Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:11 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 56 56 15 3300 3300 475 Max 57 57 16 3305 3305 484 Sum 2029 2029 559 118853 118853 17285 bravais-lattice index = 14 lattice parameter (alat) = 9.5696 a.u. unit-cell volume = 1230.4322 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 9.569572 celldm(2)= 1.000000 celldm(3)= 1.621248 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.621248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616809 ) PseudoPot. # 1 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Ti 12.00 47.86700 Ti( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( -0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( -0.8106240 ) 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 ) ( -0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( -0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( 0.8106240 ) 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 ) ( -0.8106240 ) 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 ) ( -0.8106240 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2056029), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2056029), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2056029), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2056029), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2056029), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2056029), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2056029), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 118853 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.27 Mb ( 864, 172) NL pseudopotentials 2.69 Mb ( 432, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3302) G-vector shells 0.01 Mb ( 1556) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.07 Mb ( 864, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.14 Mb ( 408, 2, 172) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 143.52490, renormalised to 144.00000 Starting wfc are 144 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 5.7 secs per-process dynamical memory: 69.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 6.9 total cpu time spent up to now is 58.4 secs total energy = -1648.08515894 Ry Harris-Foulkes estimate = -1648.35635290 Ry estimated scf accuracy < 0.37003542 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 4.7 total cpu time spent up to now is 83.5 secs total energy = -1647.99304356 Ry Harris-Foulkes estimate = -1648.47666616 Ry estimated scf accuracy < 1.29326281 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 4.1 total cpu time spent up to now is 101.9 secs total energy = -1648.23098431 Ry Harris-Foulkes estimate = -1648.30865673 Ry estimated scf accuracy < 0.25800605 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.1 total cpu time spent up to now is 116.0 secs total energy = -1648.26053002 Ry Harris-Foulkes estimate = -1648.26300329 Ry estimated scf accuracy < 0.00842992 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-06, avg # of iterations = 4.9 total cpu time spent up to now is 139.4 secs total energy = -1648.26440971 Ry Harris-Foulkes estimate = -1648.26454138 Ry estimated scf accuracy < 0.00056251 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 2.4 total cpu time spent up to now is 153.0 secs total energy = -1648.26442849 Ry Harris-Foulkes estimate = -1648.26445573 Ry estimated scf accuracy < 0.00007949 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 4.4 total cpu time spent up to now is 169.5 secs total energy = -1648.26444740 Ry Harris-Foulkes estimate = -1648.26444959 Ry estimated scf accuracy < 0.00000684 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 3.2 total cpu time spent up to now is 184.4 secs total energy = -1648.26444822 Ry Harris-Foulkes estimate = -1648.26444853 Ry estimated scf accuracy < 0.00000071 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-10, avg # of iterations = 3.9 total cpu time spent up to now is 203.3 secs total energy = -1648.26444842 Ry Harris-Foulkes estimate = -1648.26444844 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-11, avg # of iterations = 2.9 total cpu time spent up to now is 218.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14787 PWs) bands (ev): -44.7004 -44.7004 -44.6900 -44.6900 -44.6731 -44.6731 -44.6628 -44.6628 -21.3987 -21.3987 -21.3750 -21.3750 -21.3354 -21.3354 -21.3026 -21.3026 -20.7554 -20.7554 -20.7463 -20.7463 -20.7346 -20.7346 -20.7110 -20.7110 -20.6879 -20.6879 -20.6500 -20.6500 -20.6361 -20.6361 -20.6246 -20.6246 2.6403 2.6403 3.6039 3.6039 4.1266 4.1266 4.2894 4.2894 4.4476 4.4476 4.4556 4.4556 4.5375 4.5375 4.5672 4.5672 4.6069 4.6069 4.6232 4.6232 4.6367 4.6367 4.7523 4.7523 4.7589 4.7589 4.7592 4.7592 4.8201 4.8201 4.9203 4.9203 4.9945 4.9945 5.1177 5.1177 5.1545 5.1545 5.3039 5.3039 5.3154 5.3154 5.3602 5.3602 5.3668 5.3668 5.4219 5.4219 5.4351 5.4351 5.4585 5.4585 5.5533 5.5533 5.5627 5.5627 5.5659 5.5659 5.5668 5.5668 5.6479 5.6479 5.6723 5.6723 5.6741 5.6741 5.6818 5.6818 5.6941 5.6941 5.7521 5.7521 5.8077 5.8077 5.8883 5.8883 5.9948 5.9948 6.0109 6.0109 6.1032 6.1032 6.1122 6.1122 6.3205 6.3205 9.6436 9.6436 10.1881 10.1881 10.2249 10.2249 10.3041 10.3041 10.6948 10.6948 10.8014 10.8014 10.8242 10.8242 10.8995 10.8995 10.9235 10.9235 11.4790 11.4790 11.4887 11.4887 11.6075 11.6075 11.6229 11.6229 12.2527 12.2527 12.2570 12.2570 12.5888 12.5888 12.7202 12.7202 13.9976 13.9976 14.0109 14.0109 14.1543 14.1543 14.3321 14.3321 14.3373 14.3373 14.7599 14.7599 14.7811 14.7811 15.4790 15.4790 15.5903 15.5903 15.5926 15.5926 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 0.9813 0.9813 0.9745 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2056 ( 14924 PWs) bands (ev): -44.6984 -44.6984 -44.6935 -44.6935 -44.6696 -44.6696 -44.6647 -44.6647 -21.3945 -21.3945 -21.3834 -21.3834 -21.3248 -21.3248 -21.3092 -21.3092 -20.7476 -20.7476 -20.7436 -20.7436 -20.7378 -20.7378 -20.7280 -20.7280 -20.6725 -20.6725 -20.6561 -20.6561 -20.6330 -20.6330 -20.6273 -20.6273 2.8420 2.8420 3.3129 3.3129 4.2598 4.2598 4.3769 4.3769 4.4489 4.4489 4.4689 4.4689 4.4730 4.4730 4.5186 4.5186 4.5275 4.5275 4.6639 4.6639 4.6958 4.6958 4.7053 4.7053 4.7545 4.7545 4.7701 4.7701 4.8384 4.8384 4.8744 4.8744 4.8979 4.8979 4.9276 4.9276 5.0813 5.0813 5.0867 5.0867 5.3669 5.3669 5.3744 5.3744 5.4398 5.4398 5.4542 5.4542 5.4585 5.4585 5.5018 5.5018 5.5447 5.5447 5.5586 5.5586 5.5590 5.5590 5.5709 5.5709 5.5911 5.5911 5.6341 5.6341 5.6706 5.6706 5.6849 5.6849 5.6861 5.6861 5.7321 5.7321 5.8450 5.8450 5.9059 5.9059 5.9414 5.9414 5.9681 5.9681 6.1053 6.1053 6.1099 6.1099 7.4888 7.4888 9.1188 9.1188 10.3097 10.3097 10.3211 10.3211 10.3447 10.3447 10.3459 10.3459 10.6270 10.6270 10.6549 10.6549 10.9620 10.9620 10.9809 10.9809 11.3485 11.3485 11.3673 11.3673 11.7652 11.7652 11.7714 11.7714 12.1124 12.1124 12.1138 12.1138 12.2953 12.2953 12.3437 12.3437 14.1361 14.1361 14.1445 14.1445 14.2868 14.2868 14.2888 14.2888 14.6367 14.6367 15.0061 15.0061 15.0701 15.0701 15.0906 15.0906 15.7349 15.7349 15.7438 15.7438 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 0.6948 0.6948 0.0612 0.0612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14869 PWs) bands (ev): -44.6987 -44.6987 -44.6884 -44.6884 -44.6747 -44.6747 -44.6644 -44.6644 -21.3954 -21.3954 -21.3715 -21.3715 -21.3396 -21.3396 -21.3078 -21.3078 -20.7557 -20.7557 -20.7443 -20.7443 -20.7365 -20.7365 -20.7029 -20.7029 -20.6901 -20.6901 -20.6496 -20.6496 -20.6380 -20.6380 -20.6272 -20.6272 2.8225 2.8225 3.7397 3.7397 4.1557 4.1557 4.3729 4.3729 4.4624 4.4624 4.5100 4.5100 4.5551 4.5551 4.5920 4.5920 4.6363 4.6363 4.6549 4.6549 4.6712 4.6712 4.7401 4.7401 4.7662 4.7662 4.8213 4.8213 4.8463 4.8463 4.9278 4.9278 4.9922 4.9922 5.1334 5.1334 5.1580 5.1580 5.2730 5.2730 5.2971 5.2971 5.3394 5.3394 5.3587 5.3587 5.3887 5.3887 5.4210 5.4210 5.4722 5.4722 5.5002 5.5002 5.5326 5.5326 5.5470 5.5470 5.5544 5.5544 5.6117 5.6117 5.6408 5.6408 5.6500 5.6500 5.6700 5.6700 5.6999 5.6999 5.7151 5.7151 5.7701 5.7701 5.8618 5.8618 5.9608 5.9608 5.9783 5.9783 6.0149 6.0149 6.0467 6.0467 6.6372 6.6372 8.3583 8.3583 9.2779 9.2779 10.0564 10.0564 10.5674 10.5674 10.5841 10.5841 10.6370 10.6370 10.8771 10.8771 10.9373 10.9373 11.0644 11.0644 11.5948 11.5948 11.7272 11.7272 11.8985 11.8985 12.1353 12.1353 12.2071 12.2071 12.3019 12.3019 12.8279 12.8279 12.9778 12.9778 13.6040 13.6040 13.8333 13.8333 14.2502 14.2502 14.3474 14.3474 14.3642 14.3642 14.4578 14.4578 14.4730 14.4730 15.2211 15.2211 15.5681 15.5681 15.7193 15.7193 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 0.9993 0.9993 0.5843 0.5843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2056 ( 14893 PWs) bands (ev): -44.6968 -44.6968 -44.6920 -44.6920 -44.6711 -44.6711 -44.6663 -44.6663 -21.3913 -21.3913 -21.3803 -21.3803 -21.3288 -21.3288 -21.3139 -21.3139 -20.7516 -20.7516 -20.7443 -20.7443 -20.7350 -20.7349 -20.7197 -20.7197 -20.6732 -20.6732 -20.6563 -20.6563 -20.6348 -20.6348 -20.6294 -20.6294 3.0149 3.0149 3.4592 3.4592 4.2955 4.2955 4.4589 4.4589 4.4706 4.4706 4.4847 4.4847 4.5288 4.5288 4.5519 4.5519 4.5793 4.5793 4.6975 4.6975 4.7335 4.7335 4.7429 4.7429 4.7627 4.7627 4.7789 4.7789 4.8555 4.8555 4.8666 4.8666 4.9300 4.9300 4.9491 4.9491 5.0966 5.0966 5.1047 5.1047 5.3252 5.3252 5.3684 5.3684 5.4035 5.4035 5.4196 5.4196 5.4508 5.4508 5.4774 5.4774 5.5075 5.5075 5.5259 5.5259 5.5455 5.5455 5.5679 5.5679 5.5772 5.5772 5.6261 5.6261 5.6405 5.6405 5.6651 5.6651 5.6775 5.6775 5.7080 5.7080 5.8101 5.8101 5.8736 5.8736 5.9034 5.9034 5.9335 5.9335 6.0151 6.0151 6.0301 6.0301 7.6925 7.6925 8.4792 8.4792 9.0384 9.0384 9.6324 9.6324 10.1642 10.1642 10.4188 10.4188 10.6526 10.6526 10.8380 10.8380 11.2055 11.2055 11.2695 11.2695 11.5860 11.5860 11.6094 11.6094 11.9327 11.9327 12.0556 12.0556 12.1922 12.1922 12.2447 12.2447 12.4864 12.4864 12.5546 12.5546 13.9534 13.9534 14.0359 14.0359 14.2537 14.2537 14.2596 14.2596 14.5398 14.5398 14.7145 14.7145 14.7291 14.7291 14.9424 14.9424 15.1654 15.1654 15.3147 15.3147 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 0.9998 0.9998 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14860 PWs) bands (ev): -44.6946 -44.6946 -44.6843 -44.6843 -44.6788 -44.6788 -44.6685 -44.6685 -21.3867 -21.3867 -21.3622 -21.3622 -21.3500 -21.3500 -21.3204 -21.3204 -20.7591 -20.7591 -20.7420 -20.7420 -20.7309 -20.7309 -20.6963 -20.6963 -20.6870 -20.6870 -20.6518 -20.6518 -20.6425 -20.6425 -20.6313 -20.6313 3.2710 3.2710 4.0539 4.0539 4.2214 4.2214 4.4904 4.4904 4.5763 4.5763 4.5998 4.5998 4.6195 4.6195 4.6343 4.6343 4.6932 4.6932 4.7302 4.7302 4.7352 4.7352 4.8212 4.8212 4.8404 4.8404 4.9133 4.9133 4.9424 4.9424 4.9722 4.9722 4.9898 4.9898 5.1359 5.1359 5.1815 5.1815 5.1988 5.1988 5.2218 5.2218 5.2786 5.2786 5.3017 5.3017 5.3429 5.3429 5.3534 5.3534 5.4284 5.4284 5.4681 5.4681 5.4846 5.4846 5.5086 5.5086 5.5435 5.5435 5.5490 5.5490 5.5801 5.5801 5.6075 5.6075 5.6322 5.6322 5.6590 5.6590 5.6906 5.6906 5.7140 5.7140 5.7407 5.7407 5.7721 5.7721 5.8907 5.8907 6.0166 6.0166 6.0401 6.0401 6.8734 6.8734 7.2961 7.2961 7.9775 7.9775 9.8496 9.8496 9.9528 9.9528 10.1031 10.1031 10.3325 10.3325 10.8746 10.8746 11.3381 11.3381 11.4458 11.4458 11.9906 11.9906 12.0400 12.0400 12.0411 12.0411 12.4174 12.4174 12.4288 12.4288 12.4349 12.4349 13.0782 13.0782 13.1391 13.1391 13.4146 13.4146 13.4625 13.4625 13.9127 13.9127 14.2189 14.2189 14.3146 14.3146 14.3515 14.3515 14.4068 14.4068 14.4565 14.4565 14.9780 14.9780 15.1281 15.1281 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 0.0003 0.0003 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 k = 0.0000 0.3849 0.2056 ( 14860 PWs) bands (ev): -44.6929 -44.6929 -44.6885 -44.6885 -44.6746 -44.6746 -44.6702 -44.6702 -21.3830 -21.3830 -21.3727 -21.3727 -21.3382 -21.3382 -21.3254 -21.3254 -20.7562 -20.7562 -20.7483 -20.7483 -20.7231 -20.7231 -20.7082 -20.7082 -20.6747 -20.6747 -20.6594 -20.6594 -20.6382 -20.6382 -20.6330 -20.6330 3.4307 3.4307 3.7903 3.7903 4.3828 4.3828 4.4987 4.4987 4.5337 4.5337 4.6076 4.6076 4.6429 4.6429 4.6684 4.6684 4.6939 4.6939 4.7304 4.7304 4.7531 4.7531 4.8338 4.8338 4.8477 4.8477 4.8623 4.8623 4.9244 4.9244 4.9468 4.9468 4.9661 4.9661 5.0886 5.0886 5.1279 5.1279 5.1613 5.1613 5.2115 5.2115 5.2759 5.2759 5.3292 5.3292 5.3560 5.3560 5.3896 5.3896 5.4231 5.4231 5.4518 5.4518 5.4691 5.4691 5.5267 5.5267 5.5407 5.5407 5.5549 5.5549 5.5706 5.5706 5.6086 5.6086 5.6270 5.6270 5.6480 5.6480 5.6755 5.6755 5.7201 5.7201 5.7529 5.7529 5.7668 5.7668 5.8128 5.8128 5.9215 5.9215 5.9832 5.9832 7.0346 7.0346 7.5619 7.5619 8.3258 8.3258 9.7451 9.7451 9.9546 9.9546 10.1359 10.1359 10.1930 10.1930 10.6166 10.6166 11.1313 11.1313 11.6057 11.6057 11.9042 11.9042 11.9778 11.9778 12.1817 12.1817 12.1934 12.1934 12.3464 12.3464 12.4544 12.4544 12.7407 12.7407 13.0046 13.0046 13.7634 13.7634 13.8063 13.8063 13.9744 13.9744 14.1833 14.1833 14.2175 14.2175 14.2434 14.2434 14.3298 14.3298 14.7247 14.7247 14.7471 14.7471 15.0146 15.0146 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 0.9999 0.9999 0.9998 0.9998 0.0508 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 14854 PWs) bands (ev): -44.6912 -44.6912 -44.6821 -44.6821 -44.6809 -44.6809 -44.6719 -44.6719 -21.3796 -21.3796 -21.3588 -21.3588 -21.3536 -21.3536 -21.3299 -21.3299 -20.7613 -20.7613 -20.7407 -20.7407 -20.7261 -20.7261 -20.6982 -20.6982 -20.6802 -20.6802 -20.6523 -20.6523 -20.6487 -20.6487 -20.6319 -20.6319 3.5632 3.5632 4.2323 4.2323 4.2563 4.2563 4.5038 4.5038 4.5896 4.5896 4.6628 4.6628 4.6919 4.6919 4.7080 4.7080 4.7257 4.7257 4.8000 4.8000 4.8128 4.8128 4.8738 4.8738 4.9101 4.9101 4.9538 4.9538 4.9805 4.9805 5.0345 5.0345 5.0386 5.0386 5.0640 5.0640 5.1885 5.1885 5.2235 5.2235 5.2258 5.2258 5.2816 5.2816 5.2878 5.2878 5.3196 5.3196 5.3707 5.3707 5.4118 5.4118 5.4244 5.4244 5.4339 5.4339 5.4648 5.4648 5.5094 5.5094 5.5151 5.5151 5.5520 5.5520 5.5652 5.5652 5.5843 5.5843 5.6212 5.6212 5.6801 5.6801 5.6865 5.6865 5.6932 5.6932 5.7697 5.7697 5.8059 5.8059 5.9017 5.9017 6.0164 6.0164 6.2030 6.2030 7.3359 7.3359 7.7773 7.7773 9.4332 9.4332 9.7725 9.7725 9.8627 9.8627 10.2505 10.2505 10.8714 10.8714 11.7073 11.7073 11.7213 11.7213 11.9165 11.9165 12.0752 12.0752 12.1583 12.1583 12.3909 12.3909 12.5840 12.5840 12.7189 12.7189 12.8077 12.8077 13.0635 13.0635 13.1518 13.1518 13.5132 13.5132 13.8410 13.8410 13.9828 13.9828 14.2520 14.2520 14.3592 14.3592 14.3798 14.3798 14.4701 14.4701 14.6810 14.6810 14.8354 14.8354 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2056 ( 14864 PWs) bands (ev): -44.6899 -44.6899 -44.6864 -44.6864 -44.6767 -44.6767 -44.6731 -44.6731 -21.3766 -21.3766 -21.3683 -21.3683 -21.3434 -21.3434 -21.3336 -21.3336 -20.7582 -20.7582 -20.7493 -20.7493 -20.7162 -20.7162 -20.7028 -20.7028 -20.6757 -20.6757 -20.6627 -20.6627 -20.6404 -20.6404 -20.6339 -20.6339 3.6886 3.6886 3.9708 3.9708 4.4475 4.4475 4.5123 4.5123 4.5780 4.5780 4.6309 4.6309 4.6921 4.6921 4.7068 4.7068 4.7488 4.7488 4.7978 4.7978 4.8304 4.8304 4.8391 4.8391 4.8953 4.8953 4.9346 4.9346 4.9573 4.9573 4.9966 4.9966 5.0768 5.0768 5.1253 5.1253 5.1421 5.1421 5.2248 5.2248 5.2365 5.2365 5.2781 5.2781 5.3045 5.3045 5.3508 5.3508 5.3699 5.3699 5.3973 5.3973 5.4300 5.4300 5.4359 5.4359 5.4957 5.4957 5.5363 5.5363 5.5384 5.5384 5.5524 5.5524 5.5770 5.5770 5.5850 5.5850 5.6018 5.6018 5.6616 5.6616 5.6720 5.6720 5.7057 5.7057 5.7301 5.7301 5.7844 5.7844 5.9195 5.9195 5.9804 5.9804 6.1322 6.1322 6.8427 6.8427 8.7087 8.7087 9.4610 9.4610 9.8788 9.8788 10.1158 10.1158 10.3014 10.3014 10.6128 10.6128 10.7490 10.7490 11.8627 11.8627 11.8920 11.8920 12.1432 12.1432 12.3312 12.3312 12.3446 12.3446 12.4239 12.4239 12.4272 12.4272 12.6551 12.6551 13.2065 13.2065 13.5468 13.5468 13.6522 13.6522 13.8584 13.8584 13.9987 13.9987 14.1559 14.1559 14.2312 14.2312 14.3332 14.3332 14.5137 14.5137 14.6521 14.6521 14.6595 14.6595 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 0.1403 0.1403 0.0573 0.0573 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14861 PWs) bands (ev): -44.6958 -44.6958 -44.6855 -44.6855 -44.6776 -44.6776 -44.6673 -44.6673 -21.3893 -21.3893 -21.3650 -21.3650 -21.3470 -21.3470 -21.3168 -21.3168 -20.7591 -20.7591 -20.7411 -20.7411 -20.7332 -20.7332 -20.6960 -20.6960 -20.6893 -20.6893 -20.6527 -20.6527 -20.6403 -20.6403 -20.6302 -20.6302 3.1437 3.1437 3.9760 3.9760 4.2048 4.2048 4.4877 4.4877 4.5314 4.5314 4.5711 4.5711 4.5864 4.5864 4.6191 4.6191 4.6737 4.6737 4.7071 4.7071 4.7365 4.7365 4.7645 4.7645 4.7924 4.7924 4.9014 4.9014 4.9196 4.9196 4.9483 4.9483 4.9899 4.9899 5.1586 5.1586 5.1718 5.1718 5.2043 5.2043 5.2494 5.2494 5.2922 5.2922 5.3274 5.3274 5.3474 5.3474 5.3980 5.3980 5.4226 5.4226 5.4806 5.4806 5.4988 5.4988 5.5107 5.5107 5.5244 5.5244 5.5711 5.5711 5.5940 5.5940 5.6270 5.6270 5.6433 5.6433 5.6735 5.6735 5.6942 5.6942 5.7634 5.7634 5.7854 5.7854 5.8246 5.8246 5.8726 5.8726 5.9811 5.9811 6.0522 6.0522 7.1069 7.1069 7.4217 7.4217 8.2373 8.2373 9.4599 9.4599 9.6754 9.6754 10.2509 10.2509 11.1170 11.1170 11.1567 11.1567 11.2257 11.2257 11.5344 11.5344 11.6701 11.6701 11.9085 11.9085 12.1427 12.1427 12.1928 12.1928 12.3763 12.3763 12.3912 12.3912 13.1440 13.1440 13.2028 13.2028 13.2688 13.2688 13.6002 13.6002 14.0813 14.0813 14.1809 14.1809 14.3157 14.3157 14.3677 14.3677 14.4021 14.4021 14.6724 14.6724 15.0152 15.0152 15.2406 15.2406 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 0.9998 0.9998 0.0059 0.0059 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2056 ( 14872 PWs) bands (ev): -44.6940 -44.6940 -44.6894 -44.6894 -44.6736 -44.6736 -44.6691 -44.6691 -21.3854 -21.3854 -21.3748 -21.3748 -21.3357 -21.3357 -21.3221 -21.3221 -20.7580 -20.7580 -20.7417 -20.7417 -20.7307 -20.7307 -20.7087 -20.7087 -20.6748 -20.6748 -20.6580 -20.6580 -20.6395 -20.6395 -20.6304 -20.6304 3.3153 3.3153 3.7052 3.7052 4.3611 4.3611 4.5002 4.5002 4.5132 4.5132 4.5802 4.5802 4.6051 4.6051 4.6424 4.6424 4.6565 4.6565 4.7143 4.7143 4.7467 4.7467 4.7832 4.7832 4.8061 4.8061 4.8631 4.8631 4.8886 4.8886 4.9205 4.9205 4.9485 4.9485 5.0421 5.0421 5.1206 5.1206 5.1470 5.1470 5.2418 5.2418 5.3147 5.3147 5.3521 5.3521 5.3666 5.3666 5.4193 5.4193 5.4394 5.4394 5.4520 5.4520 5.4906 5.4906 5.5230 5.5230 5.5420 5.5420 5.5622 5.5622 5.5951 5.5951 5.6069 5.6069 5.6407 5.6407 5.6644 5.6644 5.6780 5.6780 5.7499 5.7499 5.7723 5.7723 5.8230 5.8230 5.8586 5.8586 5.9403 5.9403 5.9584 5.9584 7.5825 7.5825 7.8386 7.8386 8.3277 8.3277 9.2781 9.2781 9.3422 9.3422 10.0917 10.0917 10.8162 10.8162 11.3130 11.3130 11.3363 11.3363 11.6246 11.6246 11.7446 11.7446 11.8087 11.8087 12.0163 12.0163 12.2018 12.2018 12.2221 12.2221 12.4584 12.4584 12.7162 12.7162 12.8797 12.8797 13.8129 13.8129 13.8776 13.8776 14.1102 14.1102 14.1242 14.1242 14.1937 14.1937 14.3890 14.3890 14.4308 14.4308 14.6720 14.6720 14.9051 14.9051 15.2077 15.2077 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 0.9995 0.9995 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 14869 PWs) bands (ev): -44.6912 -44.6912 -44.6821 -44.6821 -44.6809 -44.6809 -44.6718 -44.6718 -21.3796 -21.3796 -21.3593 -21.3593 -21.3532 -21.3532 -21.3298 -21.3298 -20.7636 -20.7636 -20.7368 -20.7368 -20.7282 -20.7282 -20.6938 -20.6938 -20.6816 -20.6816 -20.6593 -20.6593 -20.6462 -20.6462 -20.6298 -20.6298 3.5579 3.5579 4.2548 4.2548 4.2918 4.2918 4.5201 4.5201 4.5901 4.5901 4.6357 4.6357 4.6742 4.6742 4.7014 4.7014 4.7228 4.7228 4.7667 4.7667 4.7829 4.7829 4.8530 4.8530 4.8937 4.8937 4.9373 4.9373 4.9752 4.9752 4.9953 4.9953 5.0264 5.0264 5.0630 5.0630 5.1534 5.1534 5.1914 5.1914 5.2426 5.2426 5.2713 5.2713 5.3118 5.3118 5.3219 5.3219 5.3637 5.3637 5.3840 5.3840 5.4125 5.4125 5.4341 5.4341 5.4740 5.4740 5.5126 5.5126 5.5259 5.5259 5.5481 5.5481 5.5577 5.5577 5.5924 5.5924 5.6204 5.6204 5.6502 5.6502 5.6882 5.6882 5.7202 5.7202 5.7684 5.7684 5.8636 5.8636 5.9456 5.9456 6.2158 6.2158 6.4278 6.4278 7.3477 7.3477 7.7228 7.7228 8.7561 8.7561 9.2852 9.2852 9.7463 9.7463 11.0401 11.0401 11.2121 11.2121 11.7063 11.7063 11.7826 11.7826 12.0246 12.0246 12.1577 12.1577 12.2309 12.2309 12.3784 12.3784 12.5296 12.5296 12.5873 12.5873 12.8329 12.8329 13.1120 13.1120 13.1524 13.1524 13.4350 13.4350 13.9167 13.9167 13.9802 13.9802 14.1300 14.1300 14.3583 14.3583 14.4043 14.4043 14.4957 14.4957 14.6009 14.6009 15.0702 15.0702 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 0.9962 0.9962 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2056 ( 14860 PWs) bands (ev): -44.6899 -44.6899 -44.6864 -44.6864 -44.6767 -44.6767 -44.6731 -44.6731 -21.3767 -21.3767 -21.3683 -21.3683 -21.3434 -21.3434 -21.3335 -21.3335 -20.7635 -20.7635 -20.7399 -20.7399 -20.7243 -20.7243 -20.6952 -20.6952 -20.6788 -20.6788 -20.6616 -20.6616 -20.6470 -20.6470 -20.6290 -20.6290 3.6904 3.6904 3.9896 3.9896 4.4651 4.4651 4.5347 4.5347 4.5734 4.5734 4.6430 4.6430 4.6675 4.6675 4.6938 4.6938 4.7385 4.7385 4.7641 4.7641 4.8101 4.8101 4.8432 4.8432 4.8837 4.8837 4.9094 4.9094 4.9398 4.9398 4.9787 4.9787 5.0397 5.0397 5.0701 5.0701 5.1464 5.1464 5.1767 5.1767 5.2269 5.2269 5.2840 5.2840 5.3075 5.3075 5.3569 5.3569 5.3803 5.3803 5.4110 5.4110 5.4270 5.4270 5.4431 5.4431 5.4770 5.4770 5.5105 5.5105 5.5318 5.5318 5.5534 5.5534 5.5659 5.5659 5.6132 5.6132 5.6268 5.6268 5.6492 5.6492 5.6716 5.6716 5.6935 5.6935 5.7628 5.7628 5.8211 5.8211 5.9057 5.9057 5.9613 5.9613 6.5881 6.5881 7.0909 7.0909 8.4789 8.4789 8.7333 8.7333 8.9151 8.9151 10.3164 10.3164 10.6864 10.6864 11.3516 11.3516 11.4524 11.4524 11.6379 11.6379 12.0331 12.0331 12.1069 12.1069 12.2377 12.2377 12.3084 12.3084 12.3843 12.3843 12.4732 12.4732 12.7744 12.7744 13.1686 13.1686 13.5350 13.5350 13.6200 13.6200 13.7795 13.7795 13.9960 13.9960 14.1047 14.1047 14.2101 14.2101 14.2709 14.2709 14.3777 14.3777 14.7204 14.7204 14.9382 14.9382 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 0.9937 0.9937 0.4666 0.4666 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14892 PWs) bands (ev): -44.6867 -44.6867 -44.6867 -44.6867 -44.6764 -44.6764 -44.6764 -44.6764 -21.3709 -21.3709 -21.3680 -21.3680 -21.3441 -21.3441 -21.3401 -21.3401 -20.7666 -20.7666 -20.7323 -20.7323 -20.7283 -20.7283 -20.6865 -20.6865 -20.6805 -20.6805 -20.6682 -20.6682 -20.6484 -20.6484 -20.6278 -20.6278 3.7293 3.7293 4.2852 4.2852 4.5663 4.5663 4.5711 4.5711 4.5734 4.5734 4.6208 4.6208 4.6322 4.6322 4.7025 4.7025 4.7703 4.7703 4.7732 4.7732 4.7992 4.7992 4.8165 4.8165 4.8843 4.8843 4.9115 4.9115 4.9570 4.9570 4.9722 4.9722 5.0038 5.0038 5.0460 5.0460 5.1433 5.1433 5.1498 5.1498 5.2688 5.2688 5.2802 5.2802 5.2923 5.2923 5.3145 5.3145 5.3585 5.3585 5.3739 5.3739 5.4071 5.4071 5.4314 5.4314 5.4391 5.4391 5.4392 5.4392 5.5263 5.5263 5.5576 5.5576 5.5588 5.5588 5.6021 5.6021 5.6178 5.6178 5.6257 5.6257 5.7576 5.7576 5.7808 5.7808 5.8266 5.8266 5.8269 5.8269 5.9016 5.9016 6.4472 6.4472 6.5537 6.5537 6.5987 6.5987 7.9605 7.9605 8.4986 8.4986 8.5130 8.5130 10.1536 10.1536 10.1643 10.1643 11.9007 11.9007 12.0582 12.0582 12.1581 12.1581 12.1642 12.1642 12.4188 12.4188 12.4193 12.4193 12.4439 12.4439 12.4576 12.4576 12.4587 12.4587 12.5892 12.5892 12.6494 12.6494 13.3898 13.3898 13.4171 13.4171 13.7163 13.7163 13.7207 13.7207 14.1401 14.1401 14.3219 14.3219 14.3923 14.3923 14.4043 14.4043 14.6459 14.6459 15.7937 15.7937 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2056 ( 14844 PWs) bands (ev): -44.6867 -44.6867 -44.6867 -44.6867 -44.6764 -44.6764 -44.6764 -44.6764 -21.3709 -21.3709 -21.3678 -21.3678 -21.3441 -21.3441 -21.3403 -21.3403 -20.7674 -20.7674 -20.7321 -20.7321 -20.7277 -20.7277 -20.6844 -20.6844 -20.6805 -20.6805 -20.6684 -20.6684 -20.6519 -20.6519 -20.6263 -20.6263 3.8467 3.8467 4.1114 4.1114 4.5765 4.5765 4.5868 4.5868 4.6119 4.6119 4.6272 4.6272 4.6571 4.6571 4.7366 4.7366 4.7395 4.7395 4.7812 4.7812 4.8153 4.8153 4.8274 4.8274 4.8451 4.8451 4.9014 4.9014 4.9327 4.9327 4.9347 4.9347 4.9692 4.9692 5.0811 5.0811 5.1366 5.1366 5.1878 5.1878 5.2005 5.2005 5.2613 5.2613 5.3091 5.3091 5.3417 5.3417 5.3802 5.3802 5.3878 5.3878 5.4176 5.4176 5.4588 5.4588 5.4592 5.4592 5.4999 5.4999 5.5129 5.5129 5.5537 5.5537 5.5889 5.5889 5.6181 5.6181 5.6339 5.6339 5.6444 5.6444 5.7291 5.7291 5.7571 5.7571 5.7911 5.7911 5.8300 5.8300 5.8994 5.8994 6.0459 6.0459 6.6906 6.6906 6.7233 6.7233 8.0310 8.0310 8.0409 8.0409 8.9090 8.9090 10.5796 10.5796 10.8600 10.8600 10.8718 10.8718 12.0659 12.0659 12.0711 12.0711 12.1486 12.1486 12.2213 12.2213 12.2246 12.2246 12.3178 12.3178 12.4127 12.4127 12.4155 12.4155 12.8867 12.8867 13.3884 13.3884 13.4218 13.4218 13.4602 13.4602 13.6406 13.6406 13.7547 13.7547 13.7574 13.7574 14.1119 14.1119 14.3136 14.3136 14.3306 14.3306 14.7291 14.7291 14.9679 14.9679 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 0.9981 0.9981 0.9976 0.9976 0.3035 0.3035 0.0004 0.0004 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3065 ev ! total energy = -1648.26444842 Ry Harris-Foulkes estimate = -1648.26444843 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -619.34486281 Ry hartree contribution = 460.15652481 Ry xc contribution = -434.66177362 Ry ewald contribution = -1054.41369044 Ry smearing contrib. (-TS) = -0.00064636 Ry convergence has been achieved in 10 iterations Writing output data file TiZn2.save init_run : 4.47s CPU 4.58s WALL ( 1 calls) electrons : 210.43s CPU 213.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.22s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 188.48s CPU 190.95s WALL ( 11 calls) sum_band : 20.36s CPU 20.52s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.58s CPU 1.61s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.57s WALL ( 322 calls) cegterg : 180.44s CPU 181.92s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.58s WALL ( 154 calls) addusdens : 0.53s CPU 0.53s WALL ( 11 calls) Called by *egterg: h_psi : 99.87s CPU 100.77s WALL ( 836 calls) s_psi : 11.70s CPU 11.70s WALL ( 836 calls) g_psi : 0.24s CPU 0.27s WALL ( 668 calls) cdiaghg : 42.12s CPU 42.65s WALL ( 808 calls) cegterg:over : 10.72s CPU 10.70s WALL ( 668 calls) cegterg:upda : 9.16s CPU 9.14s WALL ( 668 calls) cegterg:last : 4.04s CPU 4.07s WALL ( 168 calls) cdiaghg:chol : 2.72s CPU 2.80s WALL ( 808 calls) cdiaghg:inve : 2.13s CPU 2.17s WALL ( 808 calls) cdiaghg:para : 3.92s CPU 3.91s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 76.49s CPU 77.39s WALL ( 836 calls) h_psi:vnl : 22.51s CPU 22.52s WALL ( 836 calls) add_vuspsi : 11.79s CPU 11.86s WALL ( 836 calls) General routines calbec : 14.31s CPU 14.26s WALL ( 990 calls) fft : 0.10s CPU 0.10s WALL ( 211 calls) fftw : 84.74s CPU 85.62s WALL ( 358352 calls) Parallel routines fft_scatter : 24.48s CPU 24.39s WALL ( 358563 calls) PWSCF : 3m40.93s CPU 3m48.31s WALL This run was terminated on: 21:20:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=