Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:25:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 21 6 2838 1739 254 Max 31 22 7 2849 1772 268 Sum 2161 1555 433 204611 126199 18675 bravais-lattice index = 14 lattice parameter (alat) = 10.8773 a.u. unit-cell volume = 2809.5458 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.877263 celldm(2)= 1.000000 celldm(3)= 2.520848 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 2.520848 ) 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 0.396692 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2604239 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2604239 ) 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 ) ( -1.2604239 ) 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 ) ( -1.2604239 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2604239 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2604239 ) 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 ) ( 1.2604239 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2604239 ) 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 ) ( 1.2604239 ) 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 ) ( 1.2604239 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2604239 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2604239 ) 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 0.1322306), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1322306), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1322306), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1322306), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1322306), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1322306), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1322306), 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: 204611 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 126199 G-vectors FFT dimensions: ( 48, 48, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 464, 214) NL pseudopotentials 2.41 Mb ( 232, 680) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2842) G-vector shells 0.01 Mb ( 1436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.06 Mb ( 464, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 177.99246, renormalised to 178.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 82.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-04, avg # of iterations = 1.1 total cpu time spent up to now is 70.7 secs total energy = -1420.84527754 Ry Harris-Foulkes estimate = -1422.10912688 Ry estimated scf accuracy < 1.70342130 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-04, avg # of iterations = 4.4 total cpu time spent up to now is 113.8 secs total energy = -1420.06341086 Ry Harris-Foulkes estimate = -1422.61479496 Ry estimated scf accuracy < 7.05206109 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-04, avg # of iterations = 5.9 total cpu time spent up to now is 159.6 secs total energy = -1421.54486852 Ry Harris-Foulkes estimate = -1421.81699812 Ry estimated scf accuracy < 0.90426739 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 186.3 secs total energy = -1421.62128144 Ry Harris-Foulkes estimate = -1421.64369244 Ry estimated scf accuracy < 0.08474443 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 6.1 total cpu time spent up to now is 227.5 secs total energy = -1421.62543504 Ry Harris-Foulkes estimate = -1421.63464390 Ry estimated scf accuracy < 0.02777083 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 6.0 total cpu time spent up to now is 269.0 secs total energy = -1421.62858190 Ry Harris-Foulkes estimate = -1421.63135219 Ry estimated scf accuracy < 0.00849854 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 3.2 total cpu time spent up to now is 301.6 secs total energy = -1421.62989061 Ry Harris-Foulkes estimate = -1421.62990302 Ry estimated scf accuracy < 0.00005501 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 5.1 total cpu time spent up to now is 348.4 secs total energy = -1421.62993516 Ry Harris-Foulkes estimate = -1421.62993809 Ry estimated scf accuracy < 0.00001070 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 2.7 total cpu time spent up to now is 377.6 secs total energy = -1421.62993665 Ry Harris-Foulkes estimate = -1421.62993672 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.9 total cpu time spent up to now is 414.7 secs total energy = -1421.62993677 Ry Harris-Foulkes estimate = -1421.62993678 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.4 total cpu time spent up to now is 443.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15715 PWs) bands (ev): -57.6684 -57.6684 -57.6683 -57.6683 -57.6540 -57.6540 -57.6540 -57.6540 -57.6163 -57.6163 -57.6163 -57.6163 -30.7203 -30.7203 -30.7202 -30.7202 -30.6880 -30.6880 -30.6880 -30.6880 -30.6154 -30.6154 -30.6154 -30.6154 -22.3760 -22.3760 -22.3760 -22.3760 -22.2425 -22.2425 -22.2425 -22.2425 -22.1540 -22.1540 -22.1540 -22.1540 -22.1111 -22.1111 -22.1111 -22.1111 -22.0865 -22.0865 -22.0865 -22.0865 -21.9456 -21.9456 -21.9456 -21.9456 -12.7089 -12.7089 -12.7089 -12.7089 -12.6944 -12.6944 -12.6939 -12.6939 -11.6736 -11.6736 -11.6736 -11.6736 -11.6606 -11.6606 -11.6605 -11.6605 -11.6566 -11.6566 -11.6559 -11.6559 -6.0105 -6.0105 -5.9875 -5.9875 -4.0487 -4.0487 -4.0376 -4.0376 -3.6840 -3.6840 -3.6719 -3.6719 -3.3478 -3.3478 -3.2379 -3.2379 -3.0064 -3.0064 -2.9933 -2.9933 -2.9865 -2.9865 -2.9737 -2.9737 1.3660 1.3660 2.6208 2.6208 2.8338 2.8338 3.5240 3.5240 3.5506 3.5506 3.5610 3.5610 3.5864 3.5864 3.6835 3.6835 3.7726 3.7726 4.0221 4.0221 4.0381 4.0381 4.3577 4.3577 4.5213 4.5213 4.6307 4.6307 4.7831 4.7831 4.8666 4.8666 4.8852 4.8852 5.0604 5.0604 5.1040 5.1040 5.3924 5.3924 5.3925 5.3925 5.4714 5.4714 5.4730 5.4730 5.5644 5.5644 5.8184 5.8184 6.6329 6.6329 6.6660 6.6660 6.7717 6.7717 7.0068 7.0068 7.0569 7.0569 7.1406 7.1406 7.1894 7.1894 7.4446 7.4446 7.5442 7.5442 7.8907 7.8907 7.9380 7.9380 8.0407 8.0407 9.6185 9.6185 9.6475 9.6475 9.6968 9.6968 9.9139 9.9139 10.0612 10.0612 10.3737 10.3737 10.7812 10.7812 10.9553 10.9553 11.0099 11.0099 11.1999 11.1999 11.2736 11.2736 11.4643 11.4643 11.4853 11.4853 11.6817 11.6817 11.7517 11.7517 12.6417 12.6417 12.6491 12.6491 12.7638 12.7638 12.7829 12.7829 13.2148 13.2148 13.5669 13.5669 13.6134 13.6134 13.6454 13.6454 13.6521 13.6521 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 0.9993 0.9993 0.0288 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1322 ( 15696 PWs) bands (ev): -57.6683 -57.6683 -57.6683 -57.6683 -57.6540 -57.6540 -57.6540 -57.6540 -57.6163 -57.6163 -57.6163 -57.6163 -30.7203 -30.7203 -30.7203 -30.7203 -30.6880 -30.6880 -30.6880 -30.6880 -30.6154 -30.6154 -30.6154 -30.6154 -22.3760 -22.3760 -22.3760 -22.3760 -22.2425 -22.2425 -22.2425 -22.2425 -22.1540 -22.1540 -22.1540 -22.1540 -22.1111 -22.1111 -22.1111 -22.1111 -22.0865 -22.0865 -22.0865 -22.0865 -21.9456 -21.9456 -21.9456 -21.9456 -12.7089 -12.7089 -12.7089 -12.7089 -12.6943 -12.6943 -12.6940 -12.6940 -11.6736 -11.6736 -11.6736 -11.6736 -11.6606 -11.6606 -11.6606 -11.6606 -11.6564 -11.6564 -11.6561 -11.6561 -6.0048 -6.0048 -5.9933 -5.9933 -4.0460 -4.0460 -4.0404 -4.0404 -3.6810 -3.6810 -3.6750 -3.6750 -3.3209 -3.3209 -3.2660 -3.2660 -3.0014 -3.0014 -2.9915 -2.9915 -2.9883 -2.9883 -2.9785 -2.9785 1.5347 1.5347 2.0079 2.0079 3.5286 3.5286 3.5455 3.5455 3.5499 3.5499 3.5583 3.5583 3.5760 3.5760 3.6872 3.6872 3.8361 3.8361 4.0266 4.0266 4.0339 4.0339 4.3988 4.3988 4.4905 4.4905 4.6344 4.6344 4.6917 4.6917 4.8185 4.8185 4.8420 4.8420 4.8514 4.8514 5.0711 5.0711 5.0930 5.0930 5.3924 5.3924 5.3924 5.3924 5.4731 5.4731 5.4732 5.4732 6.4477 6.4477 6.6488 6.6488 6.6503 6.6503 6.7395 6.7395 7.0274 7.0274 7.0503 7.0503 7.1601 7.1601 7.1825 7.1825 7.5453 7.5453 7.6340 7.6340 7.7683 7.7683 7.8316 7.8316 8.2838 8.2838 9.0131 9.0131 9.6463 9.6463 9.6844 9.6844 9.9663 9.9663 10.0380 10.0380 10.7369 10.7369 10.8168 10.8168 10.9650 10.9650 10.9905 10.9905 11.2540 11.2540 11.3119 11.3119 11.4114 11.4114 11.5401 11.5401 11.5750 11.5750 11.6730 11.6730 12.6437 12.6437 12.6473 12.6473 12.7694 12.7694 12.7787 12.7787 13.2898 13.2898 13.5043 13.5043 13.5783 13.5783 13.5993 13.5993 13.6778 13.6794 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 0.9692 0.9692 0.1394 0.1394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15745 PWs) bands (ev): -57.6673 -57.6673 -57.6673 -57.6673 -57.6548 -57.6548 -57.6547 -57.6547 -57.6166 -57.6166 -57.6166 -57.6166 -30.7164 -30.7164 -30.7156 -30.7156 -30.6870 -30.6870 -30.6859 -30.6859 -30.6215 -30.6215 -30.6212 -30.6212 -22.3680 -22.3680 -22.3603 -22.3603 -22.2652 -22.2652 -22.2525 -22.2525 -22.1305 -22.1305 -22.1249 -22.1249 -22.1077 -22.1077 -22.1062 -22.1062 -22.0858 -22.0858 -22.0845 -22.0845 -21.9753 -21.9753 -21.9731 -21.9731 -12.7089 -12.7089 -12.7089 -12.7089 -12.6944 -12.6944 -12.6939 -12.6939 -11.6736 -11.6736 -11.6736 -11.6736 -11.6607 -11.6607 -11.6606 -11.6606 -11.6566 -11.6566 -11.6560 -11.6560 -5.8638 -5.8638 -5.8399 -5.8399 -4.1404 -4.1404 -4.0980 -4.0980 -3.8222 -3.8222 -3.7825 -3.7825 -3.3289 -3.3289 -3.2243 -3.2243 -3.0291 -3.0291 -3.0175 -3.0175 -3.0040 -3.0040 -2.9939 -2.9939 1.4433 1.4433 2.7064 2.7064 2.7468 2.7468 3.3974 3.3974 3.4674 3.4674 3.5764 3.5764 3.5877 3.5877 3.7500 3.7500 3.7587 3.7587 3.7902 3.7902 3.8125 3.8125 4.4762 4.4762 4.5408 4.5408 4.6291 4.6291 4.7539 4.7539 5.0870 5.0870 5.1161 5.1161 5.1638 5.1638 5.3438 5.3438 5.5034 5.5034 5.5451 5.5451 5.6027 5.6027 5.6814 5.6814 5.8052 5.8052 5.9204 5.9204 6.4263 6.4263 6.4555 6.4555 6.5351 6.5351 6.7434 6.7434 6.8613 6.8613 6.9190 6.9190 7.0290 7.0290 7.5143 7.5143 7.5925 7.5925 8.0327 8.0327 8.0701 8.0701 8.3091 8.3091 9.2039 9.2039 9.2514 9.2514 9.4656 9.4656 9.5101 9.5101 9.5481 9.5481 10.6650 10.6650 10.9542 10.9542 11.2120 11.2120 11.3757 11.3757 11.4290 11.4290 11.5637 11.5637 11.7141 11.7141 11.7297 11.7297 11.8858 11.8858 12.0016 12.0016 12.4940 12.4940 12.6919 12.6919 12.7497 12.7497 13.0427 13.0427 13.0846 13.0846 13.4219 13.4219 13.4580 13.4580 13.4989 13.4990 13.5822 13.5822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1322 ( 15735 PWs) bands (ev): -57.6673 -57.6673 -57.6673 -57.6673 -57.6548 -57.6548 -57.6547 -57.6547 -57.6166 -57.6166 -57.6166 -57.6166 -30.7164 -30.7164 -30.7156 -30.7156 -30.6870 -30.6870 -30.6859 -30.6859 -30.6215 -30.6215 -30.6212 -30.6212 -22.3680 -22.3680 -22.3603 -22.3603 -22.2652 -22.2652 -22.2525 -22.2525 -22.1305 -22.1305 -22.1249 -22.1249 -22.1077 -22.1077 -22.1062 -22.1062 -22.0858 -22.0858 -22.0845 -22.0845 -21.9753 -21.9753 -21.9731 -21.9731 -12.7089 -12.7089 -12.7089 -12.7089 -12.6943 -12.6943 -12.6940 -12.6940 -11.6736 -11.6736 -11.6736 -11.6736 -11.6606 -11.6606 -11.6606 -11.6606 -11.6564 -11.6564 -11.6561 -11.6561 -5.8582 -5.8582 -5.8457 -5.8457 -4.1399 -4.1399 -4.0985 -4.0985 -3.8216 -3.8216 -3.7832 -3.7832 -3.3033 -3.3033 -3.2510 -3.2510 -3.0234 -3.0234 -3.0144 -3.0144 -3.0074 -3.0074 -2.9992 -2.9992 1.6044 1.6044 2.0569 2.0569 3.3995 3.3995 3.4388 3.4388 3.4829 3.4829 3.5758 3.5758 3.5933 3.5933 3.7317 3.7317 3.7599 3.7599 3.7804 3.7804 3.9000 3.9000 4.4120 4.4120 4.5497 4.5497 4.6262 4.6262 4.7021 4.7021 4.7700 4.7700 5.1114 5.1114 5.1626 5.1626 5.2409 5.2409 5.3947 5.3947 5.5381 5.5381 5.6055 5.6055 5.6249 5.6249 5.7982 5.7982 6.3739 6.3739 6.4485 6.4485 6.4572 6.4572 6.5422 6.5422 6.7775 6.7775 6.8674 6.8674 6.9187 6.9187 7.0061 7.0061 7.6248 7.6248 7.6868 7.6868 7.8851 7.8851 7.9280 7.9280 8.4695 8.4695 8.9284 8.9284 9.2916 9.2916 9.3632 9.3632 9.5472 9.5472 9.6109 9.6109 10.7578 10.7578 10.9177 10.9177 11.2687 11.2687 11.3622 11.3622 11.4883 11.4883 11.5825 11.5825 11.6550 11.6550 11.7488 11.7488 11.8626 11.8626 11.9699 11.9699 12.5174 12.5174 12.6003 12.6003 12.8961 12.8961 13.0433 13.0433 13.0731 13.0731 13.2074 13.2074 13.4254 13.4255 13.5304 13.5304 13.7286 13.7287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15747 PWs) bands (ev): -57.6646 -57.6646 -57.6646 -57.6646 -57.6568 -57.6568 -57.6567 -57.6567 -57.6173 -57.6173 -57.6173 -57.6173 -30.7078 -30.7078 -30.7037 -30.7037 -30.6855 -30.6855 -30.6795 -30.6795 -30.6369 -30.6369 -30.6349 -30.6349 -22.3539 -22.3539 -22.3106 -22.3106 -22.2966 -22.2966 -22.2396 -22.2396 -22.1272 -22.1272 -22.1256 -22.1256 -22.0950 -22.0950 -22.0884 -22.0884 -22.0698 -22.0698 -22.0677 -22.0677 -22.0377 -22.0377 -22.0267 -22.0267 -12.7088 -12.7088 -12.7088 -12.7088 -12.6944 -12.6944 -12.6939 -12.6939 -11.6735 -11.6735 -11.6735 -11.6735 -11.6607 -11.6607 -11.6606 -11.6606 -11.6565 -11.6565 -11.6560 -11.6560 -5.4698 -5.4698 -5.4295 -5.4295 -4.4595 -4.4595 -4.2514 -4.2514 -4.1676 -4.1676 -3.9885 -3.9885 -3.2820 -3.2820 -3.1897 -3.1897 -3.0843 -3.0843 -3.0599 -3.0599 -3.0482 -3.0482 -3.0340 -3.0340 1.6087 1.6087 2.6195 2.6195 2.7686 2.7686 3.0656 3.0656 3.1353 3.1353 3.3196 3.3196 3.4362 3.4362 4.1756 4.1756 4.2403 4.2403 4.3495 4.3495 4.3572 4.3572 4.4538 4.4538 4.4664 4.4664 4.4996 4.4996 4.5678 4.5678 4.5988 4.5988 4.6399 4.6399 5.4390 5.4390 5.5987 5.5987 5.8245 5.8245 5.9175 5.9175 5.9544 5.9544 6.0015 6.0015 6.0554 6.0554 6.0693 6.0693 6.1744 6.1744 6.3185 6.3185 6.3660 6.3660 6.4536 6.4536 6.5374 6.5374 6.7963 6.7963 6.9092 6.9092 7.4932 7.4932 7.6438 7.6438 8.2172 8.2172 8.3610 8.3610 8.5231 8.5231 8.8628 8.8628 8.9018 8.9018 9.1378 9.1378 9.2343 9.2343 9.3075 9.3075 9.8968 9.8968 10.2254 10.2254 10.9875 10.9875 11.3567 11.3567 11.6615 11.6615 11.9803 11.9803 12.0721 12.0721 12.3511 12.3511 12.4060 12.4060 12.6524 12.6524 12.8226 12.8226 12.8709 12.8709 12.9520 12.9520 13.0425 13.0425 13.1125 13.1125 13.2305 13.2305 13.2993 13.2993 13.3565 13.3565 13.6017 13.6017 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1322 ( 15777 PWs) bands (ev): -57.6646 -57.6646 -57.6646 -57.6646 -57.6568 -57.6568 -57.6568 -57.6568 -57.6173 -57.6173 -57.6173 -57.6173 -30.7078 -30.7078 -30.7037 -30.7037 -30.6855 -30.6855 -30.6795 -30.6795 -30.6369 -30.6369 -30.6349 -30.6349 -22.3539 -22.3539 -22.3106 -22.3106 -22.2966 -22.2966 -22.2396 -22.2396 -22.1272 -22.1272 -22.1256 -22.1256 -22.0950 -22.0950 -22.0884 -22.0884 -22.0699 -22.0699 -22.0677 -22.0677 -22.0377 -22.0377 -22.0267 -22.0267 -12.7088 -12.7088 -12.7088 -12.7088 -12.6943 -12.6943 -12.6940 -12.6940 -11.6735 -11.6735 -11.6735 -11.6735 -11.6607 -11.6607 -11.6607 -11.6607 -11.6564 -11.6564 -11.6561 -11.6561 -5.4670 -5.4670 -5.4326 -5.4326 -4.4592 -4.4592 -4.2518 -4.2518 -4.1676 -4.1676 -3.9888 -3.9888 -3.2591 -3.2591 -3.2129 -3.2129 -3.0762 -3.0762 -3.0581 -3.0581 -3.0522 -3.0522 -3.0399 -3.0399 1.7491 1.7491 2.1392 2.1392 2.9924 2.9924 3.0755 3.0755 3.3381 3.3381 3.3779 3.3779 3.4910 3.4910 3.9527 3.9527 4.3289 4.3289 4.3480 4.3480 4.3757 4.3757 4.4445 4.4445 4.4877 4.4877 4.5189 4.5189 4.5520 4.5520 4.5863 4.5863 4.6763 4.6763 4.9787 4.9787 5.7661 5.7661 5.8252 5.8252 5.9186 5.9186 5.9635 5.9635 6.0160 6.0160 6.0748 6.0748 6.1401 6.1401 6.1767 6.1767 6.3270 6.3270 6.3653 6.3653 6.5359 6.5359 6.5911 6.5911 6.7908 6.7908 6.8374 6.8374 7.6348 7.6348 7.7765 7.7765 7.9941 7.9941 8.1395 8.1395 8.6146 8.6146 8.8042 8.8042 8.9843 8.9843 9.0981 9.0981 9.2270 9.2270 9.2916 9.2916 10.0298 10.0298 10.1911 10.1911 11.1271 11.1271 11.4442 11.4442 11.5462 11.5462 11.8543 11.8543 12.0866 12.0866 12.1979 12.1979 12.4676 12.4676 12.6272 12.6272 12.8128 12.8128 12.8971 12.8971 12.9486 12.9486 13.0098 13.0098 13.0295 13.0295 13.1946 13.1946 13.4711 13.4711 13.6022 13.6023 13.6170 13.6170 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 0.2283 0.2283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15812 PWs) bands (ev): -57.6625 -57.6625 -57.6625 -57.6625 -57.6585 -57.6585 -57.6585 -57.6585 -57.6177 -57.6177 -57.6177 -57.6177 -30.7000 -30.7000 -30.7000 -30.7000 -30.6781 -30.6781 -30.6781 -30.6781 -30.6463 -30.6463 -30.6462 -30.6462 -22.3347 -22.3347 -22.3347 -22.3347 -22.2136 -22.2136 -22.2136 -22.2136 -22.1834 -22.1834 -22.1834 -22.1834 -22.0775 -22.0775 -22.0775 -22.0775 -22.0598 -22.0598 -22.0598 -22.0598 -22.0515 -22.0515 -22.0515 -22.0515 -12.7088 -12.7088 -12.7088 -12.7088 -12.6944 -12.6944 -12.6939 -12.6939 -11.6734 -11.6734 -11.6734 -11.6734 -11.6607 -11.6607 -11.6607 -11.6607 -11.6565 -11.6565 -11.6560 -11.6560 -4.9682 -4.9682 -4.9504 -4.9504 -4.8409 -4.8409 -4.8348 -4.8348 -4.1472 -4.1472 -4.1375 -4.1375 -3.2468 -3.2468 -3.1622 -3.1622 -3.1227 -3.1227 -3.0823 -3.0823 -3.0791 -3.0791 -3.0532 -3.0532 1.6976 1.6976 2.5662 2.5662 2.6829 2.6829 2.9162 2.9162 3.1334 3.1334 3.3857 3.3857 3.5221 3.5221 4.0770 4.0770 4.2020 4.2020 4.3566 4.3566 4.3644 4.3644 4.3865 4.3865 4.5168 4.5168 4.5293 4.5293 4.9139 4.9139 5.1050 5.1050 5.2365 5.2365 5.2704 5.2704 5.3306 5.3306 5.5040 5.5040 5.5309 5.5309 5.7472 5.7472 5.8170 5.8170 5.9971 5.9971 6.1205 6.1205 6.1734 6.1734 6.2637 6.2637 6.3735 6.3735 6.5057 6.5057 6.8402 6.8402 7.0846 7.0846 7.1389 7.1389 7.4516 7.4516 7.6524 7.6524 8.2428 8.2428 8.5373 8.5373 8.5711 8.5711 8.7598 8.7598 9.1293 9.1293 9.1397 9.1397 9.2163 9.2163 9.2844 9.2844 9.3347 9.3347 9.4559 9.4559 10.6991 10.6991 11.3978 11.3978 11.6856 11.6856 11.9052 11.9052 12.1258 12.1258 12.4316 12.4316 12.5781 12.5781 12.7853 12.7853 12.8893 12.8893 12.9001 12.9001 12.9539 12.9539 13.1065 13.1065 13.1086 13.1086 13.1966 13.1966 13.2315 13.2315 13.3093 13.3093 13.4932 13.4932 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 0.1322 ( 15774 PWs) bands (ev): -57.6625 -57.6625 -57.6625 -57.6625 -57.6585 -57.6585 -57.6585 -57.6585 -57.6177 -57.6177 -57.6177 -57.6177 -30.7000 -30.7000 -30.7000 -30.7000 -30.6781 -30.6781 -30.6781 -30.6781 -30.6462 -30.6462 -30.6462 -30.6462 -22.3347 -22.3347 -22.3347 -22.3347 -22.2136 -22.2136 -22.2136 -22.2136 -22.1834 -22.1834 -22.1834 -22.1834 -22.0775 -22.0775 -22.0775 -22.0775 -22.0598 -22.0598 -22.0598 -22.0598 -22.0515 -22.0515 -22.0515 -22.0515 -12.7088 -12.7088 -12.7088 -12.7088 -12.6943 -12.6943 -12.6941 -12.6941 -11.6734 -11.6734 -11.6734 -11.6734 -11.6607 -11.6607 -11.6607 -11.6607 -11.6564 -11.6564 -11.6561 -11.6561 -4.9633 -4.9633 -4.9544 -4.9544 -4.8401 -4.8401 -4.8370 -4.8370 -4.1448 -4.1448 -4.1400 -4.1400 -3.2257 -3.2257 -3.1834 -3.1834 -3.1127 -3.1127 -3.0924 -3.0924 -3.0726 -3.0726 -3.0597 -3.0597 1.8237 1.8237 2.1702 2.1702 2.8423 2.8423 2.8962 2.8962 3.3967 3.3967 3.4765 3.4765 3.4901 3.4901 3.9075 3.9075 4.2309 4.2309 4.3062 4.3062 4.3798 4.3798 4.3859 4.3859 4.4944 4.4944 4.5243 4.5243 4.9604 4.9604 5.0639 5.0639 5.2502 5.2502 5.2659 5.2659 5.3411 5.3411 5.4459 5.4459 5.5118 5.5118 5.5253 5.5253 5.9907 5.9907 6.0111 6.0111 6.1569 6.1569 6.1999 6.1999 6.3118 6.3118 6.3655 6.3655 6.5811 6.5811 6.7641 6.7641 7.0983 7.0983 7.1235 7.1235 7.6044 7.6044 7.8211 7.8211 7.9744 7.9744 8.2382 8.2382 8.6713 8.6713 8.8314 8.8314 9.0831 9.0831 9.1163 9.1163 9.2533 9.2533 9.3091 9.3091 9.3708 9.3708 9.4360 9.4360 10.9667 10.9667 11.4461 11.4461 11.5768 11.5768 11.8470 11.8470 12.0786 12.0786 12.2154 12.2154 12.6895 12.6895 12.8301 12.8301 12.8593 12.8593 12.8930 12.8930 12.9417 12.9417 13.0303 13.0303 13.1818 13.1819 13.2057 13.2057 13.2386 13.2386 13.3352 13.3352 13.4477 13.4477 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 0.2887-0.0000 ( 15788 PWs) bands (ev): -57.6654 -57.6654 -57.6654 -57.6654 -57.6561 -57.6561 -57.6561 -57.6561 -57.6172 -57.6172 -57.6172 -57.6172 -30.7085 -30.7085 -30.7085 -30.7085 -30.6840 -30.6840 -30.6840 -30.6840 -30.6316 -30.6316 -30.6316 -30.6316 -22.3412 -22.3412 -22.3412 -22.3412 -22.2713 -22.2713 -22.2713 -22.2713 -22.1180 -22.1180 -22.1180 -22.1180 -22.0953 -22.0953 -22.0953 -22.0953 -22.0765 -22.0765 -22.0764 -22.0764 -22.0166 -22.0166 -22.0166 -22.0166 -12.7088 -12.7088 -12.7088 -12.7088 -12.6944 -12.6944 -12.6939 -12.6939 -11.6735 -11.6735 -11.6735 -11.6735 -11.6607 -11.6607 -11.6606 -11.6606 -11.6566 -11.6566 -11.6560 -11.6560 -5.5899 -5.5899 -5.5657 -5.5657 -4.2611 -4.2611 -4.2507 -4.2507 -4.0277 -4.0277 -4.0174 -4.0174 -3.2961 -3.2961 -3.2004 -3.2004 -3.0663 -3.0663 -3.0514 -3.0514 -3.0345 -3.0345 -3.0242 -3.0242 1.5643 1.5643 2.6468 2.6468 2.7920 2.7920 3.1976 3.1976 3.2395 3.2395 3.2714 3.2714 3.3428 3.3428 4.0758 4.0758 4.1455 4.1455 4.1695 4.1695 4.2650 4.2650 4.2778 4.2778 4.5311 4.5311 4.5612 4.5612 4.6746 4.6746 4.6809 4.6809 4.7232 4.7232 5.4628 5.4628 5.6223 5.6223 5.8211 5.8211 5.8284 5.8284 5.8620 5.8620 6.0257 6.0257 6.1484 6.1484 6.1866 6.1866 6.2720 6.2720 6.3381 6.3381 6.3707 6.3707 6.4497 6.4497 6.5819 6.5819 6.6151 6.6151 6.8305 6.8305 7.5127 7.5127 7.5993 7.5993 8.2138 8.2138 8.2367 8.2367 8.4184 8.4184 8.8905 8.8905 8.9409 8.9409 9.2016 9.2016 9.2251 9.2251 9.3308 9.3308 10.0943 10.0943 10.4891 10.4891 11.0928 11.0928 11.3662 11.3662 11.6733 11.6733 12.0091 12.0091 12.1356 12.1356 12.3164 12.3164 12.3787 12.3787 12.4491 12.4491 12.5751 12.5751 12.6335 12.6335 12.9972 12.9972 13.1792 13.1792 13.2285 13.2285 13.3689 13.3689 13.4431 13.4431 13.5052 13.5052 13.6211 13.6212 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1322 ( 15779 PWs) bands (ev): -57.6654 -57.6654 -57.6654 -57.6654 -57.6561 -57.6561 -57.6561 -57.6561 -57.6172 -57.6172 -57.6171 -57.6171 -30.7085 -30.7085 -30.7085 -30.7085 -30.6840 -30.6840 -30.6840 -30.6840 -30.6316 -30.6316 -30.6316 -30.6316 -22.3411 -22.3411 -22.3411 -22.3411 -22.2713 -22.2713 -22.2713 -22.2713 -22.1180 -22.1180 -22.1180 -22.1180 -22.0953 -22.0953 -22.0953 -22.0953 -22.0765 -22.0765 -22.0764 -22.0764 -22.0166 -22.0166 -22.0166 -22.0166 -12.7088 -12.7088 -12.7088 -12.7088 -12.6943 -12.6943 -12.6940 -12.6940 -11.6735 -11.6735 -11.6735 -11.6735 -11.6607 -11.6607 -11.6606 -11.6606 -11.6564 -11.6564 -11.6561 -11.6561 -5.5839 -5.5839 -5.5719 -5.5719 -4.2585 -4.2585 -4.2533 -4.2533 -4.0254 -4.0254 -4.0202 -4.0202 -3.2725 -3.2725 -3.2246 -3.2246 -3.0589 -3.0589 -3.0478 -3.0478 -3.0391 -3.0391 -3.0303 -3.0303 1.7107 1.7107 2.1193 2.1193 3.2063 3.2063 3.2176 3.2176 3.2668 3.2668 3.2808 3.2808 3.4680 3.4680 3.9175 3.9175 4.1494 4.1494 4.1622 4.1622 4.3080 4.3080 4.3339 4.3339 4.5514 4.5514 4.5679 4.5679 4.6438 4.6438 4.6540 4.6540 4.7384 4.7384 4.9501 4.9501 5.8172 5.8172 5.8227 5.8227 5.8353 5.8353 5.8601 5.8601 6.1314 6.1314 6.1588 6.1588 6.2377 6.2377 6.2695 6.2695 6.3507 6.3507 6.3674 6.3674 6.5306 6.5306 6.5874 6.5874 6.6198 6.6198 6.7679 6.7679 7.6534 7.6534 7.7297 7.7297 7.9959 7.9959 8.0374 8.0374 8.5325 8.5325 8.7899 8.7899 9.0141 9.0141 9.1210 9.1210 9.2755 9.2755 9.3227 9.3227 10.2272 10.2272 10.4199 10.4199 11.2294 11.2294 11.4914 11.4914 11.5086 11.5086 11.8204 11.8204 12.1852 12.1852 12.2767 12.2767 12.4076 12.4076 12.4401 12.4401 12.5946 12.5946 12.6206 12.6206 13.0198 13.0199 13.1284 13.1284 13.2365 13.2365 13.2636 13.2636 13.5086 13.5086 13.6225 13.6227 13.6492 13.6492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15779 PWs) bands (ev): -57.6627 -57.6627 -57.6627 -57.6627 -57.6583 -57.6583 -57.6583 -57.6583 -57.6177 -57.6177 -57.6177 -57.6177 -30.6992 -30.6992 -30.6967 -30.6967 -30.6829 -30.6829 -30.6793 -30.6793 -30.6458 -30.6458 -30.6447 -30.6447 -22.3228 -22.3228 -22.3016 -22.3016 -22.2700 -22.2700 -22.2387 -22.2387 -22.1773 -22.1773 -22.1714 -22.1714 -22.0738 -22.0738 -22.0732 -22.0732 -22.0599 -22.0599 -22.0586 -22.0586 -22.0485 -22.0485 -22.0451 -22.0451 -12.7088 -12.7088 -12.7088 -12.7088 -12.6944 -12.6944 -12.6939 -12.6939 -11.6734 -11.6734 -11.6734 -11.6734 -11.6607 -11.6607 -11.6607 -11.6607 -11.6565 -11.6565 -11.6560 -11.6560 -5.1297 -5.1297 -5.0844 -5.0844 -4.6311 -4.6311 -4.5090 -4.5090 -4.3081 -4.3081 -4.2234 -4.2234 -3.2520 -3.2520 -3.1671 -3.1671 -3.1116 -3.1116 -3.0847 -3.0847 -3.0733 -3.0733 -3.0554 -3.0554 1.6901 1.6901 2.5621 2.5621 2.7698 2.7698 3.0064 3.0064 3.1020 3.1020 3.2476 3.2476 3.3865 3.3865 3.9992 3.9992 4.2963 4.2963 4.3675 4.3675 4.3914 4.3914 4.4578 4.4578 4.5105 4.5105 4.5868 4.5868 4.7941 4.7941 4.8318 4.8318 4.9704 4.9704 5.4092 5.4092 5.6789 5.6789 5.7095 5.7095 5.7399 5.7399 5.8910 5.8910 5.9306 5.9306 6.0904 6.0904 6.1334 6.1334 6.2248 6.2248 6.3127 6.3127 6.3703 6.3703 6.5965 6.5965 6.6494 6.6494 6.8210 6.8210 6.9841 6.9841 7.4423 7.4423 7.5506 7.5506 8.2555 8.2555 8.3941 8.3941 8.4278 8.4278 8.7204 8.7204 8.8672 8.8672 9.0730 9.0730 9.1246 9.1246 9.1986 9.1986 9.3764 9.3764 9.6300 9.6300 10.8985 10.8985 11.3196 11.3196 11.7906 11.7906 12.0411 12.0411 12.2236 12.2236 12.3585 12.3585 12.7562 12.7562 12.7932 12.7932 12.9169 12.9169 12.9502 12.9502 12.9962 12.9962 13.0642 13.0642 13.2510 13.2510 13.3392 13.3392 13.3929 13.3929 13.4697 13.4698 13.5706 13.5706 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 0.1322 ( 15795 PWs) bands (ev): -57.6627 -57.6627 -57.6627 -57.6627 -57.6583 -57.6583 -57.6583 -57.6583 -57.6177 -57.6177 -57.6177 -57.6177 -30.6992 -30.6992 -30.6967 -30.6967 -30.6829 -30.6829 -30.6793 -30.6793 -30.6458 -30.6458 -30.6447 -30.6447 -22.3228 -22.3228 -22.3016 -22.3016 -22.2700 -22.2700 -22.2387 -22.2387 -22.1773 -22.1773 -22.1714 -22.1714 -22.0738 -22.0738 -22.0732 -22.0732 -22.0599 -22.0599 -22.0586 -22.0586 -22.0485 -22.0485 -22.0451 -22.0451 -12.7088 -12.7088 -12.7088 -12.7088 -12.6943 -12.6943 -12.6941 -12.6941 -11.6734 -11.6734 -11.6734 -11.6734 -11.6607 -11.6607 -11.6607 -11.6607 -11.6564 -11.6564 -11.6561 -11.6561 -5.1272 -5.1272 -5.0872 -5.0872 -4.6306 -4.6306 -4.5098 -4.5098 -4.3077 -4.3077 -4.2240 -4.2240 -3.2308 -3.2308 -3.1884 -3.1884 -3.1023 -3.1023 -3.0833 -3.0833 -3.0768 -3.0768 -3.0625 -3.0625 1.8165 1.8165 2.1656 2.1656 2.9591 2.9591 3.0116 3.0116 3.2486 3.2486 3.2917 3.2917 3.4530 3.4530 3.8379 3.8379 4.3159 4.3159 4.3552 4.3552 4.4081 4.4081 4.4317 4.4317 4.5125 4.5125 4.5575 4.5575 4.8078 4.8078 4.8280 4.8280 5.0240 5.0240 5.2104 5.2104 5.6851 5.6851 5.7044 5.7044 5.7654 5.7654 5.8148 5.8148 6.0746 6.0746 6.1041 6.1041 6.1626 6.1626 6.2378 6.2378 6.3190 6.3190 6.3893 6.3893 6.5633 6.5633 6.6483 6.6483 6.8214 6.8214 6.9787 6.9787 7.6091 7.6091 7.7105 7.7105 7.9969 7.9969 8.1131 8.1131 8.5142 8.5142 8.7208 8.7208 8.9419 8.9419 9.0420 9.0420 9.1214 9.1214 9.1733 9.1733 9.4831 9.4831 9.6042 9.6042 11.1202 11.1202 11.5101 11.5101 11.5717 11.5717 11.9211 11.9211 12.1487 12.1487 12.2258 12.2258 12.7994 12.7994 12.8505 12.8505 12.9152 12.9152 12.9596 12.9596 13.0029 13.0029 13.0577 13.0577 13.2364 13.2364 13.3346 13.3346 13.3844 13.3844 13.4508 13.4509 13.6255 13.6255 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 ( 15786 PWs) bands (ev): -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6179 -57.6179 -57.6179 -57.6179 -30.6871 -30.6871 -30.6871 -30.6871 -30.6870 -30.6870 -30.6870 -30.6870 -30.6503 -30.6503 -30.6503 -30.6503 -22.2615 -22.2615 -22.2615 -22.2615 -22.2535 -22.2535 -22.2535 -22.2535 -22.2403 -22.2403 -22.2403 -22.2403 -22.0657 -22.0657 -22.0657 -22.0657 -22.0543 -22.0543 -22.0543 -22.0543 -22.0457 -22.0457 -22.0456 -22.0456 -12.7088 -12.7088 -12.7088 -12.7088 -12.6944 -12.6944 -12.6940 -12.6940 -11.6734 -11.6734 -11.6734 -11.6734 -11.6608 -11.6608 -11.6607 -11.6607 -11.6565 -11.6565 -11.6560 -11.6560 -4.7276 -4.7276 -4.6948 -4.6948 -4.6411 -4.6411 -4.6388 -4.6388 -4.6254 -4.6254 -4.6232 -4.6232 -3.2364 -3.2364 -3.1555 -3.1555 -3.1119 -3.1119 -3.1103 -3.1103 -3.0761 -3.0761 -3.0751 -3.0751 1.7261 1.7261 2.5320 2.5320 2.8373 2.8373 3.0896 3.0896 3.0970 3.0970 3.1889 3.1889 3.1925 3.1925 3.7768 3.7768 4.3157 4.3157 4.3542 4.3542 4.3674 4.3674 4.4994 4.4994 4.5070 4.5070 4.6082 4.6082 5.1765 5.1765 5.1782 5.1782 5.2294 5.2294 5.2423 5.2423 5.7682 5.7682 5.7682 5.7682 5.8111 5.8111 5.8145 5.8145 5.8794 5.8794 5.8850 5.8850 6.0856 6.0856 6.0927 6.0927 6.6409 6.6409 6.6489 6.6489 6.6765 6.6765 6.6925 6.6925 6.7180 6.7180 6.7237 6.7237 7.3747 7.3747 7.4587 7.4587 8.2283 8.2283 8.3207 8.3207 8.3275 8.3275 8.7839 8.7839 8.8130 8.8130 8.8835 8.8835 9.1112 9.1112 9.1271 9.1271 9.1422 9.1422 9.1586 9.1586 11.0332 11.0332 11.2766 11.2766 11.9365 11.9365 12.0961 12.0961 12.2528 12.2528 12.4076 12.4076 12.8363 12.8363 12.8537 12.8537 12.9199 12.9199 12.9211 12.9211 12.9303 12.9303 12.9445 12.9445 13.4654 13.4654 13.4939 13.4940 13.5722 13.5723 13.6096 13.6096 13.6820 13.6821 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 0.1322 ( 15807 PWs) bands (ev): -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6604 -57.6179 -57.6179 -57.6179 -57.6179 -30.6871 -30.6871 -30.6871 -30.6871 -30.6871 -30.6871 -30.6870 -30.6870 -30.6503 -30.6503 -30.6503 -30.6503 -22.2615 -22.2615 -22.2615 -22.2615 -22.2535 -22.2535 -22.2535 -22.2535 -22.2403 -22.2403 -22.2403 -22.2403 -22.0657 -22.0657 -22.0657 -22.0657 -22.0543 -22.0543 -22.0543 -22.0543 -22.0457 -22.0457 -22.0456 -22.0456 -12.7088 -12.7088 -12.7088 -12.7088 -12.6943 -12.6943 -12.6941 -12.6941 -11.6734 -11.6734 -11.6734 -11.6734 -11.6607 -11.6607 -11.6607 -11.6607 -11.6564 -11.6564 -11.6561 -11.6561 -4.7196 -4.7196 -4.7032 -4.7032 -4.6372 -4.6372 -4.6349 -4.6349 -4.6294 -4.6294 -4.6272 -4.6272 -3.2162 -3.2162 -3.1758 -3.1758 -3.1029 -3.1029 -3.1015 -3.1015 -3.0850 -3.0850 -3.0839 -3.0839 1.8451 1.8451 2.1736 2.1736 3.1134 3.1134 3.1216 3.1216 3.1640 3.1640 3.1694 3.1694 3.2420 3.2420 3.6392 3.6392 4.3412 4.3412 4.3753 4.3753 4.3948 4.3948 4.4634 4.4634 4.4651 4.4651 4.5288 4.5288 5.1947 5.1947 5.1983 5.1983 5.2209 5.2209 5.2298 5.2298 5.7807 5.7807 5.7823 5.7823 5.8020 5.8020 5.8051 5.8051 5.8807 5.8807 5.8834 5.8834 6.0828 6.0828 6.0938 6.0938 6.6549 6.6549 6.6550 6.6550 6.6685 6.6685 6.6793 6.6793 6.7200 6.7200 6.7231 6.7231 7.5537 7.5537 7.6292 7.6292 7.9870 7.9870 8.0355 8.0355 8.3835 8.3835 8.6647 8.6647 8.9796 8.9796 9.0116 9.0116 9.0901 9.0901 9.1149 9.1149 9.1178 9.1178 9.1465 9.1465 11.2572 11.2572 11.5087 11.5087 11.7028 11.7028 11.9834 11.9834 12.1422 12.1422 12.2892 12.2892 12.8777 12.8777 12.8959 12.8959 12.9141 12.9141 12.9246 12.9246 12.9329 12.9329 12.9423 12.9423 13.5039 13.5040 13.5217 13.5217 13.5622 13.5623 13.5742 13.5742 13.7050 13.7051 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 10.0133 ev ! total energy = -1421.62993677 Ry Harris-Foulkes estimate = -1421.62993677 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -734.51654229 Ry hartree contribution = 442.10847485 Ry xc contribution = -405.18327941 Ry ewald contribution = -724.03844575 Ry smearing contrib. (-TS) = -0.00014418 Ry convergence has been achieved in 11 iterations Writing output data file Ta3SnS6.save init_run : 11.30s CPU 11.55s WALL ( 1 calls) electrons : 426.09s CPU 428.25s WALL ( 1 calls) Called by init_run: wfcinit : 10.39s CPU 10.47s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 376.81s CPU 378.49s WALL ( 12 calls) sum_band : 45.91s CPU 46.26s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 3.22s CPU 3.26s WALL ( 12 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.47s WALL ( 350 calls) cegterg : 368.56s CPU 370.17s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.47s CPU 4.49s WALL ( 168 calls) addusdens : 1.45s CPU 1.46s WALL ( 12 calls) Called by *egterg: h_psi : 207.53s CPU 208.90s WALL ( 824 calls) s_psi : 24.10s CPU 24.08s WALL ( 824 calls) g_psi : 0.16s CPU 0.17s WALL ( 642 calls) cdiaghg : 113.45s CPU 113.74s WALL ( 796 calls) cegterg:over : 13.59s CPU 13.61s WALL ( 642 calls) cegterg:upda : 8.25s CPU 8.27s WALL ( 642 calls) cegterg:last : 3.48s CPU 3.50s WALL ( 168 calls) cdiaghg:chol : 4.04s CPU 3.93s WALL ( 796 calls) cdiaghg:inve : 3.57s CPU 3.67s WALL ( 796 calls) cdiaghg:para : 8.88s CPU 8.89s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 167.28s CPU 168.54s WALL ( 824 calls) h_psi:vnl : 40.01s CPU 40.07s WALL ( 824 calls) add_vuspsi : 19.18s CPU 19.22s WALL ( 824 calls) General routines calbec : 28.55s CPU 28.62s WALL ( 992 calls) fft : 0.47s CPU 0.45s WALL ( 366 calls) ffts : 0.08s CPU 0.12s WALL ( 96 calls) fftw : 194.90s CPU 196.23s WALL ( 454832 calls) interpolate : 0.24s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 160.86s CPU 161.66s WALL ( 455294 calls) PWSCF : 7m36.85s CPU 7m43.22s WALL This run was terminated on: 9:33:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=