu time spent up to now is 79.8 secs total energy = -1554.60731083 Ry Harris-Foulkes estimate = -1554.60732921 Ry estimated scf accuracy < 0.00005330 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 3.5 total cpu time spent up to now is 89.6 secs total energy = -1554.60732132 Ry Harris-Foulkes estimate = -1554.60732173 Ry estimated scf accuracy < 0.00000142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.1 total cpu time spent up to now is 99.4 secs total energy = -1554.60732159 Ry Harris-Foulkes estimate = -1554.60732163 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.5 total cpu time spent up to now is 109.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10261 PWs) bands (ev): -63.6045 -63.6045 -63.5779 -63.5779 -63.5755 -63.5755 -63.5755 -63.5755 -63.5684 -63.5684 -63.5684 -63.5684 -33.3692 -33.3692 -33.3684 -33.3684 -33.3496 -33.3496 -33.3415 -33.3415 -33.3394 -33.3394 -33.2804 -33.2804 -32.1995 -32.1995 -32.1913 -32.1913 -32.1801 -32.1801 -32.1780 -32.1780 -32.1536 -32.1536 -32.1380 -32.1380 -32.1328 -32.1328 -32.1318 -32.1318 -32.0789 -32.0789 -32.0766 -32.0766 -32.0734 -32.0734 -32.0590 -32.0590 -6.6914 -6.6914 -6.6874 -6.6874 -6.6805 -6.6805 -6.6757 -6.6757 -5.6647 -5.6647 -5.6594 -5.6594 -5.6567 -5.6567 -5.6552 -5.6552 -5.6469 -5.6469 -5.6355 -5.6355 4.9344 4.9344 7.7477 7.7477 11.3353 11.3353 11.5405 11.5405 11.6292 11.6292 11.7288 11.7288 11.8033 11.8033 12.1967 12.1967 12.3230 12.3230 12.8657 12.8657 12.8730 12.8730 13.1425 13.1425 13.1578 13.1578 13.1616 13.1616 13.5703 13.5703 13.6234 13.6234 13.9936 13.9936 14.1322 14.1322 14.1773 14.1773 14.2163 14.2163 14.2192 14.2192 14.9572 14.9572 14.9607 14.9607 15.0414 15.0414 15.1032 15.1032 15.2653 15.2653 15.2674 15.2674 15.3014 15.3014 15.3147 15.3147 15.3396 15.3396 15.9240 15.9240 16.0096 16.0096 16.0619 16.0619 16.1209 16.1209 16.4682 16.4682 16.5312 16.5312 16.9445 16.9445 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 0.9636 0.9636 0.9534 0.9534 0.0516 0.0516 0.0006 0.0006 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 0.2503 ( 10296 PWs) bands (ev): -63.6001 -63.6001 -63.5804 -63.5804 -63.5804 -63.5804 -63.5799 -63.5799 -63.5697 -63.5697 -63.5697 -63.5697 -33.3667 -33.3667 -33.3662 -33.3662 -33.3444 -33.3444 -33.3429 -33.3429 -33.3428 -33.3428 -33.2869 -33.2869 -32.1982 -32.1982 -32.1898 -32.1898 -32.1880 -32.1880 -32.1737 -32.1737 -32.1513 -32.1513 -32.1369 -32.1369 -32.1351 -32.1351 -32.1214 -32.1214 -32.0879 -32.0879 -32.0786 -32.0786 -32.0728 -32.0728 -32.0589 -32.0589 -6.6901 -6.6901 -6.6864 -6.6864 -6.6811 -6.6811 -6.6769 -6.6769 -5.6628 -5.6628 -5.6618 -5.6618 -5.6617 -5.6617 -5.6480 -5.6480 -5.6433 -5.6433 -5.6392 -5.6392 5.2104 5.2104 7.5903 7.5903 11.1577 11.1577 11.5432 11.5432 11.6049 11.6049 11.6689 11.6689 12.0036 12.0036 12.0617 12.0617 12.3714 12.3714 12.9646 12.9646 12.9734 12.9734 12.9969 12.9969 13.0322 13.0322 13.2925 13.2925 13.5419 13.5419 14.0466 14.0466 14.0758 14.0758 14.1112 14.1112 14.1558 14.1558 14.2526 14.2526 14.2636 14.2636 14.9013 14.9013 14.9263 14.9263 14.9302 14.9302 14.9399 14.9399 15.0586 15.0586 15.2548 15.2548 15.2639 15.2639 15.2747 15.2747 15.2773 15.2773 15.7718 15.7718 15.8518 15.8518 16.0262 16.0262 16.1126 16.1126 16.2500 16.2500 16.3008 16.3008 16.7804 16.7804 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 0.9994 0.9994 0.9961 0.9961 0.9949 0.9949 0.9895 0.9895 0.0152 0.0152 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 0.5007 ( 10278 PWs) bands (ev): -63.5944 -63.5944 -63.5892 -63.5892 -63.5755 -63.5755 -63.5755 -63.5755 -63.5711 -63.5711 -63.5711 -63.5711 -33.3600 -33.3600 -33.3598 -33.3598 -33.3515 -33.3515 -33.3509 -33.3509 -33.3256 -33.3256 -33.3042 -33.3042 -32.2015 -32.2015 -32.1984 -32.1984 -32.1734 -32.1734 -32.1624 -32.1624 -32.1565 -32.1565 -32.1483 -32.1483 -32.1233 -32.1233 -32.1057 -32.1057 -32.1033 -32.1033 -32.0879 -32.0879 -32.0681 -32.0681 -32.0616 -32.0616 -6.6869 -6.6869 -6.6836 -6.6836 -6.6834 -6.6834 -6.6800 -6.6800 -5.6643 -5.6643 -5.6641 -5.6641 -5.6570 -5.6570 -5.6480 -5.6480 -5.6414 -5.6414 -5.6397 -5.6397 5.9721 5.9721 6.9465 6.9465 10.6706 10.6706 10.9105 10.9105 11.9206 11.9206 12.0251 12.0251 12.4129 12.4129 12.4243 12.4243 12.8437 12.8437 12.9526 12.9526 12.9789 12.9789 13.1692 13.1692 13.1920 13.1920 13.3294 13.3294 13.5165 13.5165 13.8219 13.8219 13.8588 13.8588 14.0676 14.0676 14.0837 14.0837 14.1407 14.1407 14.5887 14.5887 14.7966 14.7966 14.8102 14.8102 14.8186 14.8186 14.8256 14.8256 15.0963 15.0963 15.2016 15.2016 15.2174 15.2174 15.2373 15.2373 15.3344 15.3344 15.3404 15.3404 15.6112 15.6112 15.9890 15.9890 16.0162 16.0162 16.0641 16.0641 16.0881 16.0881 16.2940 16.2940 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 0.0010 0.0010 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 0.2309-0.0000 ( 10297 PWs) bands (ev): -63.6062 -63.6062 -63.5820 -63.5820 -63.5798 -63.5798 -63.5784 -63.5784 -63.5682 -63.5682 -63.5671 -63.5671 -33.3690 -33.3690 -33.3682 -33.3682 -33.3500 -33.3500 -33.3401 -33.3401 -33.3349 -33.3349 -33.2850 -33.2850 -32.2004 -32.2004 -32.1864 -32.1864 -32.1816 -32.1816 -32.1680 -32.1680 -32.1515 -32.1515 -32.1411 -32.1411 -32.1321 -32.1321 -32.1266 -32.1266 -32.0855 -32.0855 -32.0801 -32.0801 -32.0767 -32.0767 -32.0658 -32.0658 -6.6903 -6.6903 -6.6855 -6.6855 -6.6804 -6.6804 -6.6753 -6.6753 -5.6642 -5.6642 -5.6591 -5.6591 -5.6549 -5.6549 -5.6525 -5.6525 -5.6454 -5.6454 -5.6363 -5.6363 5.1623 5.1623 7.5563 7.5563 10.5954 10.5954 10.8011 10.8011 11.6515 11.6515 11.8417 11.8417 12.3354 12.3354 12.4825 12.4825 12.6487 12.6487 12.7082 12.7082 12.9170 12.9170 12.9849 12.9849 13.1779 13.1779 13.4237 13.4237 13.4853 13.4853 13.6118 13.6118 13.9918 13.9918 14.1017 14.1017 14.1788 14.1788 14.1942 14.1942 14.2875 14.2875 14.7730 14.7730 14.9702 14.9702 15.0300 15.0300 15.0842 15.0842 15.1551 15.1551 15.2213 15.2213 15.3192 15.3192 15.3403 15.3403 15.5771 15.5771 15.7678 15.7678 15.8621 15.8621 15.9437 15.9437 16.0282 16.0282 16.4646 16.4646 16.8936 16.8936 17.4260 17.4260 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 0.9104 0.9104 0.1118 0.1118 0.0023 0.0023 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 0.2309 0.2503 ( 10286 PWs) bands (ev): -63.5991 -63.5991 -63.5814 -63.5814 -63.5791 -63.5791 -63.5791 -63.5791 -63.5706 -63.5706 -63.5692 -63.5692 -33.3665 -33.3665 -33.3649 -33.3649 -33.3449 -33.3449 -33.3430 -33.3430 -33.3378 -33.3378 -33.2913 -33.2913 -32.1958 -32.1958 -32.1881 -32.1881 -32.1845 -32.1845 -32.1693 -32.1693 -32.1479 -32.1479 -32.1390 -32.1390 -32.1333 -32.1333 -32.1197 -32.1197 -32.0924 -32.0924 -32.0822 -32.0822 -32.0773 -32.0773 -32.0649 -32.0649 -6.6894 -6.6894 -6.6844 -6.6844 -6.6811 -6.6811 -6.6760 -6.6760 -5.6626 -5.6626 -5.6602 -5.6602 -5.6587 -5.6587 -5.6470 -5.6470 -5.6432 -5.6432 -5.6392 -5.6392 5.4314 5.4314 7.5029 7.5029 10.5282 10.5282 11.0319 11.0319 11.2991 11.2991 11.7378 11.7378 12.3787 12.3787 12.5056 12.5056 12.5284 12.5284 12.6571 12.6571 12.8648 12.8648 13.0815 13.0815 13.2576 13.2576 13.4486 13.4486 13.5069 13.5069 13.9412 13.9412 14.0067 14.0067 14.0549 14.0549 14.1845 14.1845 14.2033 14.2033 14.2701 14.2701 14.7948 14.7948 14.8956 14.8956 14.9416 14.9416 14.9962 14.9962 15.1124 15.1124 15.2586 15.2586 15.2820 15.2820 15.2925 15.2925 15.3216 15.3216 15.7096 15.7096 15.7362 15.7362 15.8459 15.8459 16.0055 16.0055 16.3826 16.3826 16.8495 16.8495 17.0045 17.0045 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 0.9996 0.9996 0.9882 0.9882 0.6009 0.6009 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 k = 0.0000 0.2309 0.5007 ( 10282 PWs) bands (ev): -63.5929 -63.5929 -63.5853 -63.5853 -63.5768 -63.5768 -63.5760 -63.5760 -63.5736 -63.5736 -63.5734 -63.5734 -33.3599 -33.3599 -33.3568 -33.3568 -33.3509 -33.3509 -33.3471 -33.3471 -33.3280 -33.3280 -33.3079 -33.3079 -32.1969 -32.1969 -32.1936 -32.1936 -32.1732 -32.1732 -32.1606 -32.1606 -32.1536 -32.1536 -32.1466 -32.1466 -32.1247 -32.1247 -32.1092 -32.1092 -32.1039 -32.1039 -32.0902 -32.0902 -32.0731 -32.0731 -32.0671 -32.0671 -6.6870 -6.6870 -6.6841 -6.6841 -6.6810 -6.6810 -6.6781 -6.6781 -5.6622 -5.6622 -5.6614 -5.6614 -5.6562 -5.6562 -5.6483 -5.6483 -5.6411 -5.6411 -5.6395 -5.6395 6.1657 6.1657 7.0521 7.0521 10.3061 10.3061 10.6980 10.6980 11.6315 11.6315 11.8064 11.8064 12.2522 12.2522 12.3558 12.3558 12.7353 12.7353 12.8812 12.8812 13.0229 13.0229 13.2658 13.2658 13.4317 13.4317 13.4451 13.4451 13.4764 13.4764 13.7652 13.7652 13.7853 13.7853 13.9388 13.9388 14.0435 14.0435 14.1236 14.1236 14.5767 14.5767 14.7950 14.7950 14.8098 14.8098 14.9299 14.9299 14.9939 14.9939 15.1199 15.1199 15.1415 15.1415 15.2117 15.2117 15.2499 15.2499 15.3249 15.3249 15.3750 15.3750 15.6918 15.6918 15.8309 15.8309 15.9958 15.9958 16.1061 16.1061 16.2266 16.2266 16.2830 16.2830 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 0.9950 0.9950 0.6413 0.6413 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 k = 0.0000 0.4619-0.0000 ( 10288 PWs) bands (ev): -63.6000 -63.6000 -63.5891 -63.5891 -63.5827 -63.5827 -63.5745 -63.5745 -63.5668 -63.5668 -63.5665 -63.5665 -33.3691 -33.3691 -33.3665 -33.3665 -33.3517 -33.3517 -33.3391 -33.3391 -33.3220 -33.3220 -33.2960 -33.2960 -32.2000 -32.2000 -32.1842 -32.1842 -32.1744 -32.1744 -32.1597 -32.1597 -32.1485 -32.1485 -32.1332 -32.1332 -32.1268 -32.1268 -32.1220 -32.1220 -32.1001 -32.1001 -32.0947 -32.0947 -32.0823 -32.0823 -32.0735 -32.0735 -6.6884 -6.6884 -6.6832 -6.6832 -6.6790 -6.6790 -6.6753 -6.6753 -5.6631 -5.6631 -5.6583 -5.6583 -5.6505 -5.6505 -5.6491 -5.6491 -5.6446 -5.6446 -5.6368 -5.6368 5.7565 5.7565 6.9324 6.9324 10.0387 10.0387 10.3408 10.3408 11.7114 11.7114 11.8757 11.8757 12.2313 12.2313 12.4285 12.4285 12.6380 12.6380 12.9942 12.9942 13.1913 13.1913 13.2092 13.2092 13.2814 13.2814 13.3554 13.3554 13.4207 13.4207 13.9248 13.9248 14.0296 14.0296 14.0609 14.0609 14.1342 14.1342 14.2710 14.2710 14.5095 14.5095 14.6384 14.6384 14.7846 14.7846 14.9467 14.9467 15.0393 15.0393 15.0771 15.0771 15.1011 15.1011 15.1604 15.1604 15.2881 15.2881 15.3237 15.3237 15.4332 15.4332 15.9170 15.9170 15.9776 15.9776 16.4817 16.4817 16.8471 16.8471 17.5160 17.5160 17.9633 17.9633 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 0.9828 0.9828 0.0595 0.0595 0.0039 0.0039 0.0007 0.0007 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 0.4619 0.2503 ( 10281 PWs) bands (ev): -63.5960 -63.5960 -63.5870 -63.5870 -63.5800 -63.5800 -63.5758 -63.5758 -63.5710 -63.5710 -63.5683 -63.5683 -33.3666 -33.3666 -33.3610 -33.3610 -33.3487 -33.3487 -33.3422 -33.3422 -33.3253 -33.3253 -33.3020 -33.3020 -32.1931 -32.1931 -32.1853 -32.1853 -32.1772 -32.1772 -32.1623 -32.1623 -32.1453 -32.1453 -32.1321 -32.1321 -32.1280 -32.1280 -32.1187 -32.1187 -32.1043 -32.1043 -32.0962 -32.0962 -32.0803 -32.0803 -32.0753 -32.0753 -6.6879 -6.6879 -6.6832 -6.6832 -6.6786 -6.6786 -6.6754 -6.6754 -5.6622 -5.6622 -5.6570 -5.6570 -5.6527 -5.6527 -5.6469 -5.6469 -5.6449 -5.6449 -5.6374 -5.6374 5.9994 5.9994 7.0672 7.0672 9.9774 9.9774 10.5995 10.5995 11.0990 11.0990 11.6655 11.6655 12.3649 12.3649 12.4604 12.4604 12.6013 12.6013 12.7736 12.7736 13.1681 13.1681 13.2348 13.2348 13.3322 13.3322 13.4878 13.4878 13.4929 13.4929 13.8392 13.8392 14.0270 14.0270 14.1187 14.1187 14.1800 14.1800 14.2753 14.2753 14.4310 14.4310 14.5552 14.5552 14.7625 14.7625 14.8217 14.8217 14.8867 14.8867 14.9606 14.9606 15.2292 15.2292 15.2778 15.2778 15.2876 15.2876 15.3278 15.3278 15.4357 15.4357 15.6695 15.6695 16.0300 16.0300 16.0940 16.0940 16.5721 16.5721 16.7508 16.7508 17.6966 17.6966 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 0.9998 0.9998 0.9540 0.9540 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 0.4619 0.5007 ( 10300 PWs) bands (ev): -63.5926 -63.5926 -63.5862 -63.5862 -63.5806 -63.5806 -63.5772 -63.5772 -63.5764 -63.5764 -63.5711 -63.5711 -33.3596 -33.3596 -33.3505 -33.3505 -33.3487 -33.3487 -33.3413 -33.3413 -33.3307 -33.3307 -33.3174 -33.3174 -32.1886 -32.1886 -32.1855 -32.1855 -32.1713 -32.1713 -32.1568 -32.1568 -32.1512 -32.1512 -32.1404 -32.1404 -32.1260 -32.1260 -32.1173 -32.1173 -32.1060 -32.1060 -32.0954 -32.0954 -32.0808 -32.0808 -32.0774 -32.0774 -6.6865 -6.6865 -6.6845 -6.6845 -6.6773 -6.6773 -6.6760 -6.6760 -5.6597 -5.6597 -5.6563 -5.6563 -5.6535 -5.6535 -5.6495 -5.6495 -5.6414 -5.6414 -5.6387 -5.6387 6.6267 6.6267 7.1577 7.1577 9.6893 9.6893 10.1544 10.1544 11.3033 11.3033 11.7770 11.7770 12.1218 12.1218 12.2860 12.2860 12.5396 12.5396 12.6212 12.6212 13.3024 13.3024 13.3156 13.3156 13.3559 13.3559 13.5624 13.5624 13.5901 13.5901 13.7286 13.7286 13.8353 13.8353 13.9699 13.9699 14.1395 14.1395 14.2002 14.2002 14.5149 14.5149 14.6723 14.6723 14.7315 14.7315 14.8572 14.8572 14.8669 14.8669 14.8985 14.8985 14.9788 14.9788 15.1302 15.1302 15.3155 15.3155 15.3514 15.3514 15.5172 15.5172 15.5880 15.5880 15.6313 15.6313 16.0253 16.0253 16.0700 16.0700 16.6101 16.6101 16.6403 16.6403 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 0.9995 0.9995 0.8440 0.8440 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 k = 0.2000 0.3464-0.0000 ( 10263 PWs) bands (ev): -63.6007 -63.6007 -63.5845 -63.5845 -63.5811 -63.5811 -63.5716 -63.5716 -63.5676 -63.5676 -63.5663 -63.5663 -33.3680 -33.3680 -33.3676 -33.3676 -33.3537 -33.3537 -33.3344 -33.3344 -33.3283 -33.3283 -33.2930 -33.2930 -32.2006 -32.2006 -32.1818 -32.1818 -32.1784 -32.1784 -32.1580 -32.1580 -32.1518 -32.1518 -32.1358 -32.1358 -32.1300 -32.1300 -32.1227 -32.1227 -32.0930 -32.0930 -32.0906 -32.0906 -32.0815 -32.0815 -32.0739 -32.0739 -6.6885 -6.6885 -6.6837 -6.6837 -6.6796 -6.6796 -6.6751 -6.6751 -5.6634 -5.6634 -5.6582 -5.6582 -5.6523 -5.6523 -5.6496 -5.6496 -5.6432 -5.6432 -5.6375 -5.6375 5.5854 5.5854 7.1551 7.1551 9.7548 9.7548 10.7737 10.7737 11.7747 11.7747 11.9194 11.9194 12.2105 12.2105 12.3606 12.3606 12.6423 12.6423 12.9347 12.9347 13.1310 13.1310 13.2541 13.2541 13.2822 13.2822 13.3199 13.3199 13.3833 13.3833 13.8589 13.8589 13.9991 13.9991 14.1115 14.1115 14.1361 14.1361 14.2618 14.2618 14.4405 14.4405 14.6277 14.6277 14.7782 14.7782 15.0732 15.0732 15.0991 15.0991 15.1336 15.1336 15.1500 15.1500 15.2064 15.2064 15.2783 15.2783 15.3390 15.3390 15.6957 15.6957 15.7934 15.7934 15.9856 15.9856 16.5328 16.5328 16.6948 16.6948 16.9487 16.9487 18.0792 18.0793 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 0.0052 0.0052 0.0008 0.0008 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 k = 0.2000 0.3464 0.2503 ( 10271 PWs) bands (ev): -63.5987 -63.5987 -63.5831 -63.5831 -63.5824 -63.5824 -63.5744 -63.5744 -63.5693 -63.5693 -63.5674 -63.5674 -33.3652 -33.3652 -33.3633 -33.3633 -33.3507 -33.3507 -33.3363 -33.3363 -33.3317 -33.3317 -33.2991 -33.2991 -32.1937 -32.1937 -32.1852 -32.1852 -32.1787 -32.1787 -32.1636 -32.1636 -32.1450 -32.1450 -32.1343 -32.1343 -32.1330 -32.1330 -32.1177 -32.1177 -32.1003 -32.1003 -32.0901 -32.0901 -32.0817 -32.0817 -32.0740 -32.0740 -6.6881 -6.6881 -6.6834 -6.6834 -6.6795 -6.6795 -6.6753 -6.6753 -5.6620 -5.6620 -5.6581 -5.6581 -5.6541 -5.6541 -5.6474 -5.6474 -5.6429 -5.6429 -5.6386 -5.6386 5.8378 5.8378 7.2383 7.2383 10.0267 10.0267 10.4336 10.4336 11.3780 11.3780 11.8394 11.8394 12.2721 12.2721 12.4343 12.4343 12.6352 12.6352 12.6944 12.6944 13.1028 13.1028 13.2752 13.2752 13.2972 13.2972 13.4876 13.4876 13.4929 13.4929 13.8580 13.8580 14.0423 14.0423 14.0739 14.0739 14.1499 14.1499 14.2227 14.2227 14.3854 14.3854 14.5641 14.5641 14.7317 14.7317 14.9741 14.9741 14.9923 14.9923 15.0196 15.0196 15.1917 15.1917 15.2673 15.2673 15.3178 15.3178 15.3549 15.3549 15.6431 15.6431 15.6635 15.6635 15.8791 15.8791 16.0081 16.0081 16.7343 16.7343 16.9933 16.9933 17.0581 17.0581 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 0.8843 0.8843 0.6672 0.6672 0.2123 0.2123 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 = 0.2000 0.3464 0.5007 ( 10299 PWs) bands (ev): -63.5942 -63.5942 -63.5842 -63.5842 -63.5800 -63.5800 -63.5770 -63.5770 -63.5748 -63.5748 -63.5734 -63.5734 -33.3588 -33.3588 -33.3542 -33.3542 -33.3486 -33.3486 -33.3405 -33.3405 -33.3319 -33.3319 -33.3147 -33.3147 -32.1916 -32.1916 -32.1844 -32.1844 -32.1731 -32.1731 -32.1578 -32.1578 -32.1514 -32.1514 -32.1432 -32.1432 -32.1262 -32.1262 -32.1144 -32.1144 -32.1043 -32.1043 -32.0937 -32.0937 -32.0809 -32.0809 -32.0751 -32.0751 -6.6868 -6.6868 -6.6840 -6.6840 -6.6785 -6.6785 -6.6760 -6.6760 -5.6601 -5.6601 -5.6568 -5.6568 -5.6545 -5.6545 -5.6493 -5.6493 -5.6416 -5.6416 -5.6387 -5.6387 6.5037 6.5037 7.1619 7.1619 9.9232 9.9232 10.2862 10.2862 10.9818 10.9818 11.8540 11.8540 12.1041 12.1041 12.3767 12.3767 12.7211 12.7211 12.7546 12.7546 13.1786 13.1786 13.3254 13.3254 13.3648 13.3648 13.5425 13.5425 13.5579 13.5579 13.6336 13.6336 13.8767 13.8767 13.9784 13.9784 14.1150 14.1150 14.1664 14.1664 14.4214 14.4214 14.7062 14.7062 14.7394 14.7394 14.9276 14.9276 14.9913 14.9913 15.0069 15.0069 15.0271 15.0271 15.1663 15.1663 15.2606 15.2606 15.3557 15.3557 15.4669 15.4669 15.5953 15.5953 15.7815 15.7815 15.9308 15.9308 16.0404 16.0404 16.1449 16.1449 16.9117 16.9117 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 0.9957 0.9957 0.6835 0.6835 0.4069 0.4069 0.1350 0.1350 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 = 0.2000 0.5774-0.0000 ( 10290 PWs) bands (ev): -63.5990 -63.5990 -63.5902 -63.5902 -63.5838 -63.5838 -63.5705 -63.5705 -63.5695 -63.5695 -63.5668 -63.5668 -33.3679 -33.3679 -33.3653 -33.3653 -33.3577 -33.3577 -33.3310 -33.3310 -33.3207 -33.3207 -33.3012 -33.3012 -32.2006 -32.2006 -32.1802 -32.1802 -32.1744 -32.1744 -32.1550 -32.1550 -32.1499 -32.1499 -32.1312 -32.1312 -32.1253 -32.1253 -32.1181 -32.1181 -32.1048 -32.1048 -32.0950 -32.0950 -32.0876 -32.0876 -32.0782 -32.0782 -6.6870 -6.6870 -6.6837 -6.6837 -6.6778 -6.6778 -6.6756 -6.6756 -5.6628 -5.6628 -5.6573 -5.6573 -5.6521 -5.6521 -5.6454 -5.6454 -5.6433 -5.6433 -5.6384 -5.6384 6.1222 6.1222 6.6253 6.6253 9.3109 9.3109 10.9719 10.9719 11.6392 11.6392 11.9807 11.9807 12.0932 12.0932 12.2235 12.2235 12.7336 12.7336 13.0177 13.0177 13.1265 13.1265 13.2756 13.2756 13.2877 13.2877 13.5029 13.5029 13.5805 13.5805 13.9631 13.9631 13.9733 13.9733 14.0065 14.0065 14.1957 14.1957 14.3161 14.3161 14.4372 14.4372 14.6054 14.6054 14.6539 14.6539 14.9063 14.9063 15.0510 15.0510 15.1370 15.1370 15.1488 15.1488 15.1767 15.1767 15.2328 15.2328 15.2991 15.2991 15.4076 15.4076 15.7313 15.7313 15.9594 15.9594 16.7851 16.7851 17.3793 17.3793 17.6338 17.6338 17.6874 17.6874 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 0.9991 0.9991 0.0261 0.0261 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 = 0.2000 0.5774 0.2503 ( 10285 PWs) bands (ev): -63.5960 -63.5960 -63.5886 -63.5886 -63.5835 -63.5835 -63.5719 -63.5719 -63.5705 -63.5705 -63.5688 -63.5688 -33.3642 -33.3642 -33.3604 -33.3604 -33.3559 -33.3559 -33.3336 -33.3336 -33.3238 -33.3238 -33.3073 -33.3073 -32.1930 -32.1930 -32.1826 -32.1826 -32.1750 -32.1750 -32.1602 -32.1602 -32.1443 -32.1443 -32.1335 -32.1335 -32.1235 -32.1235 -32.1177 -32.1177 -32.1092 -32.1092 -32.0949 -32.0949 -32.0840 -32.0840 -32.0813 -32.0813 -6.6869 -6.6869 -6.6837 -6.6837 -6.6773 -6.6773 -6.6756 -6.6756 -5.6615 -5.6615 -5.6559 -5.6559 -5.6518 -5.6518 -5.6471 -5.6471 -5.6440 -5.6440 -5.6378 -5.6378 6.3417 6.3417 6.8042 6.8042 9.5916 9.5916 10.6289 10.6289 11.0153 11.0153 11.9694 11.9694 12.1144 12.1144 12.3586 12.3586 12.6949 12.6949 12.8513 12.8513 13.1716 13.1716 13.2655 13.2655 13.3931 13.3931 13.5519 13.5519 13.5980 13.5980 13.8581 13.8581 14.0084 14.0084 14.0457 14.0457 14.2330 14.2330 14.2588 14.2588 14.4603 14.4603 14.4670 14.4670 14.5278 14.5278 14.8192 14.8192 14.9441 14.9441 15.0379 15.0379 15.2038 15.2038 15.2726 15.2726 15.2901 15.2901 15.3224 15.3224 15.4578 15.4578 15.6533 15.6533 15.8102 15.8102 16.4151 16.4151 16.6333 16.6333 17.0507 17.0507 17.0854 17.0854 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 0.9858 0.9858 0.0660 0.0660 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 = 0.2000 0.5774 0.5007 ( 10280 PWs) bands (ev): -63.5889 -63.5889 -63.5842 -63.5842 -63.5817 -63.5817 -63.5772 -63.5772 -63.5750 -63.5750 -63.5716 -63.5716 -33.3579 -33.3579 -33.3533 -33.3533 -33.3451 -33.3451 -33.3377 -33.3377 -33.3305 -33.3305 -33.3228 -33.3228 -32.1885 -32.1885 -32.1772 -32.1772 -32.1699 -32.1699 -32.1602 -32.1602 -32.1497 -32.1497 -32.1422 -32.1422 -32.1250 -32.1250 -32.1166 -32.1166 -32.1049 -32.1049 -32.0957 -32.0957 -32.0873 -32.0873 -32.0804 -32.0804 -6.6866 -6.6866 -6.6838 -6.6838 -6.6772 -6.6772 -6.6748 -6.6748 -5.6590 -5.6590 -5.6535 -5.6535 -5.6523 -5.6523 -5.6505 -5.6505 -5.6432 -5.6432 -5.6378 -5.6378 6.8679 6.8679 7.1107 7.1107 9.7477 9.7477 10.0167 10.0167 10.5863 10.5863 11.5885 11.5885 12.3268 12.3268 12.5378 12.5378 12.5913 12.5913 12.6479 12.6479 13.2925 13.2925 13.3156 13.3156 13.3903 13.3903 13.4078 13.4078 13.5937 13.5937 13.7468 13.7468 13.9801 13.9801 13.9945 13.9945 14.2043 14.2043 14.2467 14.2467 14.4004 14.4004 14.6747 14.6747 14.6803 14.6803 14.7245 14.7245 14.8462 14.8462 14.9342 14.9342 15.0379 15.0379 15.1706 15.1706 15.3213 15.3213 15.3431 15.3431 15.4846 15.4846 15.6182 15.6182 15.6661 15.6661 15.9154 15.9154 16.0132 16.0132 16.0920 16.0920 17.2956 17.2956 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 0.9931 0.9931 0.0659 0.0659 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 15.0018 ev ! total energy = -1554.60732161 Ry Harris-Foulkes estimate = -1554.60732161 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -648.38157313 Ry hartree contribution = 387.03094717 Ry xc contribution = -232.00180900 Ry ewald contribution = -1061.25362612 Ry smearing contrib. (-TS) = -0.00126053 Ry convergence has been achieved in 10 iterations Writing output data file Mn3Sn.save init_run : 3.19s CPU 3.28s WALL ( 1 calls) electrons : 104.00s CPU 104.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 2.99s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 90.98s CPU 91.72s WALL ( 10 calls) sum_band : 11.94s CPU 12.00s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.05s CPU 1.06s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.25s WALL ( 315 calls) cegterg : 87.30s CPU 87.99s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.42s WALL ( 150 calls) addusdens : 0.33s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 55.76s CPU 56.16s WALL ( 649 calls) s_psi : 3.33s CPU 3.39s WALL ( 649 calls) g_psi : 0.11s CPU 0.12s WALL ( 484 calls) cdiaghg : 18.41s CPU 18.68s WALL ( 634 calls) cegterg:over : 4.23s CPU 4.22s WALL ( 484 calls) cegterg:upda : 3.57s CPU 3.54s WALL ( 484 calls) cegterg:last : 1.33s CPU 1.34s WALL ( 150 calls) cdiaghg:chol : 1.16s CPU 1.18s WALL ( 634 calls) cdiaghg:inve : 0.90s CPU 0.89s WALL ( 634 calls) cdiaghg:para : 1.63s CPU 1.59s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 46.00s CPU 46.42s WALL ( 649 calls) h_psi:vnl : 9.50s CPU 9.46s WALL ( 649 calls) add_vuspsi : 5.02s CPU 4.96s WALL ( 649 calls) General routines calbec : 6.18s CPU 6.18s WALL ( 799 calls) fft : 0.06s CPU 0.07s WALL ( 205 calls) fftw : 51.78s CPU 52.33s WALL ( 266696 calls) Parallel routines fft_scatter : 15.51s CPU 15.55s WALL ( 266901 calls) PWSCF : 1m51.49s CPU 1m53.68s WALL This run was terminated on: 20:25:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=