Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:35 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 5172 5172 734 Max 29 29 9 5215 5215 764 Sum 2077 2077 583 374395 374395 53979 bravais-lattice index = 14 lattice parameter (alat) = 8.5571 a.u. unit-cell volume = 2650.5978 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.557057 celldm(2)= 1.000000 celldm(3)= 4.884722 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 4.884722 ) 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 0.204720 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 ) ( 2.4423612 ) 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 0.0682400), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0682400), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0682400), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0682400), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0682400), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0682400), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0682400), 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: 374395 G-vectors FFT dimensions: ( 60, 60, 288) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.34 Mb ( 1328, 214) NL pseudopotentials 4.98 Mb ( 664, 492) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5189) G-vector shells 0.02 Mb ( 2198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.35 Mb ( 1328, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 3.21 Mb ( 492, 2, 214) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 177.94992, renormalised to 178.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 6.5 total cpu time spent up to now is 93.0 secs total energy = -1986.08163524 Ry Harris-Foulkes estimate = -1986.27301251 Ry estimated scf accuracy < 0.28295696 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 5.2 total cpu time spent up to now is 139.5 secs total energy = -1985.77186138 Ry Harris-Foulkes estimate = -1986.54619139 Ry estimated scf accuracy < 2.96178436 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 5.9 total cpu time spent up to now is 182.4 secs total energy = -1986.19943442 Ry Harris-Foulkes estimate = -1986.24725267 Ry estimated scf accuracy < 0.15588666 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 2.6 total cpu time spent up to now is 214.8 secs total energy = -1986.22109315 Ry Harris-Foulkes estimate = -1986.22632981 Ry estimated scf accuracy < 0.01234692 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 6.1 total cpu time spent up to now is 255.2 secs total energy = -1986.22355182 Ry Harris-Foulkes estimate = -1986.22426278 Ry estimated scf accuracy < 0.00150795 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-07, avg # of iterations = 3.4 total cpu time spent up to now is 289.8 secs total energy = -1986.22391983 Ry Harris-Foulkes estimate = -1986.22399056 Ry estimated scf accuracy < 0.00016805 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-08, avg # of iterations = 2.3 total cpu time spent up to now is 322.6 secs total energy = -1986.22395625 Ry Harris-Foulkes estimate = -1986.22395732 Ry estimated scf accuracy < 0.00000438 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 3.1 total cpu time spent up to now is 362.3 secs total energy = -1986.22395772 Ry Harris-Foulkes estimate = -1986.22395766 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 396.7 secs total energy = -1986.22395779 Ry Harris-Foulkes estimate = -1986.22395778 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-12, avg # of iterations = 3.1 total cpu time spent up to now is 433.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 46737 PWs) bands (ev): -39.0567 -39.0567 -39.0567 -39.0567 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -14.0014 -14.0014 -14.0014 -14.0014 -13.9642 -13.9642 -13.9642 -13.9642 -13.9263 -13.9263 -13.9263 -13.9263 -13.9263 -13.9263 -13.9263 -13.9263 -13.8808 -13.8808 -13.8808 -13.8808 -13.8355 -13.8355 -13.8355 -13.8355 -13.8350 -13.8350 -13.8350 -13.8350 -13.8261 -13.8261 -13.8261 -13.8261 -13.0081 -13.0081 -13.0081 -13.0081 -12.9791 -12.9791 -12.9791 -12.9791 -12.9321 -12.9321 -12.9321 -12.9321 -12.8718 -12.8718 -12.8718 -12.8718 -12.8395 -12.8395 -12.8390 -12.8390 -12.8269 -12.8269 -12.8262 -12.8262 -12.8207 -12.8207 -12.8206 -12.8206 -12.8020 -12.8020 -12.8017 -12.8017 -12.7940 -12.7940 -12.7938 -12.7938 -12.7880 -12.7880 -12.7880 -12.7880 -12.7677 -12.7677 -12.7676 -12.7676 -12.7625 -12.7625 -12.7624 -12.7624 -2.0179 -2.0179 -1.8992 -1.8992 -1.6242 -1.6242 -1.3621 -1.3621 -0.5884 -0.5884 -0.4082 -0.4082 0.2987 0.2987 0.2988 0.2988 0.3067 0.3067 0.3069 0.3069 0.3510 0.3510 0.3942 0.3942 0.4089 0.4089 0.4727 0.4727 0.6163 0.6163 0.6186 0.6186 0.6288 0.6288 0.6312 0.6312 0.7026 0.7026 0.7240 0.7240 0.7335 0.7335 0.7344 0.7344 0.7429 0.7429 0.7439 0.7439 0.7594 0.7594 0.9548 0.9548 2.3345 2.3345 3.2383 3.2383 4.2092 4.2092 6.0118 6.0118 6.4628 6.4628 7.3122 7.3122 7.3405 7.3405 7.6484 7.6484 7.6644 7.6644 7.7341 7.7341 7.8284 7.8284 8.0042 8.0042 8.1678 8.1678 8.1882 8.1882 8.4268 8.4268 8.7021 8.7021 8.7507 8.7507 9.0119 9.0119 9.0773 9.0773 9.1845 9.1845 9.3008 9.3008 9.3254 9.3254 9.6858 9.6858 9.7841 9.7841 9.8686 9.8686 10.0132 10.0132 10.2787 10.2787 10.3623 10.3623 10.3954 10.3954 10.4097 10.4097 10.6220 10.6220 10.9311 10.9311 11.1436 11.1436 11.2156 11.2156 11.3002 11.3002 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 0.9999 0.9999 0.9998 0.9998 0.9629 0.9629 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0682 ( 46755 PWs) bands (ev): -39.0567 -39.0567 -39.0567 -39.0567 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -14.0014 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0.7128 0.7337 0.7337 0.7342 0.7342 0.7432 0.7432 0.7437 0.7437 0.8023 0.8023 0.8951 0.8951 2.5139 2.5139 2.9286 2.9286 4.6201 4.6201 5.3605 5.3605 7.0914 7.0914 7.3100 7.3100 7.3794 7.3794 7.6649 7.6649 7.7060 7.7060 7.7061 7.7061 7.7879 7.7879 7.9387 7.9387 8.0534 8.0534 8.1431 8.1431 8.4545 8.4545 8.5875 8.5875 8.7598 8.7598 8.9141 8.9141 9.0763 9.0763 9.1253 9.1253 9.1582 9.1582 9.2157 9.2157 9.8569 9.8569 9.9787 9.9787 10.0360 10.0360 10.1229 10.1229 10.1351 10.1351 10.2088 10.2088 10.5173 10.5173 10.6655 10.6655 10.8421 10.8421 10.8773 10.8773 11.0835 11.0835 11.2113 11.2113 11.2455 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 46754 PWs) bands (ev): -39.0567 -39.0567 -39.0567 -39.0567 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8458 -38.8458 -13.9976 -13.9976 -13.9976 -13.9976 -13.9661 -13.9661 -13.9661 -13.9661 -13.9253 -13.9253 -13.9253 -13.9253 -13.9225 -13.9225 -13.9225 -13.9225 -13.8805 -13.8805 -13.8805 -13.8805 -13.8355 -13.8355 -13.8355 -13.8355 -13.8345 -13.8345 -13.8345 -13.8345 -13.8255 -13.8255 -13.8255 -13.8255 -13.0019 -13.0019 -13.0019 -13.0019 -12.9805 -12.9805 -12.9805 -12.9805 -12.9226 -12.9226 -12.9226 -12.9226 -12.8715 -12.8715 -12.8714 -12.8714 -12.8537 -12.8537 -12.8536 -12.8536 -12.8394 -12.8394 -12.8394 -12.8394 -12.8074 -12.8074 -12.8073 -12.8073 -12.8013 -12.8013 -12.8007 -12.8007 -12.7996 -12.7996 -12.7991 -12.7991 -12.7871 -12.7871 -12.7871 -12.7871 -12.7678 -12.7678 -12.7677 -12.7677 -12.7615 -12.7615 -12.7615 -12.7615 -1.7846 -1.7846 -1.6561 -1.6561 -1.4301 -1.4301 -1.1679 -1.1679 -0.3909 -0.3909 -0.2430 -0.2430 0.3120 0.3120 0.3128 0.3128 0.3217 0.3217 0.3226 0.3226 0.3507 0.3507 0.3837 0.3837 0.4358 0.4358 0.4848 0.4848 0.6255 0.6255 0.6282 0.6282 0.6502 0.6502 0.6529 0.6529 0.7017 0.7017 0.7212 0.7212 0.7267 0.7267 0.7385 0.7385 0.7413 0.7413 0.7423 0.7423 0.7784 0.7784 1.0056 1.0056 2.3798 2.3798 3.1686 3.1686 4.2514 4.2514 5.2759 5.2759 5.7665 5.7665 5.8755 5.8755 6.0790 6.0790 6.1302 6.1302 6.7378 6.7378 6.8312 6.8312 6.9463 6.9463 6.9976 6.9976 7.1324 7.1324 7.4600 7.4600 7.6369 7.6369 8.1139 8.1139 8.3032 8.3032 8.6087 8.6087 9.2516 9.2516 9.3386 9.3386 9.5134 9.5134 9.8133 9.8133 9.8727 9.8727 10.0661 10.0661 10.4303 10.4303 10.5365 10.5365 10.6296 10.6296 11.1244 11.1244 11.1537 11.1537 11.3296 11.3296 11.4605 11.4605 11.6648 11.6648 11.8689 11.8689 11.8907 11.8907 11.9779 11.9779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0682 ( 46738 PWs) bands (ev): -39.0567 -39.0567 -39.0567 -39.0567 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8459 -38.8458 -38.8458 -13.9976 -13.9976 -13.9976 -13.9976 -13.9661 -13.9661 -13.9661 -13.9661 -13.9253 -13.9253 -13.9253 -13.9253 -13.9225 -13.9225 -13.9225 -13.9225 -13.8805 -13.8805 -13.8805 -13.8805 -13.8355 -13.8355 -13.8355 -13.8355 -13.8345 -13.8345 -13.8345 -13.8345 -13.8255 -13.8255 -13.8255 -13.8255 -13.0019 -13.0019 -13.0019 -13.0019 -12.9805 -12.9805 -12.9805 -12.9805 -12.9226 -12.9226 -12.9226 -12.9226 -12.8714 -12.8714 -12.8714 -12.8714 -12.8536 -12.8536 -12.8536 -12.8536 -12.8394 -12.8394 -12.8394 -12.8394 -12.8074 -12.8074 -12.8073 -12.8073 -12.8012 -12.8012 -12.8009 -12.8009 -12.7994 -12.7994 -12.7992 -12.7992 -12.7871 -12.7871 -12.7871 -12.7871 -12.7678 -12.7678 -12.7678 -12.7678 -12.7615 -12.7615 -12.7615 -12.7615 -1.7624 -1.7624 -1.7033 -1.7033 -1.3544 -1.3544 -1.2295 -1.2295 -0.3468 -0.3468 -0.2739 -0.2739 0.3122 0.3122 0.3126 0.3126 0.3219 0.3219 0.3224 0.3224 0.3561 0.3561 0.3709 0.3709 0.4537 0.4537 0.4765 0.4765 0.6262 0.6262 0.6275 0.6275 0.6508 0.6508 0.6522 0.6522 0.7040 0.7040 0.7120 0.7120 0.7295 0.7295 0.7331 0.7331 0.7412 0.7412 0.7417 0.7417 0.8298 0.8298 0.9383 0.9383 2.5467 2.5467 2.9178 2.9178 4.5543 4.5543 5.0506 5.0506 5.7177 5.7177 5.7778 5.7778 6.1162 6.1162 6.2685 6.2685 6.7189 6.7189 6.8179 6.8179 6.8924 6.8924 6.9368 6.9368 7.2781 7.2781 7.4872 7.4872 7.7358 7.7358 8.1226 8.1226 8.3016 8.3016 8.5058 8.5058 9.1726 9.1726 9.2933 9.2933 9.5223 9.5223 9.5743 9.5743 10.0153 10.0153 10.1982 10.1982 10.4501 10.4501 10.6328 10.6328 10.8230 10.8230 10.9094 10.9094 11.0645 11.0645 11.4018 11.4018 11.5406 11.5406 11.6923 11.6923 11.7715 11.7715 11.8063 11.8063 11.9604 11.9604 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 0.9582 0.9582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 46798 PWs) bands (ev): -39.0567 -39.0567 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9917 -13.9917 -13.9917 -13.9917 -13.9654 -13.9654 -13.9654 -13.9654 -13.9238 -13.9238 -13.9238 -13.9238 -13.9170 -13.9170 -13.9170 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3.7307 3.7307 4.1780 4.1780 4.6035 4.6035 4.6459 4.6459 5.3426 5.3426 5.4966 5.4966 6.0061 6.0061 6.2658 6.2658 6.3143 6.3143 6.3582 6.3582 6.9478 6.9478 7.1086 7.1086 7.2951 7.2951 7.5026 7.5026 7.8890 7.8890 8.5388 8.5388 8.9269 8.9269 9.1407 9.1407 9.4544 9.4544 9.5771 9.5771 9.7866 9.7866 9.9566 9.9566 10.1167 10.1167 10.6616 10.6616 10.8299 10.8299 11.1451 11.1451 11.5011 11.5011 11.6460 11.6460 12.0871 12.0871 12.2225 12.2225 13.1709 13.1709 13.2374 13.2374 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 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0.3849 0.0682 ( 46828 PWs) bands (ev): -39.0567 -39.0567 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9917 -13.9917 -13.9917 -13.9917 -13.9654 -13.9654 -13.9654 -13.9654 -13.9238 -13.9238 -13.9238 -13.9238 -13.9170 -13.9170 -13.9170 -13.9170 -13.8798 -13.8798 -13.8798 -13.8798 -13.8355 -13.8355 -13.8355 -13.8355 -13.8334 -13.8334 -13.8334 -13.8334 -13.8242 -13.8242 -13.8242 -13.8242 -12.9891 -12.9891 -12.9891 -12.9891 -12.9777 -12.9777 -12.9777 -12.9777 -12.9054 -12.9054 -12.9054 -12.9054 -12.8850 -12.8850 -12.8849 -12.8849 -12.8705 -12.8705 -12.8705 -12.8705 -12.8402 -12.8402 -12.8402 -12.8402 -12.8202 -12.8202 -12.8201 -12.8201 -12.7991 -12.7991 -12.7989 -12.7989 -12.7980 -12.7980 -12.7979 -12.7979 -12.7854 -12.7854 -12.7854 -12.7854 -12.7680 -12.7680 -12.7680 -12.7680 -12.7595 -12.7595 -12.7595 -12.7595 -1.1302 -1.1302 -1.0650 -1.0650 -0.8428 -0.8428 -0.7341 -0.7341 0.0021 0.0021 0.0258 0.0258 0.3336 0.3336 0.3360 0.3360 0.3546 0.3546 0.3634 0.3634 0.4028 0.4028 0.4110 0.4110 0.5203 0.5203 0.5305 0.5305 0.6619 0.6619 0.6634 0.6634 0.6850 0.6850 0.6893 0.6893 0.7116 0.7116 0.7204 0.7204 0.7354 0.7354 0.7380 0.7380 0.7724 0.7724 0.7976 0.7976 1.0032 1.0032 1.1824 1.1824 2.1067 2.1067 2.3076 2.3076 3.4849 3.4849 3.6296 3.6296 4.3096 4.3096 4.5173 4.5173 4.7350 4.7350 5.0102 5.0102 5.8752 5.8752 6.0393 6.0393 6.1431 6.1431 6.2244 6.2244 6.5359 6.5359 6.7879 6.7879 7.0976 7.0976 7.3019 7.3019 7.5190 7.5190 7.7661 7.7661 8.8194 8.8194 9.0104 9.0104 9.0905 9.0905 9.3045 9.3045 9.6312 9.6312 9.6456 9.6456 10.0748 10.0748 10.1537 10.1537 10.6850 10.6850 10.7988 10.7988 10.9048 10.9048 11.1935 11.1935 11.9747 11.9747 12.3426 12.3426 12.6090 12.6090 12.7796 12.7796 13.1564 13.1565 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 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1.0000 1.0000 0.7112 0.7112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 46806 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9901 -13.9901 -13.9901 -13.9901 -13.9624 -13.9624 -13.9624 -13.9624 -13.9238 -13.9238 -13.9238 -13.9238 -13.9150 -13.9150 -13.9150 -13.9150 -13.8795 -13.8795 -13.8795 -13.8795 -13.8355 -13.8355 -13.8354 -13.8354 -13.8329 -13.8329 -13.8329 -13.8329 -13.8236 -13.8236 -13.8236 -13.8236 -12.9841 -12.9841 -12.9841 -12.9841 -12.9710 -12.9710 -12.9710 -12.9710 -12.9039 -12.9039 -12.9039 -12.9039 -12.8932 -12.8932 -12.8931 -12.8931 -12.8702 -12.8702 -12.8701 -12.8701 -12.8407 -12.8407 -12.8405 -12.8405 -12.8298 -12.8298 -12.8295 -12.8295 -12.7993 -12.7993 -12.7984 -12.7984 -12.7978 -12.7978 -12.7971 -12.7971 -12.7845 -12.7845 -12.7845 -12.7845 -12.7681 -12.7681 -12.7680 -12.7680 -12.7585 -12.7585 -12.7584 -12.7584 -0.6832 -0.6832 -0.6699 -0.6699 -0.3085 -0.3085 -0.2671 -0.2671 0.0900 0.0900 0.1116 0.1116 0.3199 0.3199 0.3225 0.3225 0.3748 0.3748 0.4034 0.4034 0.4426 0.4426 0.4984 0.4984 0.5240 0.5240 0.5679 0.5679 0.6439 0.6439 0.6487 0.6487 0.6925 0.6925 0.7006 0.7006 0.7292 0.7292 0.7300 0.7300 0.7661 0.7661 0.7686 0.7686 0.8800 0.8800 0.9509 0.9509 1.0424 1.0424 1.3596 1.3596 1.6476 1.6476 2.0241 2.0241 2.6251 2.6251 2.6830 2.6830 3.1506 3.1506 3.3918 3.3918 5.0229 5.0229 5.2097 5.2097 5.7094 5.7094 5.8077 5.8077 5.9440 5.9440 6.0175 6.0175 6.0359 6.0359 6.4424 6.4424 6.7559 6.7559 6.9966 6.9966 7.2049 7.2049 7.6159 7.6159 8.5886 8.5886 8.8908 8.8908 8.9355 8.9355 9.3002 9.3002 9.3048 9.3048 9.3532 9.3532 9.4535 9.4535 10.2529 10.2529 10.4202 10.4202 10.5386 10.5386 10.7649 10.7649 11.3201 11.3201 11.4608 11.4608 12.1202 12.1202 12.5244 12.5244 12.7372 12.7372 12.8741 12.8741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0682 ( 46830 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9901 -13.9901 -13.9901 -13.9901 -13.9624 -13.9624 -13.9624 -13.9624 -13.9238 -13.9238 -13.9238 -13.9238 -13.9150 -13.9150 -13.9150 -13.9150 -13.8795 -13.8795 -13.8795 -13.8795 -13.8355 -13.8355 -13.8354 -13.8354 -13.8329 -13.8329 -13.8329 -13.8329 -13.8236 -13.8236 -13.8236 -13.8236 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6.7409 6.7409 7.0762 7.0762 7.2400 7.2400 7.5021 7.5021 8.6224 8.6224 8.8878 8.8878 8.9400 8.9400 8.9575 8.9575 9.4664 9.4664 9.5211 9.5211 9.5561 9.5561 9.8423 9.8423 10.6924 10.6924 10.7944 10.7944 10.9192 10.9192 11.1043 11.1043 11.2327 11.2327 11.9906 11.9906 12.5844 12.5844 12.9095 12.9095 13.2462 13.2462 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 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0.7186 0.7264 0.7264 0.7345 0.7345 0.7525 0.7525 0.8092 0.8092 0.8217 0.8217 1.1792 1.1792 2.2099 2.2099 2.7182 2.7182 3.8817 3.8817 4.2547 4.2547 4.8694 4.8694 4.9074 4.9074 4.9894 4.9894 5.2601 5.2601 5.7764 5.7764 5.8600 5.8600 6.0350 6.0350 6.1600 6.1600 6.3688 6.3688 6.6453 6.6453 6.8403 6.8403 6.9419 6.9419 7.6523 7.6523 7.9120 7.9120 9.6115 9.6115 9.7653 9.7653 9.8522 9.8522 10.1772 10.1772 10.2868 10.2868 10.4445 10.4445 10.5519 10.5519 10.7853 10.7853 10.9068 10.9068 11.3316 11.3316 11.3467 11.3467 11.4098 11.4098 11.4900 11.4900 11.7136 11.7136 11.7923 11.7923 11.9495 11.9495 12.1914 12.1914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 k = 0.1667 0.2887 0.0682 ( 46774 PWs) bands (ev): -39.0567 -39.0567 -39.0567 -39.0567 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9932 -13.9932 -13.9932 -13.9932 -13.9656 -13.9656 -13.9656 -13.9656 -13.9263 -13.9263 -13.9263 -13.9263 -13.9163 -13.9163 -13.9163 -13.9163 -13.8801 -13.8801 -13.8799 -13.8799 -13.8356 -13.8356 -13.8352 -13.8352 -13.8339 -13.8339 -13.8336 -13.8336 -13.8246 -13.8246 -13.8245 -13.8245 -12.9925 -12.9925 -12.9924 -12.9924 -12.9789 -12.9789 -12.9789 -12.9789 -12.9097 -12.9097 -12.9097 -12.9097 -12.8775 -12.8775 -12.8773 -12.8773 -12.8708 -12.8708 -12.8703 -12.8703 -12.8402 -12.8402 -12.8398 -12.8398 -12.8172 -12.8172 -12.8171 -12.8171 -12.7993 -12.7993 -12.7991 -12.7991 -12.7976 -12.7976 -12.7975 -12.7975 -12.7858 -12.7858 -12.7858 -12.7858 -12.7681 -12.7681 -12.7679 -12.7679 -12.7602 -12.7602 -12.7599 -12.7599 -1.3219 -1.3219 -1.2562 -1.2562 -0.9969 -0.9969 -0.8790 -0.8790 -0.0786 -0.0786 -0.0227 -0.0227 0.3314 0.3314 0.3336 0.3336 0.3469 0.3469 0.3517 0.3517 0.3681 0.3681 0.3859 0.3859 0.4841 0.4841 0.5445 0.5445 0.6492 0.6492 0.6522 0.6522 0.6775 0.6775 0.6854 0.6855 0.7039 0.7039 0.7134 0.7134 0.7264 0.7264 0.7344 0.7344 0.7541 0.7541 0.7678 0.7678 0.9259 0.9259 1.0873 1.0873 2.3412 2.3412 2.5891 2.5891 3.9815 3.9815 4.1646 4.1646 4.8198 4.8198 4.8959 4.8959 5.0908 5.0908 5.2700 5.2700 5.7759 5.7759 5.8822 5.8822 5.9698 5.9698 6.1052 6.1052 6.5074 6.5074 6.6419 6.6419 6.7772 6.7772 6.8676 6.8676 7.7614 7.7614 7.8983 7.8983 9.5125 9.5125 9.6285 9.6285 9.9981 9.9981 10.3152 10.3152 10.4330 10.4330 10.4766 10.4766 10.5192 10.5192 10.6078 10.6078 10.8947 10.8947 11.2015 11.2015 11.3645 11.3645 11.4213 11.4213 11.4749 11.4749 11.6831 11.6831 11.9041 11.9041 12.0295 12.0295 12.0372 12.0372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7778 0.7778 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 k = 0.1667 0.4811-0.0000 ( 46789 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9913 -13.9913 -13.9913 -13.9913 -13.9593 -13.9593 -13.9593 -13.9593 -13.9303 -13.9303 -13.9303 -13.9303 -13.9103 -13.9103 -13.9103 -13.9103 -13.8796 -13.8796 -13.8793 -13.8793 -13.8356 -13.8356 -13.8350 -13.8350 -13.8332 -13.8332 -13.8330 -13.8330 -13.8237 -13.8237 -13.8235 -13.8235 -12.9866 -12.9866 -12.9866 -12.9866 -12.9671 -12.9671 -12.9671 -12.9671 -12.9069 -12.9069 -12.9069 -12.9069 -12.8911 -12.8911 -12.8911 -12.8911 -12.8704 -12.8704 -12.8698 -12.8698 -12.8409 -12.8409 -12.8401 -12.8401 -12.8320 -12.8320 -12.8318 -12.8318 -12.7981 -12.7981 -12.7976 -12.7976 -12.7968 -12.7968 -12.7965 -12.7965 -12.7846 -12.7846 -12.7844 -12.7844 -12.7684 -12.7684 -12.7680 -12.7680 -12.7588 -12.7588 -12.7584 -12.7584 -0.7204 -0.7204 -0.6709 -0.6709 -0.3818 -0.3818 -0.3055 -0.3055 0.0690 0.0690 0.1768 0.1768 0.3283 0.3283 0.3341 0.3341 0.3647 0.3648 0.3788 0.3788 0.4333 0.4333 0.4582 0.4582 0.5265 0.5265 0.6186 0.6186 0.6570 0.6570 0.6618 0.6618 0.6930 0.6930 0.7065 0.7065 0.7241 0.7241 0.7296 0.7297 0.7468 0.7468 0.7505 0.7505 0.8719 0.8719 0.9659 0.9659 1.1121 1.1121 1.4345 1.4345 1.6462 1.6462 1.9348 1.9348 2.8606 2.8606 3.0307 3.0307 3.5030 3.5030 3.7747 3.7747 4.8112 4.8112 5.0382 5.0382 5.2095 5.2095 5.2619 5.2619 5.3825 5.3825 5.7255 5.7255 5.8604 5.8604 6.0346 6.0346 6.2253 6.2253 6.5633 6.5633 7.0914 7.0914 7.2185 7.2185 9.2969 9.2969 9.3356 9.3356 9.7425 9.7425 9.8176 9.8176 10.2566 10.2566 10.3317 10.3317 10.5341 10.5341 10.5921 10.5921 10.8480 10.8480 11.2651 11.2651 11.3292 11.3292 11.5781 11.5781 11.8106 11.8106 12.0810 12.0810 12.4081 12.4081 12.5755 12.5755 13.0287 13.0293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0682 ( 46808 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9913 -13.9913 -13.9913 -13.9913 -13.9593 -13.9593 -13.9593 -13.9593 -13.9303 -13.9303 -13.9303 -13.9303 -13.9103 -13.9103 -13.9103 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2.9826 2.9826 3.5748 3.5748 3.7097 3.7097 4.8884 4.8884 5.0538 5.0538 5.1326 5.1326 5.2078 5.2078 5.4487 5.4487 5.6385 5.6385 5.8593 5.8593 6.0878 6.0878 6.2739 6.2739 6.5479 6.5479 7.0792 7.0792 7.2275 7.2275 9.1459 9.1459 9.3025 9.3025 9.7666 9.7666 10.0751 10.0751 10.2740 10.2740 10.4018 10.4018 10.4903 10.4903 10.5327 10.5327 10.9090 10.9090 11.2011 11.2011 11.2636 11.2636 11.6022 11.6022 11.7442 11.7442 11.8892 11.8892 12.2485 12.2485 12.8253 12.8253 13.2062 13.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 46824 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9920 -13.9920 -13.9920 -13.9920 -13.9505 -13.9505 -13.9505 -13.9505 -13.9391 -13.9391 -13.9391 -13.9391 -13.9061 -13.9061 -13.9061 -13.9061 -13.8795 -13.8795 -13.8791 -13.8791 -13.8355 -13.8355 -13.8346 -13.8346 -13.8332 -13.8332 -13.8329 -13.8329 -13.8234 -13.8234 -13.8231 -13.8231 -12.9870 -12.9870 -12.9869 -12.9869 -12.9556 -12.9556 -12.9556 -12.9556 -12.9176 -12.9176 -12.9176 -12.9176 -12.8884 -12.8884 -12.8883 -12.8883 -12.8704 -12.8704 -12.8696 -12.8696 -12.8410 -12.8410 -12.8399 -12.8399 -12.8386 -12.8386 -12.8383 -12.8382 -12.7974 -12.7974 -12.7967 -12.7967 -12.7962 -12.7962 -12.7962 -12.7962 -12.7842 -12.7842 -12.7838 -12.7838 -12.7687 -12.7687 -12.7681 -12.7681 -12.7585 -12.7585 -12.7580 -12.7580 -0.5461 -0.5461 -0.5044 -0.5044 0.0858 0.0858 0.2048 0.2048 0.2098 0.2098 0.2241 0.2241 0.2509 0.2509 0.3123 0.3123 0.3662 0.3662 0.3713 0.3713 0.4981 0.4981 0.5102 0.5102 0.5359 0.5359 0.5423 0.5423 0.5765 0.5765 0.6654 0.6654 0.7150 0.7150 0.7225 0.7225 0.7236 0.7236 0.7289 0.7289 0.8538 0.8538 0.8551 0.8551 0.8575 0.8575 0.8597 0.8597 1.0158 1.0158 1.1089 1.1089 1.9318 1.9318 1.9924 1.9924 2.7013 2.7013 2.7731 2.7731 3.3227 3.3227 3.3718 3.3718 4.3342 4.3342 4.4696 4.4696 4.5887 4.5887 4.9172 4.9172 5.0577 5.0577 5.1948 5.1948 5.8909 5.8909 5.9148 5.9148 5.9158 5.9158 6.6086 6.6086 6.7043 6.7043 6.7145 6.7145 8.7442 8.7442 9.4652 9.4652 9.4982 9.4982 10.4823 10.4823 10.5287 10.5287 10.7996 10.7996 10.8223 10.8223 11.3675 11.3675 11.3696 11.3696 12.4408 12.4408 12.5544 12.5544 12.8575 12.8575 12.8982 12.8982 13.1149 13.1149 13.1265 13.1265 13.2171 13.2171 13.2263 13.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0682 ( 46785 PWs) bands (ev): -39.0566 -39.0566 -39.0566 -39.0566 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -38.8458 -13.9920 -13.9920 -13.9920 -13.9920 -13.9505 -13.9505 -13.9505 -13.9505 -13.9391 -13.9391 -13.9391 -13.9391 -13.9061 -13.9061 -13.9061 -13.9061 -13.8795 -13.8795 -13.8791 -13.8791 -13.8355 -13.8355 -13.8346 -13.8346 -13.8332 -13.8332 -13.8329 -13.8329 -13.8234 -13.8234 -13.8231 -13.8231 -12.9870 -12.9870 -12.9869 -12.9869 -12.9556 -12.9556 -12.9556 -12.9556 -12.9176 -12.9176 -12.9176 -12.9176 -12.8884 -12.8884 -12.8883 -12.8883 -12.8704 -12.8704 -12.8696 -12.8696 -12.8410 -12.8410 -12.8399 -12.8399 -12.8385 -12.8385 -12.8383 -12.8383 -12.7974 -12.7974 -12.7967 -12.7967 -12.7963 -12.7963 -12.7962 -12.7962 -12.7842 -12.7842 -12.7838 -12.7838 -12.7687 -12.7687 -12.7681 -12.7681 -12.7585 -12.7585 -12.7580 -12.7580 -0.5461 -0.5461 -0.5044 -0.5044 0.0859 0.0859 0.2045 0.2045 0.2100 0.2100 0.2239 0.2239 0.2514 0.2514 0.3120 0.3120 0.3664 0.3664 0.3712 0.3712 0.4988 0.4988 0.5095 0.5095 0.5370 0.5370 0.5412 0.5412 0.5763 0.5763 0.6654 0.6654 0.7152 0.7152 0.7225 0.7225 0.7236 0.7236 0.7289 0.7289 0.8533 0.8533 0.8558 0.8558 0.8579 0.8579 0.8590 0.8590 1.0158 1.0158 1.1088 1.1088 1.9351 1.9351 1.9889 1.9889 2.7020 2.7020 2.7738 2.7738 3.3199 3.3199 3.3692 3.3692 4.3478 4.3478 4.4858 4.4858 4.6529 4.6529 4.8113 4.8113 5.0282 5.0282 5.1503 5.1503 5.9561 5.9561 5.9657 5.9657 6.0925 6.0925 6.4294 6.4294 6.6583 6.6583 6.6720 6.6720 9.0230 9.0230 9.5860 9.5860 9.6210 9.6210 9.6795 9.6795 10.4199 10.4199 10.4285 10.4285 11.4079 11.4079 11.9043 11.9043 11.9157 11.9157 12.2753 12.2753 12.4741 12.4741 12.4904 12.4904 12.8958 12.8958 12.9126 12.9126 12.9730 12.9730 13.0528 13.0528 13.1527 13.1528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7784 ev ! total energy = -1986.22395779 Ry Harris-Foulkes estimate = -1986.22395779 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -941.37655372 Ry hartree contribution = 601.26413745 Ry xc contribution = -595.26470598 Ry ewald contribution = -1050.84651380 Ry smearing contrib. (-TS) = -0.00032173 Ry convergence has been achieved in 10 iterations Writing output data file Li3xZnSn2x2.save init_run : 20.11s CPU 13.93s WALL ( 1 calls) electrons : 571.34s CPU 417.16s WALL ( 1 calls) Called by init_run: wfcinit : 17.92s CPU 12.63s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 435.86s CPU 346.44s WALL ( 11 calls) sum_band : 126.40s CPU 65.47s WALL ( 11 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 11 calls) v_h : 0.05s CPU 0.02s WALL ( 11 calls) v_xc : 0.29s CPU 0.15s WALL ( 11 calls) newd : 8.92s CPU 5.12s WALL ( 11 calls) mix_rho : 0.28s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.14s CPU 1.16s WALL ( 322 calls) cegterg : 408.52s CPU 332.14s WALL ( 154 calls) Called by sum_band: sum_band:bec : 8.47s CPU 4.30s WALL ( 154 calls) addusdens : 4.59s CPU 3.10s WALL ( 11 calls) Called by *egterg: h_psi : 274.44s CPU 197.15s WALL ( 785 calls) s_psi : 23.77s CPU 23.73s WALL ( 785 calls) g_psi : 0.60s CPU 0.60s WALL ( 617 calls) cdiaghg : 53.90s CPU 54.08s WALL ( 757 calls) cegterg:over : 23.34s CPU 23.37s WALL ( 617 calls) cegterg:upda : 21.58s CPU 21.81s WALL ( 617 calls) cegterg:last : 7.72s CPU 7.72s WALL ( 154 calls) cdiaghg:chol : 2.78s CPU 2.84s WALL ( 757 calls) cdiaghg:inve : 2.19s CPU 2.21s WALL ( 757 calls) cdiaghg:para : 4.51s CPU 4.51s WALL ( 1514 calls) Called by h_psi: h_psi:vloc : 228.96s CPU 152.07s WALL ( 785 calls) h_psi:vnl : 43.15s CPU 43.40s WALL ( 785 calls) add_vuspsi : 21.43s CPU 21.68s WALL ( 785 calls) General routines calbec : 45.70s CPU 33.88s WALL ( 939 calls) fft : 1.17s CPU 0.60s WALL ( 211 calls) fftw : 301.23s CPU 186.22s WALL ( 418560 calls) Parallel routines fft_scatter : 129.91s CPU 96.11s WALL ( 418771 calls) PWSCF : 10m16.36s CPU 7m49.51s WALL This run was terminated on: 17:20:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=