Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:10:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 186 186 50 7638 7638 1078 Max 187 187 51 7641 7641 1083 Sum 6727 6727 1813 275035 275035 38875 bravais-lattice index = 14 lattice parameter (alat) = 17.4762 a.u. unit-cell volume = 2844.0357 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 284.00 number of Kohn-Sham states= 340 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)= 17.476186 celldm(2)= 1.000000 celldm(3)= 0.615268 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 0.615268 ) 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 1.625308 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( -0.3076341 ) 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 ) ( -0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( -0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( 0.3076341 ) 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 ) ( -0.3076341 ) 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 ) ( -0.3076341 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4063269), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8126538), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4063269), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8126538), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4063269), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8126538), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 275035 G-vectors FFT dimensions: ( 100, 100, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.03 Mb ( 1934, 340) NL pseudopotentials 11.04 Mb ( 967, 748) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 7641) G-vector shells 0.03 Mb ( 3354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.13 Mb ( 1934, 1360) Each subspace H/S matrix 1.76 Mb ( 340, 340) Each matrix 7.76 Mb ( 748, 2, 340) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 282.64581, renormalised to 284.00000 Starting wfc are 180 randomized atomic wfcs + 160 random wfc total cpu time spent up to now is 15.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 3.8 total cpu time spent up to now is 204.5 secs total energy = -3012.77124992 Ry Harris-Foulkes estimate = -3014.80687749 Ry estimated scf accuracy < 2.54577339 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 5.4 total cpu time spent up to now is 303.2 secs total energy = -3007.98286169 Ry Harris-Foulkes estimate = -3021.90871075 Ry estimated scf accuracy < 85.67072212 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-04, avg # of iterations = 7.0 total cpu time spent up to now is 404.6 secs total energy = -3014.04430650 Ry Harris-Foulkes estimate = -3014.66334625 Ry estimated scf accuracy < 1.78653449 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 3.9 total cpu time spent up to now is 456.5 secs total energy = -3014.28029399 Ry Harris-Foulkes estimate = -3014.37315163 Ry estimated scf accuracy < 0.42041063 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 5.7 total cpu time spent up to now is 511.4 secs total energy = -3014.33309833 Ry Harris-Foulkes estimate = -3014.34162118 Ry estimated scf accuracy < 0.02593711 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 8.3 total cpu time spent up to now is 603.8 secs total energy = -3014.33782047 Ry Harris-Foulkes estimate = -3014.34289005 Ry estimated scf accuracy < 0.02645503 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 2.8 total cpu time spent up to now is 646.9 secs total energy = -3014.34013307 Ry Harris-Foulkes estimate = -3014.34051353 Ry estimated scf accuracy < 0.00089258 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 9.8 total cpu time spent up to now is 725.9 secs total energy = -3014.34043723 Ry Harris-Foulkes estimate = -3014.34047139 Ry estimated scf accuracy < 0.00018074 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 2.7 total cpu time spent up to now is 769.1 secs total energy = -3014.34044021 Ry Harris-Foulkes estimate = -3014.34044950 Ry estimated scf accuracy < 0.00006024 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-08, avg # of iterations = 4.6 total cpu time spent up to now is 818.6 secs total energy = -3014.34044716 Ry Harris-Foulkes estimate = -3014.34044744 Ry estimated scf accuracy < 0.00000166 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 4.9 total cpu time spent up to now is 874.4 secs total energy = -3014.34044747 Ry Harris-Foulkes estimate = -3014.34044760 Ry estimated scf accuracy < 0.00000066 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 3.2 total cpu time spent up to now is 919.4 secs total energy = -3014.34044753 Ry Harris-Foulkes estimate = -3014.34044754 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 5.8 total cpu time spent up to now is 991.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34345 PWs) bands (ev): -42.9211 -42.9211 -42.9189 -42.9189 -42.9189 -42.9189 -42.9184 -42.9184 -42.9184 -42.9184 -42.9177 -42.9177 -42.5659 -42.5659 -42.5659 -42.5659 -42.5648 -42.5648 -42.5134 -42.5134 -42.5133 -42.5133 -42.5133 -42.5133 -19.6425 -19.6425 -19.6421 -19.6421 -19.6351 -19.6351 -19.6339 -19.6339 -19.6279 -19.6279 -19.6264 -19.6264 -19.3514 -19.3514 -19.3465 -19.3465 -19.3415 -19.3415 -19.2805 -19.2805 -19.2596 -19.2596 -19.2565 -19.2565 -19.0170 -19.0170 -19.0152 -19.0152 -19.0103 -19.0103 -19.0068 -19.0068 -19.0023 -19.0023 -19.0014 -19.0014 -18.9537 -18.9537 -18.9427 -18.9427 -18.9403 -18.9403 -18.9392 -18.9392 -18.9321 -18.9321 -18.9287 -18.9287 -18.7376 -18.7376 -18.7372 -18.7372 -18.7270 -18.7270 -18.6573 -18.6573 -18.6389 -18.6389 -18.6338 -18.6338 -18.5853 -18.5853 -18.5798 -18.5798 -18.5739 -18.5739 -18.4090 -18.4090 -18.4053 -18.4053 -18.4033 -18.4033 -8.0576 -8.0576 -7.9259 -7.9259 -7.8846 -7.8846 -7.8525 -7.8525 -7.6932 -7.6932 -7.6900 -7.6900 -7.6443 -7.6443 -7.6402 -7.6402 -7.5321 -7.5321 -7.5257 -7.5257 -7.5235 -7.5235 -7.5211 -7.5211 -7.5187 -7.5187 -7.5117 -7.5117 -7.4767 -7.4767 -7.4718 -7.4718 -7.4698 -7.4698 -7.4665 -7.4665 -7.4618 -7.4618 -7.4562 -7.4562 -7.0167 -7.0167 -6.9689 -6.9689 -6.8303 -6.8303 -6.7976 -6.7976 -6.7773 -6.7773 -6.7457 -6.7457 -6.6665 -6.6665 -6.6634 -6.6634 -6.6434 -6.6434 -6.6389 -6.6389 -6.6070 -6.6070 -6.6022 -6.6022 -6.5041 -6.5041 -6.5037 -6.5037 -6.5035 -6.5035 -6.4971 -6.4971 -6.4781 -6.4781 -6.4778 -6.4778 -6.4778 -6.4778 -6.4720 -6.4720 -6.4708 -6.4708 -6.4616 -6.4616 -6.4483 -6.4483 -6.4457 -6.4457 -6.4364 -6.4364 -6.4357 -6.4357 -6.4239 -6.4239 -6.4231 -6.4231 -6.4188 -6.4188 -6.4166 -6.4166 3.5483 3.5483 5.0264 5.0264 5.2312 5.2312 6.2101 6.2101 6.2215 6.2215 6.3971 6.3971 6.4035 6.4035 7.3579 7.3579 7.3724 7.3724 8.5895 8.5895 9.6466 9.6466 9.6686 9.6686 9.8679 9.8679 9.8911 9.8911 10.8913 10.8913 10.9158 10.9158 10.9321 10.9321 10.9628 10.9628 11.3109 11.3109 11.4409 11.4409 11.6052 11.6052 11.6171 11.6171 11.7847 11.7847 11.8319 11.8319 11.8644 11.8644 12.0087 12.0087 12.1429 12.1429 12.3221 12.3221 12.3946 12.3946 12.5210 12.5210 12.6491 12.6491 12.6572 12.6572 12.8670 12.8670 12.8842 12.8842 12.9075 12.9075 12.9550 12.9550 13.1727 13.1727 13.2280 13.2280 13.2579 13.2579 13.2616 13.2616 13.4674 13.4674 13.7409 13.7409 13.9432 13.9432 14.0048 14.0048 14.0182 14.0182 14.3607 14.3607 14.4047 14.4047 14.4899 14.4899 14.6201 14.6201 14.6792 14.6792 14.6925 14.6925 14.9888 14.9888 14.9904 14.9904 15.2082 15.2082 15.2297 15.2297 15.2829 15.2829 15.3115 15.3115 15.4048 15.4048 15.4119 15.4119 15.4236 15.4236 15.4424 15.4424 15.4700 15.4700 15.4853 15.4853 15.7292 15.7292 15.7816 15.7816 15.7952 15.7952 15.7955 15.7955 15.9115 15.9115 15.9512 15.9512 16.2059 16.2059 16.2437 16.2437 16.2551 16.2551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.8358 0.8358 0.6555 0.6555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4063 ( 34297 PWs) bands (ev): -42.9206 -42.9206 -42.9188 -42.9188 -42.9188 -42.9188 -42.9185 -42.9185 -42.9185 -42.9185 -42.9181 -42.9181 -42.5583 -42.5583 -42.5583 -42.5583 -42.5573 -42.5573 -42.5211 -42.5211 -42.5211 -42.5211 -42.5210 -42.5210 -19.6406 -19.6406 -19.6399 -19.6399 -19.6353 -19.6353 -19.6345 -19.6345 -19.6303 -19.6303 -19.6289 -19.6289 -19.3294 -19.3294 -19.3265 -19.3265 -19.3194 -19.3194 -19.2819 -19.2819 -19.2658 -19.2658 -19.2610 -19.2610 -19.0153 -19.0153 -19.0140 -19.0140 -19.0101 -19.0101 -19.0082 -19.0082 -19.0034 -19.0034 -19.0009 -19.0009 -18.9516 -18.9516 -18.9444 -18.9444 -18.9422 -18.9422 -18.9406 -18.9406 -18.9390 -18.9390 -18.9282 -18.9282 -18.7093 -18.7093 -18.7075 -18.7075 -18.7019 -18.7019 -18.6516 -18.6516 -18.6392 -18.6392 -18.6340 -18.6340 -18.5808 -18.5808 -18.5787 -18.5787 -18.5774 -18.5774 -18.4576 -18.4576 -18.4554 -18.4554 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10.1046 10.1126 10.1126 10.4314 10.4314 10.4824 10.4824 11.2286 11.2286 11.3052 11.3052 11.3968 11.3968 11.5124 11.5124 11.7250 11.7250 11.8638 11.8638 11.9524 11.9524 11.9850 11.9850 12.0904 12.0904 12.0918 12.0918 12.2198 12.2198 12.2589 12.2589 12.4024 12.4024 12.4444 12.4444 12.4474 12.4474 12.5332 12.5332 12.5779 12.5779 13.1096 13.1096 13.1155 13.1155 13.1182 13.1182 13.4613 13.4613 13.4795 13.4795 13.4823 13.4823 13.6102 13.6102 13.6222 13.6222 14.1786 14.1786 14.1851 14.1851 14.2219 14.2219 14.2226 14.2226 14.2238 14.2238 14.2685 14.2685 14.3404 14.3404 14.6906 14.6906 14.7419 14.7419 14.8146 14.8146 14.8230 14.8230 14.8939 14.8939 15.0170 15.0170 15.0277 15.0277 15.0715 15.0715 15.0869 15.0869 15.0871 15.0871 15.4083 15.4083 15.4242 15.4242 15.4302 15.4302 15.5079 15.5079 15.6169 15.6169 15.6782 15.6782 15.8066 15.8066 15.8245 15.8245 15.8346 15.8346 16.0638 16.0638 16.0688 16.0688 16.0842 16.0842 16.1552 16.1552 16.1599 16.1599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8127 ( 34374 PWs) bands (ev): -42.9193 -42.9193 -42.9193 -42.9193 -42.9186 -42.9186 -42.9186 -42.9186 -42.9186 -42.9186 -42.9186 -42.9186 -42.5397 -42.5397 -42.5397 -42.5397 -42.5397 -42.5397 -42.5397 -42.5397 -42.5392 -42.5392 -42.5392 -42.5392 -19.6356 -19.6356 -19.6356 -19.6356 -19.6352 -19.6352 -19.6352 -19.6352 -19.6346 -19.6346 -19.6346 -19.6346 -19.2950 -19.2950 -19.2950 -19.2950 -19.2896 -19.2896 -19.2896 -19.2896 -19.2811 -19.2811 -19.2811 -19.2811 -19.0125 -19.0125 -19.0125 -19.0125 -19.0102 -19.0102 -19.0102 -19.0102 -19.0024 -19.0024 -19.0024 -19.0024 -18.9469 -18.9469 -18.9469 -18.9469 -18.9469 -18.9469 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-6.4278 -6.4220 -6.4220 -6.4220 -6.4220 -6.4170 -6.4170 -6.4170 -6.4170 4.7381 4.7381 4.7381 4.7381 6.0944 6.0944 6.0944 6.0944 6.2037 6.2037 6.2037 6.2037 6.6961 6.6961 6.6961 6.6961 6.7007 6.7007 6.7007 6.7007 9.2896 9.2896 9.2896 9.2896 9.3111 9.3111 9.3111 9.3111 10.9854 10.9854 10.9854 10.9854 11.5064 11.5064 11.5064 11.5064 11.5479 11.5479 11.5479 11.5479 11.7346 11.7346 11.7346 11.7346 11.8856 11.8856 11.8856 11.8856 12.0447 12.0447 12.0447 12.0447 12.1737 12.1737 12.1737 12.1737 12.3589 12.3589 12.3589 12.3589 12.3594 12.3594 12.3594 12.3594 13.5103 13.5103 13.5103 13.5103 13.5195 13.5195 13.5195 13.5195 13.5677 13.5677 13.5677 13.5677 13.7586 13.7586 13.7586 13.7586 14.1352 14.1352 14.1352 14.1352 14.1548 14.1548 14.1548 14.1548 14.4262 14.4262 14.4262 14.4262 14.4664 14.4664 14.4664 14.4664 14.6861 14.6861 14.6861 14.6861 14.6978 14.6978 14.6978 14.6978 14.7020 14.7020 14.7020 14.7020 14.9092 14.9092 14.9092 14.9092 14.9797 14.9797 14.9797 14.9797 15.4773 15.4773 15.4773 15.4773 15.5093 15.5093 15.5093 15.5093 15.7365 15.7365 15.7365 15.7365 15.7778 15.7778 15.7778 15.7778 15.7820 15.7820 15.7820 15.7820 16.0166 16.0166 16.0166 16.0166 16.2941 16.2941 16.2941 16.2941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 34401 PWs) bands (ev): -42.9206 -42.9206 -42.9196 -42.9196 -42.9192 -42.9192 -42.9183 -42.9183 -42.9181 -42.9181 -42.9176 -42.9176 -42.5659 -42.5659 -42.5657 -42.5657 -42.5650 -42.5650 -42.5134 -42.5134 -42.5133 -42.5133 -42.5133 -42.5133 -19.6422 -19.6422 -19.6391 -19.6391 -19.6354 -19.6354 -19.6343 -19.6343 -19.6306 -19.6306 -19.6266 -19.6266 -19.3498 -19.3498 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-6.6397 -6.6061 -6.6061 -6.6032 -6.6032 -6.5053 -6.5053 -6.5036 -6.5036 -6.5019 -6.5019 -6.4971 -6.4971 -6.4792 -6.4792 -6.4776 -6.4776 -6.4761 -6.4761 -6.4732 -6.4732 -6.4689 -6.4689 -6.4624 -6.4624 -6.4486 -6.4486 -6.4465 -6.4465 -6.4353 -6.4353 -6.4324 -6.4324 -6.4251 -6.4251 -6.4232 -6.4232 -6.4202 -6.4202 -6.4187 -6.4187 3.7674 3.7674 4.5754 4.5754 4.9983 4.9983 5.9293 5.9293 6.4935 6.4935 6.7777 6.7777 6.8698 6.8698 7.2848 7.2848 7.4280 7.4280 8.6264 8.6264 9.5457 9.5457 9.6795 9.6795 9.8664 9.8664 9.9266 9.9266 10.3529 10.3529 10.5258 10.5258 10.9300 10.9300 11.2202 11.2202 11.3989 11.3989 11.4439 11.4439 11.4545 11.4545 11.5155 11.5155 11.7174 11.7174 11.8505 11.8505 11.8658 11.8658 11.9578 11.9578 12.0855 12.0855 12.1704 12.1704 12.2629 12.2629 12.4705 12.4705 12.5546 12.5546 12.6505 12.6505 12.9101 12.9101 12.9484 12.9484 13.0808 13.0808 13.2297 13.2297 13.2442 13.2442 13.2983 13.2983 13.4030 13.4030 13.5068 13.5068 13.7159 13.7159 13.7314 13.7314 13.8322 13.8322 13.8529 13.8529 13.9079 13.9079 14.2299 14.2299 14.3365 14.3365 14.5800 14.5800 14.6938 14.6938 14.9529 14.9529 14.9738 14.9738 15.0895 15.0895 15.1875 15.1875 15.2054 15.2054 15.2308 15.2308 15.2691 15.2691 15.2806 15.2806 15.3105 15.3105 15.3321 15.3321 15.4727 15.4727 15.4809 15.4809 15.5821 15.5821 15.6012 15.6012 15.7087 15.7087 15.7817 15.7817 15.8483 15.8483 15.9468 15.9468 15.9717 15.9717 16.0812 16.0812 16.1650 16.1650 16.1861 16.1861 16.2490 16.2490 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4063 ( 34357 PWs) bands (ev): -42.9202 -42.9202 -42.9193 -42.9193 -42.9190 -42.9190 -42.9185 -42.9185 -42.9182 -42.9182 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-7.4725 -7.4725 -7.4690 -7.4690 -7.4682 -7.4682 -7.4658 -7.4658 -7.4628 -7.4628 -7.4591 -7.4591 -7.0016 -7.0016 -6.9434 -6.9434 -6.8298 -6.8298 -6.8079 -6.8079 -6.8032 -6.8032 -6.8019 -6.8019 -6.6650 -6.6650 -6.6637 -6.6637 -6.6449 -6.6449 -6.6380 -6.6380 -6.6053 -6.6053 -6.6033 -6.6033 -6.5051 -6.5051 -6.5042 -6.5042 -6.5003 -6.5003 -6.4978 -6.4978 -6.4795 -6.4795 -6.4778 -6.4778 -6.4758 -6.4758 -6.4725 -6.4725 -6.4685 -6.4685 -6.4638 -6.4638 -6.4494 -6.4494 -6.4481 -6.4481 -6.4324 -6.4324 -6.4289 -6.4289 -6.4247 -6.4247 -6.4207 -6.4207 -6.4193 -6.4193 -6.4182 -6.4182 4.0657 4.0657 4.8578 4.8578 5.2466 5.2466 6.1620 6.1620 6.2623 6.2623 6.6602 6.6602 6.7603 6.7603 6.8332 6.8332 7.0072 7.0072 7.5404 7.5404 9.5123 9.5123 9.7058 9.7058 10.0049 10.0049 10.3252 10.3252 10.4124 10.4124 10.6099 10.6099 10.6770 10.6770 11.0906 11.0906 11.2241 11.2241 11.4981 11.4981 11.5252 11.5252 11.5958 11.5958 11.8191 11.8191 11.8794 11.8794 11.9167 11.9167 12.0335 12.0335 12.1583 12.1583 12.2033 12.2033 12.4774 12.4774 12.5470 12.5470 12.6255 12.6255 12.7718 12.7718 12.8901 12.8901 13.0137 13.0137 13.2835 13.2835 13.3057 13.3057 13.4219 13.4219 13.4591 13.4591 13.6065 13.6065 13.6588 13.6588 13.7015 13.7015 13.9131 13.9131 13.9548 13.9548 13.9790 13.9790 14.0458 14.0458 14.1871 14.1871 14.5214 14.5214 14.6271 14.6271 14.7186 14.7186 14.7476 14.7476 14.9007 14.9007 14.9395 14.9395 14.9796 14.9796 15.0032 15.0032 15.1224 15.1224 15.2296 15.2296 15.2972 15.2972 15.3512 15.3512 15.3624 15.3624 15.4371 15.4371 15.4795 15.4795 15.5982 15.5982 15.6294 15.6294 15.7755 15.7755 15.7819 15.7819 15.8427 15.8427 15.9216 15.9216 15.9550 15.9550 15.9822 15.9822 16.0949 16.0949 16.1036 16.1036 16.1156 16.1156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9950 0.9950 0.9713 0.9713 0.1998 0.1998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.8127 ( 34374 PWs) bands (ev): -42.9193 -42.9193 -42.9193 -42.9193 -42.9187 -42.9187 -42.9187 -42.9187 -42.9186 -42.9186 -42.9186 -42.9186 -42.5398 -42.5398 -42.5398 -42.5398 -42.5397 -42.5397 -42.5397 -42.5397 -42.5392 -42.5392 -42.5392 -42.5392 -19.6356 -19.6356 -19.6356 -19.6356 -19.6354 -19.6354 -19.6354 -19.6354 -19.6344 -19.6344 -19.6344 -19.6344 -19.2965 -19.2965 -19.2965 -19.2965 -19.2872 -19.2872 -19.2872 -19.2872 -19.2820 -19.2820 -19.2820 -19.2820 -19.0121 -19.0121 -19.0121 -19.0121 -19.0105 -19.0105 -19.0105 -19.0105 -19.0028 -19.0028 -19.0028 -19.0028 -18.9500 -18.9500 -18.9500 -18.9500 -18.9424 -18.9424 -18.9424 -18.9424 -18.9350 -18.9350 -18.9350 -18.9350 -18.6565 -18.6565 -18.6565 -18.6565 -18.6537 -18.6537 -18.6537 -18.6537 -18.6493 -18.6493 -18.6493 -18.6493 -18.5540 -18.5540 -18.5540 -18.5540 -18.5471 -18.5471 -18.5471 -18.5471 -18.5400 -18.5400 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9.7455 9.7455 10.3843 10.3843 10.3843 10.3843 10.9886 10.9886 10.9886 10.9886 11.0529 11.0529 11.0529 11.0529 11.7885 11.7885 11.7885 11.7885 11.9175 11.9175 11.9175 11.9175 12.0209 12.0209 12.0209 12.0209 12.2855 12.2855 12.2855 12.2855 12.5630 12.5630 12.5630 12.5630 12.8249 12.8249 12.8249 12.8249 13.4531 13.4531 13.4531 13.4531 13.6069 13.6069 13.6069 13.6069 13.6345 13.6345 13.6345 13.6345 13.7384 13.7384 13.7384 13.7384 13.9435 13.9435 13.9435 13.9435 13.9818 13.9818 13.9818 13.9818 14.2107 14.2107 14.2107 14.2107 14.2955 14.2955 14.2955 14.2955 14.7021 14.7021 14.7021 14.7021 14.9244 14.9244 14.9244 14.9244 15.0418 15.0418 15.0418 15.0418 15.2322 15.2322 15.2322 15.2322 15.2603 15.2603 15.2603 15.2603 15.4437 15.4437 15.4437 15.4437 15.4661 15.4661 15.4661 15.4661 15.6034 15.6034 15.6034 15.6034 15.7416 15.7416 15.7416 15.7416 15.8538 15.8538 15.8538 15.8538 15.8706 15.8706 15.8706 15.8706 16.1058 16.1058 16.1058 16.1058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9978 0.9978 0.9651 0.9651 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 34365 PWs) bands (ev): -42.9199 -42.9199 -42.9199 -42.9199 -42.9198 -42.9198 -42.9181 -42.9181 -42.9181 -42.9181 -42.9176 -42.9176 -42.5659 -42.5659 -42.5654 -42.5654 -42.5654 -42.5654 -42.5134 -42.5134 -42.5134 -42.5134 -42.5133 -42.5133 -19.6420 -19.6420 -19.6358 -19.6358 -19.6353 -19.6353 -19.6349 -19.6349 -19.6338 -19.6338 -19.6266 -19.6266 -19.3484 -19.3484 -19.3466 -19.3466 -19.3441 -19.3441 -19.2702 -19.2702 -19.2686 -19.2686 -19.2579 -19.2579 -19.0148 -19.0148 -19.0140 -19.0140 -19.0107 -19.0107 -19.0074 -19.0074 -19.0045 -19.0045 -19.0031 -19.0031 -18.9517 -18.9517 -18.9466 -18.9466 -18.9403 -18.9403 -18.9339 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-6.4278 -6.4278 -6.4214 -6.4214 -6.4211 -6.4211 -6.4208 -6.4208 3.9723 3.9723 4.5329 4.5329 4.5337 4.5337 6.4175 6.4175 6.4192 6.4192 6.7207 6.7207 6.8643 6.8643 7.3872 7.3872 7.3879 7.3879 8.6450 8.6450 9.5879 9.5879 9.9975 9.9975 10.0633 10.0633 10.0912 10.0912 10.1337 10.1337 10.1720 10.1720 10.5992 10.5992 10.6070 10.6070 11.3161 11.3161 11.3599 11.3599 11.4498 11.4498 11.6985 11.6985 11.8563 11.8563 11.8606 11.8606 11.8837 11.8837 11.9194 11.9194 11.9668 11.9668 12.3000 12.3000 12.5668 12.5668 12.6757 12.6757 12.6973 12.6973 12.7744 12.7744 12.8155 12.8155 12.9366 12.9366 13.0032 13.0032 13.0588 13.0588 13.2306 13.2306 13.4121 13.4121 13.5070 13.5070 13.5166 13.5166 13.6386 13.6386 13.6510 13.6510 13.6867 13.6867 13.7537 13.7537 13.7679 13.7679 14.5247 14.5247 14.5758 14.5758 14.7373 14.7373 14.7785 14.7785 14.8740 14.8740 14.8816 14.8816 15.1746 15.1746 15.1969 15.1969 15.1997 15.1997 15.2174 15.2174 15.2322 15.2322 15.2957 15.2957 15.3041 15.3041 15.3053 15.3053 15.4568 15.4568 15.4597 15.4597 15.6363 15.6363 15.7666 15.7666 15.7747 15.7747 15.8026 15.8026 15.8123 15.8123 15.8392 15.8392 15.9560 15.9560 16.1469 16.1469 16.1684 16.1684 16.2553 16.2553 16.2743 16.2743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4063 ( 34374 PWs) bands (ev): -42.9197 -42.9197 -42.9197 -42.9197 -42.9195 -42.9195 -42.9183 -42.9183 -42.9183 -42.9183 -42.9179 -42.9179 -42.5583 -42.5583 -42.5578 -42.5578 -42.5578 -42.5578 -42.5211 -42.5211 -42.5210 -42.5210 -42.5210 -42.5210 -19.6399 -19.6399 -19.6357 -19.6357 -19.6357 -19.6357 -19.6350 -19.6350 -19.6343 -19.6343 -19.6290 -19.6290 -19.3287 -19.3287 -19.3239 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-6.6043 -6.6043 -6.6043 -6.5050 -6.5050 -6.5042 -6.5042 -6.5000 -6.5000 -6.4979 -6.4979 -6.4796 -6.4796 -6.4782 -6.4782 -6.4745 -6.4745 -6.4737 -6.4737 -6.4667 -6.4667 -6.4648 -6.4648 -6.4493 -6.4493 -6.4489 -6.4489 -6.4308 -6.4308 -6.4287 -6.4287 -6.4249 -6.4249 -6.4208 -6.4208 -6.4195 -6.4195 -6.4195 -6.4195 4.2635 4.2635 4.8133 4.8133 4.8142 4.8142 6.3650 6.3650 6.5705 6.5705 6.5724 6.5724 6.7509 6.7509 6.7517 6.7517 6.9189 6.9189 7.6489 7.6489 9.7347 9.7347 9.7481 9.7481 10.1581 10.1581 10.2864 10.2864 10.3283 10.3283 10.5607 10.5607 10.6341 10.6341 10.7208 10.7208 11.2012 11.2012 11.3491 11.3491 11.6147 11.6147 11.6672 11.6672 11.7884 11.7884 11.8383 11.8383 11.9143 11.9143 11.9270 11.9270 11.9483 11.9483 12.1613 12.1613 12.3601 12.3601 12.4018 12.4018 13.0114 13.0114 13.0287 13.0287 13.0781 13.0781 13.1700 13.1700 13.1968 13.1968 13.2131 13.2131 13.2891 13.2891 13.4721 13.4721 13.5061 13.5061 13.7133 13.7133 13.7883 13.7883 13.8019 13.8019 13.8287 13.8287 14.1902 14.1902 14.2078 14.2078 14.3288 14.3288 14.3476 14.3476 14.3913 14.3913 14.5362 14.5362 14.8554 14.8554 14.8557 14.8557 15.0887 15.0887 15.1069 15.1069 15.1123 15.1123 15.2337 15.2337 15.3576 15.3576 15.3577 15.3577 15.3959 15.3959 15.3989 15.3989 15.4450 15.4450 15.5275 15.5275 15.6050 15.6050 15.6072 15.6072 15.6285 15.6285 15.8409 15.8409 15.8557 15.8557 15.8636 15.8636 15.8675 15.8675 15.9976 15.9976 16.0118 16.0118 16.0934 16.0934 16.1009 16.1009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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-42.5398 -42.5398 -42.5398 -42.5398 -42.5397 -42.5397 -42.5397 -42.5397 -42.5391 -42.5391 -42.5391 -42.5391 -19.6357 -19.6357 -19.6356 -19.6356 -19.6355 -19.6355 -19.6351 -19.6351 -19.6348 -19.6348 -19.6341 -19.6341 -19.2994 -19.2994 -19.2917 -19.2917 -19.2907 -19.2907 -19.2847 -19.2847 -19.2832 -19.2832 -19.2815 -19.2815 -19.0122 -19.0122 -19.0111 -19.0111 -19.0109 -19.0109 -19.0108 -19.0108 -19.0034 -19.0034 -19.0025 -19.0025 -18.9507 -18.9507 -18.9504 -18.9504 -18.9419 -18.9419 -18.9389 -18.9389 -18.9377 -18.9377 -18.9349 -18.9349 -18.6576 -18.6576 -18.6563 -18.6563 -18.6553 -18.6553 -18.6523 -18.6523 -18.6496 -18.6496 -18.6481 -18.6481 -18.5554 -18.5554 -18.5541 -18.5541 -18.5488 -18.5488 -18.5433 -18.5433 -18.5424 -18.5424 -18.5381 -18.5381 -7.9489 -7.9489 -7.9489 -7.9489 -7.8655 -7.8655 -7.8655 -7.8655 -7.6909 -7.6909 -7.6909 -7.6909 -7.6425 -7.6425 -7.6425 -7.6425 -7.5283 -7.5283 -7.5274 -7.5274 -7.5228 -7.5228 -7.5224 -7.5224 -7.5157 -7.5157 -7.5150 -7.5150 -7.4693 -7.4693 -7.4687 -7.4687 -7.4655 -7.4655 -7.4655 -7.4655 -7.4620 -7.4620 -7.4609 -7.4609 -6.9301 -6.9301 -6.9301 -6.9301 -6.8782 -6.8782 -6.8781 -6.8781 -6.8124 -6.8124 -6.8124 -6.8124 -6.6637 -6.6637 -6.6637 -6.6637 -6.6419 -6.6419 -6.6417 -6.6417 -6.6040 -6.6040 -6.6040 -6.6040 -6.5036 -6.5036 -6.5031 -6.5031 -6.5003 -6.5003 -6.4996 -6.4996 -6.4791 -6.4791 -6.4788 -6.4788 -6.4737 -6.4737 -6.4735 -6.4735 -6.4668 -6.4668 -6.4656 -6.4656 -6.4506 -6.4506 -6.4504 -6.4504 -6.4272 -6.4272 -6.4270 -6.4270 -6.4221 -6.4221 -6.4213 -6.4213 -6.4180 -6.4180 -6.4176 -6.4176 5.1220 5.1220 5.1223 5.1223 5.4775 5.4775 5.4788 5.4788 5.7848 5.7848 5.7853 5.7853 6.7561 6.7561 6.7585 6.7585 7.3319 7.3319 7.3351 7.3351 9.5369 9.5369 9.5538 9.5538 10.1815 10.1815 10.2633 10.2633 10.4868 10.4868 10.4959 10.4959 10.5107 10.5107 10.5421 10.5421 11.0440 11.0440 11.2094 11.2094 11.2274 11.2274 11.3076 11.3076 11.7351 11.7351 11.7618 11.7618 12.2456 12.2456 12.2948 12.2948 12.3234 12.3234 12.3612 12.3612 12.4893 12.4893 12.5165 12.5165 13.2233 13.2233 13.2872 13.2872 13.3724 13.3724 13.3798 13.3798 13.6022 13.6022 13.6274 13.6274 13.6516 13.6516 13.6616 13.6616 13.7409 13.7409 13.7431 13.7431 13.8580 13.8580 13.8588 13.8588 13.9080 13.9080 13.9533 13.9533 13.9556 13.9556 13.9606 13.9606 14.4493 14.4493 14.4835 14.4835 14.7269 14.7269 14.7345 14.7345 15.0111 15.0111 15.0159 15.0159 15.0181 15.0181 15.0289 15.0289 15.3561 15.3561 15.3661 15.3661 15.3886 15.3886 15.3941 15.3941 15.4111 15.4111 15.4179 15.4179 15.4973 15.4973 15.5145 15.5145 15.5882 15.5882 15.6112 15.6112 15.7534 15.7534 15.7745 15.7745 15.7965 15.7965 15.8021 15.8021 15.8125 15.8125 15.8341 15.8341 15.8935 15.8935 15.9108 15.9108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9956 0.9956 0.9948 0.9948 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.0270 ev ! total energy = -3014.34044754 Ry Harris-Foulkes estimate = -3014.34044754 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -884.98244249 Ry hartree contribution = 609.68542476 Ry xc contribution = -654.41876504 Ry ewald contribution = -2084.62403661 Ry smearing contrib. (-TS) = -0.00062815 Ry convergence has been achieved in 13 iterations Writing output data file Ti6Sn5.save init_run : 18.43s CPU 13.59s WALL ( 1 calls) electrons : 1196.06s CPU 976.11s WALL ( 1 calls) Called by init_run: wfcinit : 16.55s CPU 12.39s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 996.54s CPU 871.03s WALL ( 14 calls) sum_band : 187.60s CPU 97.34s WALL ( 14 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 14 calls) v_h : 0.03s CPU 0.02s WALL ( 14 calls) v_xc : 0.41s CPU 0.21s WALL ( 14 calls) newd : 11.32s CPU 7.34s WALL ( 14 calls) mix_rho : 0.49s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 4.06s CPU 2.13s WALL ( 261 calls) cegterg : 941.07s CPU 842.07s WALL ( 126 calls) Called by sum_band: sum_band:bec : 6.36s CPU 3.25s WALL ( 126 calls) addusdens : 4.75s CPU 3.47s WALL ( 14 calls) Called by *egterg: h_psi : 429.38s CPU 322.72s WALL ( 833 calls) s_psi : 56.37s CPU 56.34s WALL ( 833 calls) g_psi : 1.55s CPU 1.50s WALL ( 698 calls) cdiaghg : 279.81s CPU 284.78s WALL ( 815 calls) cegterg:over : 68.30s CPU 68.30s WALL ( 698 calls) cegterg:upda : 55.85s CPU 59.80s WALL ( 698 calls) cegterg:last : 27.52s CPU 27.63s WALL ( 135 calls) cdiaghg:chol : 19.18s CPU 19.52s WALL ( 815 calls) cdiaghg:inve : 15.22s CPU 15.48s WALL ( 815 calls) cdiaghg:para : 34.85s CPU 35.17s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 305.24s CPU 198.50s WALL ( 833 calls) h_psi:vnl : 120.93s CPU 121.31s WALL ( 833 calls) add_vuspsi : 62.35s CPU 62.63s WALL ( 833 calls) General routines calbec : 118.62s CPU 89.50s WALL ( 959 calls) fft : 0.90s CPU 0.46s WALL ( 268 calls) fftw : 393.26s CPU 237.19s WALL ( 582872 calls) Parallel routines fft_scatter : 110.42s CPU 87.94s WALL ( 583140 calls) PWSCF : 20m29.22s CPU 17m 1.20s WALL This run was terminated on: 20:27:35 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=