Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Ga.rel-pbe-dnl-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 318 95 26 16810 2713 404 Max 320 96 27 16811 2733 407 Sum 11461 3427 955 605167 98065 14609 bravais-lattice index = 14 lattice parameter (alat) = 16.0551 a.u. unit-cell volume = 2182.6423 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 286.00 number of Kohn-Sham states= 344 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 16.055112 celldm(2)= 1.000000 celldm(3)= 0.608992 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.608992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.642056 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 V 13.00 50.94150 V( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3044962 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3044962 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4105141), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8210282), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4105141), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8210282), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4105141), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8210282), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 605167 G-vectors FFT dimensions: ( 135, 135, 80) Smooth grid: 98065 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.59 Mb ( 684, 344) NL pseudopotentials 3.90 Mb ( 342, 748) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.13 Mb ( 16811) G-vector shells 0.06 Mb ( 7211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.36 Mb ( 684, 1376) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 7.85 Mb ( 748, 2, 344) Arrays for rho mixing 6.67 Mb ( 54675, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 285.96198, renormalised to 286.00000 Starting wfc are 420 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -3454.33361832 Ry Harris-Foulkes estimate = -3457.32285672 Ry estimated scf accuracy < 3.63559097 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 5.1 total cpu time spent up to now is 112.6 secs total energy = -3447.02963897 Ry Harris-Foulkes estimate = -3473.75115027 Ry estimated scf accuracy < 189.71926215 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 6.1 total cpu time spent up to now is 182.4 secs total energy = -3456.34676362 Ry Harris-Foulkes estimate = -3457.46565060 Ry estimated scf accuracy < 3.29180605 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.2 total cpu time spent up to now is 215.9 secs total energy = -3456.78952748 Ry Harris-Foulkes estimate = -3456.87885912 Ry estimated scf accuracy < 0.52587305 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.3 total cpu time spent up to now is 248.8 secs total energy = -3456.83698966 Ry Harris-Foulkes estimate = -3456.86027202 Ry estimated scf accuracy < 0.08862449 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 8.0 total cpu time spent up to now is 298.7 secs total energy = -3456.84817098 Ry Harris-Foulkes estimate = -3456.84962612 Ry estimated scf accuracy < 0.00279315 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-07, avg # of iterations = 5.1 total cpu time spent up to now is 358.7 secs total energy = -3456.84892318 Ry Harris-Foulkes estimate = -3456.85067889 Ry estimated scf accuracy < 0.00995536 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-07, avg # of iterations = 4.0 total cpu time spent up to now is 395.6 secs total energy = -3456.84982151 Ry Harris-Foulkes estimate = -3456.85007308 Ry estimated scf accuracy < 0.00162498 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 2.4 total cpu time spent up to now is 424.5 secs total energy = -3456.84988131 Ry Harris-Foulkes estimate = -3456.84990411 Ry estimated scf accuracy < 0.00014897 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 4.1 total cpu time spent up to now is 462.0 secs total energy = -3456.84991621 Ry Harris-Foulkes estimate = -3456.84991818 Ry estimated scf accuracy < 0.00001213 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 495.6 secs total energy = -3456.84991556 Ry Harris-Foulkes estimate = -3456.84991721 Ry estimated scf accuracy < 0.00000867 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 526.8 secs total energy = -3456.84991632 Ry Harris-Foulkes estimate = -3456.84991635 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 4.3 total cpu time spent up to now is 568.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -50.0335 -50.0335 -50.0274 -50.0274 -50.0274 -50.0274 -50.0271 -50.0271 -50.0271 -50.0271 -50.0253 -50.0253 -49.7562 -49.7562 -49.7562 -49.7562 -49.7525 -49.7525 -49.6706 -49.6706 -49.6705 -49.6705 -49.6705 -49.6705 -24.4520 -24.4520 -24.4510 -24.4510 -24.4444 -24.4444 -24.4336 -24.4336 -24.4253 -24.4253 -24.4238 -24.4238 -24.2373 -24.2373 -24.2350 -24.2350 -24.2276 -24.2276 -24.1335 -24.1335 -24.1072 -24.1072 -24.0970 -24.0970 -23.6575 -23.6575 -23.6565 -23.6565 -23.6391 -23.6391 -23.6266 -23.6266 -23.6230 -23.6230 -23.6167 -23.6167 -23.6057 -23.6057 -23.5904 -23.5904 -23.5776 -23.5776 -23.5771 -23.5771 -23.5686 -23.5686 -23.5663 -23.5663 -23.4504 -23.4504 -23.4439 -23.4439 -23.4235 -23.4235 -23.3585 -23.3585 -23.3300 -23.3300 -23.3157 -23.3157 -23.2731 -23.2731 -23.2674 -23.2674 -23.2471 -23.2471 -22.9955 -22.9955 -22.9916 -22.9916 -22.9894 -22.9894 -0.8873 -0.8873 -0.7685 -0.7685 -0.7223 -0.7223 -0.6855 -0.6855 -0.4536 -0.4536 -0.4482 -0.4482 -0.4459 -0.4459 -0.4381 -0.4381 -0.3630 -0.3630 -0.2923 -0.2923 -0.2770 -0.2770 -0.2514 -0.2514 -0.2347 -0.2347 -0.2334 -0.2334 -0.2306 -0.2306 -0.2273 -0.2273 -0.2198 -0.2198 -0.2179 -0.2179 -0.2163 -0.2163 -0.2068 -0.2068 -0.2016 -0.2016 -0.1987 -0.1987 -0.1917 -0.1917 -0.1804 -0.1804 -0.1291 -0.1291 -0.0865 -0.0865 0.0087 0.0087 0.0093 0.0093 0.0160 0.0160 0.0164 0.0164 0.0184 0.0184 0.0249 0.0249 0.2116 0.2116 0.2203 0.2203 0.2244 0.2244 0.2254 0.2254 0.2263 0.2263 0.2276 0.2276 0.2302 0.2302 0.2358 0.2358 0.2392 0.2392 0.2436 0.2436 0.2504 0.2504 0.2566 0.2566 0.2576 0.2576 0.2585 0.2585 0.2641 0.2641 0.2699 0.2699 0.2753 0.2753 0.2786 0.2786 4.1916 4.1916 6.1640 6.1640 6.3170 6.3170 7.2159 7.2159 7.2189 7.2189 7.4057 7.4057 7.4075 7.4075 8.6024 8.6024 8.7333 8.7333 10.0026 10.0026 10.0080 10.0080 10.0833 10.0833 10.6269 10.6269 11.3286 11.3286 11.5010 11.5010 11.5057 11.5057 11.5261 11.5261 11.9272 11.9272 11.9587 11.9587 11.9592 11.9592 12.1577 12.1577 12.2859 12.2859 12.2875 12.2875 12.3396 12.3396 12.3426 12.3426 12.4976 12.4976 12.5742 12.5742 12.5911 12.5911 12.7456 12.7456 12.7597 12.7597 12.9367 12.9367 12.9367 12.9367 12.9983 12.9983 13.0054 13.0054 13.0778 13.0778 13.1023 13.1023 13.1121 13.1121 13.4596 13.4596 13.4633 13.4633 13.4877 13.4877 13.6208 13.6208 13.6263 13.6263 13.6461 13.6461 13.8182 13.8182 14.0708 14.0708 14.2293 14.2293 14.3059 14.3059 14.3453 14.3453 14.4266 14.4266 14.6029 14.6029 14.6496 14.6496 14.8398 14.8398 14.8519 14.8519 15.0195 15.0195 15.0829 15.0829 15.1154 15.1154 15.3671 15.3671 15.3886 15.3886 15.4625 15.4625 15.4742 15.4742 15.6124 15.6124 15.6196 15.6196 15.6301 15.6301 15.6514 15.6514 15.6634 15.6634 15.7115 15.7115 15.8299 15.8299 15.9534 15.9534 16.0383 16.0383 16.0389 16.0389 16.0639 16.0639 16.0791 16.0791 16.2688 16.2688 16.2873 16.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4054 0.4054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4105 ( 12250 PWs) bands (ev): -50.0321 -50.0321 -50.0273 -50.0273 -50.0273 -50.0273 -50.0271 -50.0271 -50.0271 -50.0271 -50.0263 -50.0263 -49.7438 -49.7438 -49.7438 -49.7438 -49.7408 -49.7408 -49.6832 -49.6832 -49.6832 -49.6832 -49.6829 -49.6829 -24.4474 -24.4474 -24.4471 -24.4471 -24.4431 -24.4431 -24.4361 -24.4361 -24.4291 -24.4291 -24.4279 -24.4279 -24.2050 -24.2050 -24.2046 -24.2046 -24.1931 -24.1931 -24.1360 -24.1360 -24.1151 -24.1151 -24.1038 -24.1038 -23.6510 -23.6510 -23.6499 -23.6499 -23.6334 -23.6334 -23.6280 -23.6280 -23.6262 -23.6262 -23.6202 -23.6202 -23.6022 -23.6022 -23.5916 -23.5916 -23.5841 -23.5841 -23.5821 -23.5821 -23.5807 -23.5807 -23.5647 -23.5647 -23.4045 -23.4045 -23.4028 -23.4028 -23.3903 -23.3903 -23.3464 -23.3464 -23.3300 -23.3300 -23.3151 -23.3151 -23.2674 -23.2674 -23.2667 -23.2667 -23.2542 -23.2542 -23.0693 -23.0693 -23.0667 -23.0667 -23.0608 -23.0608 -0.8233 -0.8233 -0.7463 -0.7463 -0.7108 -0.7108 -0.6860 -0.6860 -0.4522 -0.4522 -0.4469 -0.4469 -0.4466 -0.4466 -0.4396 -0.4396 -0.3399 -0.3399 -0.3095 -0.3095 -0.2707 -0.2707 -0.2532 -0.2532 -0.2399 -0.2399 -0.2369 -0.2369 -0.2249 -0.2249 -0.2240 -0.2240 -0.2200 -0.2200 -0.2166 -0.2166 -0.2147 -0.2147 -0.2071 -0.2071 -0.2012 -0.2012 -0.2002 -0.2002 -0.1927 -0.1927 -0.1822 -0.1822 -0.1638 -0.1638 -0.1461 -0.1461 0.0082 0.0082 0.0102 0.0102 0.0126 0.0126 0.0177 0.0177 0.0186 0.0186 0.0265 0.0265 0.2120 0.2120 0.2209 0.2209 0.2258 0.2258 0.2258 0.2258 0.2258 0.2258 0.2294 0.2294 0.2336 0.2336 0.2391 0.2391 0.2398 0.2398 0.2454 0.2454 0.2533 0.2533 0.2544 0.2544 0.2587 0.2587 0.2597 0.2597 0.2653 0.2653 0.2721 0.2721 0.2744 0.2744 0.2747 0.2747 4.5578 4.5578 6.4779 6.4779 6.5611 6.5611 7.3035 7.3035 7.4959 7.4959 7.4988 7.4988 7.6796 7.6796 7.6817 7.6817 8.2197 8.2197 8.9423 8.9423 9.9313 9.9313 9.9335 9.9335 10.8215 10.8215 10.8229 10.8229 11.0458 11.0458 11.3829 11.3829 11.5862 11.5862 11.6084 11.6084 12.0754 12.0754 12.0817 12.0817 12.2726 12.2726 12.3094 12.3094 12.3241 12.3241 12.5191 12.5191 12.5904 12.5904 12.6084 12.6084 12.6464 12.6464 12.8126 12.8126 12.8150 12.8150 12.9194 12.9194 12.9198 12.9198 12.9255 12.9255 12.9266 12.9266 12.9830 12.9830 13.0145 13.0145 13.0958 13.0958 13.3294 13.3294 13.3310 13.3310 13.3697 13.3697 13.6494 13.6494 13.6537 13.6537 13.8472 13.8472 13.9268 13.9268 13.9313 13.9313 13.9657 13.9657 14.2023 14.2023 14.2420 14.2420 14.6288 14.6288 14.6613 14.6613 14.7473 14.7473 14.7588 14.7588 14.8623 14.8623 14.8898 14.8898 14.9025 14.9025 14.9049 14.9049 14.9652 14.9652 14.9777 14.9777 14.9971 14.9971 15.2817 15.2817 15.2824 15.2824 15.5278 15.5278 15.5284 15.5284 15.6246 15.6246 15.7844 15.7844 15.7872 15.7872 15.9178 15.9178 15.9227 15.9227 15.9533 15.9533 15.9620 15.9620 16.1170 16.1170 16.1241 16.1241 16.2963 16.2963 16.3367 16.3367 16.3543 16.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8210 ( 12274 PWs) bands (ev): -50.0291 -50.0291 -50.0291 -50.0291 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -49.7136 -49.7136 -49.7136 -49.7136 -49.7136 -49.7136 -49.7136 -49.7136 -49.7121 -49.7121 -49.7121 -49.7121 -24.4400 -24.4400 -24.4400 -24.4400 -24.4380 -24.4380 -24.4380 -24.4380 -24.4375 -24.4375 -24.4375 -24.4375 -24.1562 -24.1562 -24.1562 -24.1562 -24.1477 -24.1477 -24.1477 -24.1477 -24.1346 -24.1346 -24.1346 -24.1346 -23.6366 -23.6366 -23.6366 -23.6366 -23.6351 -23.6351 -23.6351 -23.6351 -23.6247 -23.6247 -23.6247 -23.6247 -23.5960 -23.5960 -23.5960 -23.5960 -23.5938 -23.5938 -23.5938 -23.5938 -23.5736 -23.5736 -23.5736 -23.5736 -23.3384 -23.3384 -23.3384 -23.3384 -23.3306 -23.3306 -23.3306 -23.3306 -23.3261 -23.3261 -23.3261 -23.3261 -23.2183 -23.2183 -23.2183 -23.2183 -23.2168 -23.2168 -23.2168 -23.2168 -23.2029 -23.2029 -23.2029 -23.2029 -0.7344 -0.7344 -0.7344 -0.7344 -0.6929 -0.6929 -0.6929 -0.6929 -0.4490 -0.4490 -0.4490 -0.4490 -0.4434 -0.4434 -0.4434 -0.4434 -0.2919 -0.2919 -0.2919 -0.2919 -0.2757 -0.2757 -0.2757 -0.2757 -0.2583 -0.2583 -0.2583 -0.2583 -0.2240 -0.2240 -0.2240 -0.2240 -0.2170 -0.2170 -0.2170 -0.2170 -0.2127 -0.2127 -0.2127 -0.2127 -0.2060 -0.2060 -0.2060 -0.2060 -0.2014 -0.2014 -0.2014 -0.2014 -0.1850 -0.1850 -0.1850 -0.1850 0.0138 0.0138 0.0138 0.0138 0.0143 0.0143 0.0143 0.0143 0.0186 0.0186 0.0186 0.0186 0.2156 0.2156 0.2156 0.2156 0.2254 0.2254 0.2254 0.2254 0.2319 0.2319 0.2319 0.2319 0.2349 0.2349 0.2349 0.2349 0.2468 0.2468 0.2468 0.2468 0.2564 0.2564 0.2564 0.2564 0.2623 0.2623 0.2623 0.2623 0.2637 0.2637 0.2637 0.2637 0.2760 0.2760 0.2760 0.2760 5.6228 5.6228 5.6228 5.6228 7.3190 7.3190 7.3190 7.3190 7.4269 7.4269 7.4269 7.4269 7.9854 7.9854 7.9854 7.9854 7.9887 7.9887 7.9887 7.9887 9.7853 9.7853 9.7853 9.7853 9.7880 9.7880 9.7880 9.7880 11.6301 11.6301 11.6301 11.6301 11.8671 11.8671 11.8671 11.8671 11.8848 11.8848 11.8848 11.8848 12.3398 12.3398 12.3398 12.3398 12.3565 12.3565 12.3565 12.3565 12.5189 12.5189 12.5189 12.5189 12.5651 12.5651 12.5651 12.5651 12.7449 12.7449 12.7449 12.7449 12.7489 12.7489 12.7489 12.7489 13.2375 13.2375 13.2375 13.2375 13.2375 13.2375 13.2375 13.2375 13.3096 13.3096 13.3096 13.3096 13.7608 13.7608 13.7608 13.7608 14.1066 14.1066 14.1066 14.1066 14.1154 14.1154 14.1154 14.1154 14.2714 14.2714 14.2714 14.2714 14.3042 14.3042 14.3042 14.3042 14.6228 14.6228 14.6228 14.6228 14.6410 14.6410 14.6410 14.6410 14.7021 14.7021 14.7021 14.7021 15.0591 15.0591 15.0591 15.0591 15.2023 15.2023 15.2023 15.2023 15.3679 15.3679 15.3679 15.3679 15.3787 15.3787 15.3787 15.3787 15.6027 15.6027 15.6027 15.6027 15.6034 15.6034 15.6034 15.6034 15.6131 15.6131 15.6131 15.6131 16.1623 16.1623 16.1623 16.1623 16.4360 16.4360 16.4360 16.4360 16.4373 16.4373 16.4373 16.4373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0469 0.0469 0.0469 0.0469 0.0251 0.0251 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12254 PWs) bands (ev): -50.0323 -50.0323 -50.0294 -50.0294 -50.0285 -50.0285 -50.0264 -50.0264 -50.0261 -50.0261 -50.0252 -50.0252 -49.7562 -49.7562 -49.7554 -49.7554 -49.7533 -49.7533 -49.6706 -49.6706 -49.6705 -49.6705 -49.6705 -49.6705 -24.4505 -24.4505 -24.4454 -24.4454 -24.4427 -24.4427 -24.4365 -24.4365 -24.4312 -24.4312 -24.4250 -24.4250 -24.2362 -24.2362 -24.2339 -24.2339 -24.2293 -24.2293 -24.1269 -24.1269 -24.1098 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0.2254 0.2254 0.2275 0.2275 0.2310 0.2310 0.2323 0.2323 0.2389 0.2389 0.2391 0.2391 0.2464 0.2464 0.2510 0.2510 0.2539 0.2539 0.2554 0.2554 0.2594 0.2594 0.2619 0.2619 0.2710 0.2710 0.2720 0.2720 0.2745 0.2745 4.4949 4.4949 5.4237 5.4237 5.9977 5.9977 6.7945 6.7945 7.6282 7.6282 8.0024 8.0024 8.1604 8.1604 8.5367 8.5367 8.8240 8.8240 10.1333 10.1333 10.2055 10.2055 10.2753 10.2753 10.6646 10.6646 10.7207 10.7207 11.1142 11.1142 11.3047 11.3047 11.5316 11.5316 11.6499 11.6499 11.6533 11.6533 11.7989 11.7989 11.9359 11.9359 12.0515 12.0515 12.2138 12.2138 12.3854 12.3854 12.4317 12.4317 12.4733 12.4733 12.6307 12.6307 12.7049 12.7049 12.7244 12.7244 12.8255 12.8255 12.9499 12.9499 13.0227 13.0227 13.0310 13.0310 13.0357 13.0357 13.1394 13.1394 13.1512 13.1512 13.1947 13.1947 13.2922 13.2922 13.4211 13.4211 13.4693 13.4693 13.4741 13.4741 13.5953 13.5953 13.6459 13.6459 13.8916 13.8916 13.9582 13.9582 14.2823 14.2823 14.4110 14.4110 14.5087 14.5087 14.5441 14.5441 14.8455 14.8455 14.9480 14.9480 14.9722 14.9722 15.0114 15.0114 15.0809 15.0809 15.0975 15.0975 15.1075 15.1075 15.1664 15.1664 15.2146 15.2146 15.3842 15.3842 15.4945 15.4945 15.5775 15.5775 15.5843 15.5843 15.5951 15.5951 15.6436 15.6436 15.8600 15.8600 15.8874 15.8874 15.9233 15.9233 15.9560 15.9560 16.0222 16.0222 16.1016 16.1016 16.2535 16.2535 16.3008 16.3008 16.4421 16.4421 16.5313 16.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4105 ( 12243 PWs) bands (ev): -50.0312 -50.0312 -50.0289 -50.0289 -50.0281 -50.0281 -50.0269 -50.0269 -50.0264 -50.0264 -50.0259 -50.0259 -49.7438 -49.7438 -49.7432 -49.7432 -49.7414 -49.7414 -49.6832 -49.6832 -49.6831 -49.6831 -49.6829 -49.6829 -24.4465 -24.4465 -24.4431 -24.4431 -24.4420 -24.4420 -24.4378 -24.4378 -24.4331 -24.4331 -24.4287 -24.4287 -24.2062 -24.2062 -24.2015 -24.2015 -24.1951 -24.1951 -24.1303 -24.1303 -24.1165 -24.1165 -24.1073 -24.1073 -23.6487 -23.6487 -23.6472 -23.6472 -23.6394 -23.6394 -23.6284 -23.6284 -23.6258 -23.6258 -23.6214 -23.6214 -23.6009 -23.6009 -23.5935 -23.5935 -23.5840 -23.5840 -23.5818 -23.5818 -23.5771 -23.5771 -23.5667 -23.5667 -23.4043 -23.4043 -23.3997 -23.3997 -23.3925 -23.3925 -23.3420 -23.3420 -23.3309 -23.3309 -23.3196 -23.3196 -23.2700 -23.2700 -23.2620 -23.2620 -23.2554 -23.2554 -23.0704 -23.0704 -23.0649 -23.0649 -23.0616 -23.0616 -0.8233 -0.8233 -0.7464 -0.7464 -0.7107 -0.7107 -0.6860 -0.6860 -0.4514 -0.4514 -0.4483 -0.4483 -0.4448 -0.4448 -0.4409 -0.4409 -0.3393 -0.3393 -0.3095 -0.3095 -0.2720 -0.2720 -0.2551 -0.2551 -0.2395 -0.2395 -0.2351 -0.2351 -0.2300 -0.2300 -0.2217 -0.2217 -0.2181 -0.2181 -0.2148 -0.2148 -0.2115 -0.2115 -0.2090 -0.2090 -0.2056 -0.2056 -0.2009 -0.2009 -0.1884 -0.1884 -0.1811 -0.1811 -0.1638 -0.1638 -0.1460 -0.1460 0.0072 0.0072 0.0119 0.0119 0.0139 0.0139 0.0165 0.0165 0.0175 0.0175 0.0262 0.0262 0.2129 0.2129 0.2184 0.2184 0.2242 0.2242 0.2255 0.2255 0.2280 0.2280 0.2321 0.2321 0.2356 0.2356 0.2391 0.2391 0.2423 0.2423 0.2465 0.2465 0.2523 0.2523 0.2551 0.2551 0.2571 0.2571 0.2617 0.2617 0.2648 0.2648 0.2682 0.2682 0.2717 0.2717 0.2732 0.2732 4.8531 4.8531 5.7618 5.7618 6.2941 6.2941 7.1224 7.1224 7.4345 7.4345 7.8658 7.8658 8.0155 8.0155 8.1327 8.1327 8.3363 8.3363 8.9119 8.9119 10.1484 10.1484 10.2271 10.2271 10.6195 10.6195 10.9565 10.9565 11.0167 11.0167 11.3025 11.3025 11.3668 11.3668 11.7158 11.7158 11.7513 11.7513 11.7745 11.7745 12.1042 12.1042 12.1379 12.1379 12.1872 12.1872 12.3439 12.3439 12.4817 12.4817 12.5120 12.5120 12.6226 12.6226 12.6749 12.6749 12.8724 12.8724 12.8809 12.8809 12.8995 12.8995 12.9592 12.9592 12.9827 12.9827 13.0254 13.0254 13.1475 13.1475 13.1722 13.1722 13.4369 13.4369 13.4794 13.4794 13.5538 13.5538 13.5656 13.5656 13.7193 13.7193 13.8086 13.8086 13.8461 13.8461 13.8672 13.8672 13.9616 13.9616 14.0466 14.0466 14.3455 14.3455 14.6018 14.6018 14.6399 14.6399 14.7540 14.7540 14.8525 14.8525 14.8573 14.8573 14.9706 14.9706 14.9912 14.9912 15.0603 15.0603 15.1048 15.1048 15.1969 15.1969 15.2422 15.2422 15.3291 15.3291 15.3842 15.3842 15.6048 15.6048 15.6378 15.6378 15.6475 15.6475 15.6754 15.6754 15.7478 15.7478 15.8494 15.8494 15.8951 15.8951 15.9504 15.9504 15.9954 15.9954 16.0538 16.0538 16.2134 16.2134 16.4215 16.4215 16.4640 16.4640 16.5691 16.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.8020 0.8020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.8210 ( 12270 PWs) bands (ev): -50.0290 -50.0290 -50.0290 -50.0290 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -50.0272 -49.7137 -49.7137 -49.7137 -49.7137 -49.7136 -49.7136 -49.7136 -49.7136 -49.7120 -49.7120 -49.7120 -49.7120 -24.4404 -24.4404 -24.4404 -24.4404 -24.4382 -24.4382 -24.4382 -24.4382 -24.4372 -24.4372 -24.4372 -24.4372 -24.1570 -24.1570 -24.1570 -24.1570 -24.1445 -24.1445 -24.1445 -24.1445 -24.1368 -24.1368 -24.1368 -24.1368 -23.6371 -23.6371 -23.6371 -23.6371 -23.6352 -23.6352 -23.6352 -23.6352 -23.6255 -23.6255 -23.6255 -23.6255 -23.5972 -23.5972 -23.5972 -23.5972 -23.5891 -23.5891 -23.5891 -23.5891 -23.5751 -23.5751 -23.5751 -23.5751 -23.3403 -23.3403 -23.3403 -23.3403 -23.3329 -23.3329 -23.3329 -23.3329 -23.3228 -23.3228 -23.3228 -23.3228 -23.2238 -23.2238 -23.2238 -23.2238 -23.2124 -23.2124 -23.2124 -23.2124 -23.2014 -23.2014 -23.2014 -23.2014 -0.7344 -0.7344 -0.7344 -0.7344 -0.6929 -0.6929 -0.6929 -0.6929 -0.4494 -0.4494 -0.4494 -0.4494 -0.4429 -0.4429 -0.4429 -0.4429 -0.2919 -0.2919 -0.2919 -0.2919 -0.2746 -0.2746 -0.2746 -0.2746 -0.2611 -0.2611 -0.2611 -0.2611 -0.2253 -0.2253 -0.2253 -0.2253 -0.2172 -0.2172 -0.2172 -0.2172 -0.2102 -0.2102 -0.2102 -0.2102 -0.2074 -0.2074 -0.2074 -0.2074 -0.1999 -0.1999 -0.1999 -0.1999 -0.1832 -0.1832 -0.1832 -0.1832 0.0117 0.0117 0.0117 0.0117 0.0163 0.0163 0.0163 0.0163 0.0183 0.0183 0.0183 0.0183 0.2166 0.2166 0.2166 0.2166 0.2234 0.2234 0.2234 0.2234 0.2320 0.2320 0.2320 0.2320 0.2371 0.2371 0.2371 0.2371 0.2474 0.2474 0.2474 0.2474 0.2560 0.2560 0.2560 0.2560 0.2591 0.2591 0.2591 0.2591 0.2668 0.2668 0.2668 0.2668 0.2735 0.2735 0.2735 0.2735 5.8906 5.8906 5.8906 5.8906 6.7209 6.7209 6.7209 6.7209 7.1679 7.1679 7.1679 7.1679 7.8823 7.8823 7.8823 7.8823 8.5507 8.5507 8.5507 8.5507 10.2298 10.2298 10.2298 10.2298 10.3532 10.3532 10.3532 10.3532 11.1391 11.1391 11.1391 11.1391 11.5013 11.5013 11.5013 11.5013 11.7245 11.7245 11.7245 11.7245 12.0569 12.0569 12.0569 12.0569 12.3151 12.3151 12.3151 12.3151 12.3684 12.3684 12.3684 12.3684 12.5421 12.5421 12.5421 12.5421 12.8406 12.8406 12.8406 12.8406 13.1313 13.1313 13.1313 13.1313 13.2937 13.2937 13.2937 13.2937 13.3531 13.3531 13.3531 13.3531 13.3645 13.3645 13.3645 13.3645 13.7538 13.7538 13.7538 13.7538 13.8174 13.8174 13.8174 13.8174 13.9387 13.9387 13.9387 13.9387 14.1568 14.1568 14.1568 14.1568 14.2541 14.2541 14.2541 14.2541 14.7761 14.7761 14.7761 14.7761 14.8036 14.8036 14.8036 14.8036 15.1056 15.1056 15.1056 15.1056 15.1597 15.1597 15.1597 15.1597 15.2823 15.2823 15.2823 15.2823 15.4134 15.4134 15.4134 15.4134 15.4357 15.4357 15.4357 15.4357 15.4977 15.4977 15.4977 15.4977 15.5281 15.5281 15.5281 15.5281 15.7726 15.7726 15.7726 15.7726 15.9593 15.9593 15.9593 15.9593 16.3841 16.3841 16.3841 16.3841 16.4425 16.4425 16.4425 16.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12294 PWs) bands (ev): -50.0306 -50.0306 -50.0306 -50.0306 -50.0296 -50.0296 -50.0260 -50.0260 -50.0260 -50.0260 -50.0252 -50.0252 -49.7562 -49.7562 -49.7543 -49.7543 -49.7543 -49.7543 -49.6706 -49.6706 -49.6706 -49.6706 -49.6705 -49.6705 -24.4485 -24.4485 -24.4428 -24.4428 -24.4414 -24.4414 -24.4368 -24.4368 -24.4355 -24.4355 -24.4266 -24.4266 -24.2356 -24.2356 -24.2322 -24.2322 -24.2313 -24.2313 -24.1203 -24.1203 -24.1149 -24.1149 -24.1017 -24.1017 -23.6549 -23.6549 -23.6478 -23.6478 -23.6454 -23.6454 -23.6267 -23.6267 -23.6256 -23.6256 -23.6240 -23.6240 -23.6001 -23.6001 -23.5904 -23.5904 -23.5858 -23.5858 -23.5750 -23.5750 -23.5680 -23.5680 -23.5676 -23.5676 -23.4451 -23.4451 -23.4348 -23.4348 -23.4331 -23.4331 -23.3416 -23.3416 -23.3365 -23.3365 -23.3239 -23.3239 -23.2706 -23.2706 -23.2601 -23.2601 -23.2574 -23.2574 -22.9937 -22.9937 -22.9924 -22.9924 -22.9906 -22.9906 -0.8873 -0.8873 -0.7688 -0.7688 -0.7223 -0.7223 -0.6856 -0.6856 -0.4507 -0.4507 -0.4497 -0.4497 -0.4435 -0.4435 -0.4423 -0.4423 -0.3623 -0.3623 -0.2923 -0.2923 -0.2771 -0.2771 -0.2512 -0.2512 -0.2359 -0.2359 -0.2319 -0.2319 -0.2305 -0.2305 -0.2302 -0.2302 -0.2166 -0.2166 -0.2163 -0.2163 -0.2150 -0.2150 -0.2115 -0.2115 -0.2085 -0.2085 -0.2000 -0.2000 -0.1851 -0.1851 -0.1765 -0.1765 -0.1292 -0.1292 -0.0875 -0.0875 0.0120 0.0120 0.0123 0.0123 0.0123 0.0123 0.0139 0.0139 0.0212 0.0212 0.0213 0.0213 0.2130 0.2130 0.2155 0.2155 0.2244 0.2244 0.2251 0.2251 0.2291 0.2291 0.2305 0.2305 0.2343 0.2343 0.2396 0.2396 0.2439 0.2439 0.2455 0.2455 0.2489 0.2489 0.2535 0.2535 0.2539 0.2539 0.2583 0.2583 0.2648 0.2648 0.2666 0.2666 0.2719 0.2719 0.2730 0.2730 4.8707 4.8707 5.2779 5.2779 5.2784 5.2784 7.5181 7.5181 7.5219 7.5219 7.9642 7.9642 8.0948 8.0948 8.7397 8.7397 8.7398 8.7398 10.2730 10.2730 10.5871 10.5871 10.6486 10.6486 10.8627 10.8627 10.8722 10.8722 10.8779 10.8779 10.8845 10.8845 11.0352 11.0352 11.0460 11.0460 11.6754 11.6754 11.7997 11.7997 11.8007 11.8007 12.1498 12.1498 12.1593 12.1593 12.1999 12.1999 12.3695 12.3695 12.5437 12.5437 12.5542 12.5542 12.5758 12.5758 12.8659 12.8659 12.8702 12.8702 12.9865 12.9865 12.9974 12.9974 13.0018 13.0018 13.1452 13.1452 13.1563 13.1563 13.2705 13.2705 13.2897 13.2897 13.3484 13.3484 13.3516 13.3516 13.4212 13.4212 13.5664 13.5664 13.5754 13.5754 13.7242 13.7242 13.7271 13.7271 13.7378 13.7378 14.4192 14.4192 14.4583 14.4583 14.5825 14.5825 14.9367 14.9367 14.9397 14.9397 14.9494 14.9494 14.9691 14.9691 15.0171 15.0171 15.0383 15.0383 15.1119 15.1119 15.1211 15.1211 15.2236 15.2236 15.2236 15.2236 15.3849 15.3849 15.4631 15.4631 15.4727 15.4727 15.5697 15.5697 15.7327 15.7327 15.7372 15.7372 15.7761 15.7761 15.8002 15.8002 15.8144 15.8144 16.0409 16.0409 16.0581 16.0581 16.0858 16.0858 16.4850 16.4850 16.5311 16.5311 16.5456 16.5456 16.5917 16.5917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4105 ( 12234 PWs) bands (ev): -50.0299 -50.0299 -50.0299 -50.0299 -50.0289 -50.0289 -50.0264 -50.0264 -50.0264 -50.0264 -50.0257 -50.0257 -49.7438 -49.7438 -49.7423 -49.7423 -49.7423 -49.7423 -49.6832 -49.6832 -49.6830 -49.6830 -49.6830 -49.6830 -24.4451 -24.4451 -24.4418 -24.4418 -24.4411 -24.4411 -24.4374 -24.4374 -24.4367 -24.4367 -24.4296 -24.4296 -24.2064 -24.2064 -24.1993 -24.1993 -24.1972 -24.1972 -24.1252 -24.1252 -24.1196 -24.1196 -24.1090 -24.1090 -23.6491 -23.6491 -23.6435 -23.6435 -23.6411 -23.6411 -23.6295 -23.6295 -23.6277 -23.6277 -23.6216 -23.6216 -23.6004 -23.6004 -23.5919 -23.5919 -23.5878 -23.5878 -23.5787 -23.5787 -23.5761 -23.5761 -23.5681 -23.5681 -23.4043 -23.4043 -23.3959 -23.3959 -23.3957 -23.3957 -23.3382 -23.3382 -23.3326 -23.3326 -23.3221 -23.3221 -23.2703 -23.2703 -23.2604 -23.2604 -23.2563 -23.2563 -23.0708 -23.0708 -23.0638 -23.0638 -23.0623 -23.0623 -0.8233 -0.8233 -0.7465 -0.7465 -0.7107 -0.7107 -0.6859 -0.6859 -0.4504 -0.4504 -0.4493 -0.4493 -0.4431 -0.4431 -0.4425 -0.4425 -0.3390 -0.3390 -0.3095 -0.3095 -0.2727 -0.2727 -0.2559 -0.2559 -0.2397 -0.2397 -0.2339 -0.2339 -0.2295 -0.2295 -0.2235 -0.2235 -0.2152 -0.2152 -0.2147 -0.2147 -0.2115 -0.2115 -0.2106 -0.2106 -0.2083 -0.2083 -0.1977 -0.1977 -0.1879 -0.1879 -0.1808 -0.1808 -0.1639 -0.1639 -0.1459 -0.1459 0.0069 0.0069 0.0136 0.0136 0.0141 0.0141 0.0159 0.0159 0.0166 0.0166 0.0262 0.0262 0.2145 0.2145 0.2158 0.2158 0.2236 0.2236 0.2259 0.2259 0.2279 0.2279 0.2351 0.2351 0.2360 0.2360 0.2405 0.2405 0.2433 0.2433 0.2461 0.2461 0.2506 0.2506 0.2562 0.2562 0.2567 0.2567 0.2629 0.2629 0.2643 0.2643 0.2667 0.2667 0.2697 0.2697 0.2722 0.2722 5.2112 5.2112 5.6241 5.6241 5.6245 5.6245 7.6038 7.6038 7.7503 7.7503 7.7533 7.7533 7.9835 7.9835 7.9838 7.9838 8.2301 8.2301 9.0401 9.0401 10.4477 10.4477 10.4486 10.4486 10.7837 10.7837 10.8777 10.8777 10.8838 10.8838 11.1430 11.1430 11.1544 11.1544 11.4570 11.4570 11.7096 11.7096 12.0455 12.0455 12.0587 12.0587 12.0873 12.0873 12.2515 12.2515 12.2645 12.2645 12.3008 12.3008 12.4924 12.4924 12.4989 12.4989 12.5021 12.5021 12.7075 12.7075 12.7088 12.7088 13.0206 13.0206 13.0209 13.0209 13.0831 13.0831 13.1880 13.1880 13.2032 13.2032 13.2038 13.2038 13.4738 13.4738 13.4808 13.4808 13.5137 13.5137 13.5296 13.5296 13.6496 13.6496 13.6521 13.6521 13.8962 13.8962 14.0135 14.0135 14.0152 14.0152 14.1611 14.1611 14.3474 14.3474 14.3722 14.3722 14.7475 14.7475 14.7478 14.7478 14.8116 14.8116 14.9088 14.9088 15.0095 15.0095 15.0115 15.0115 15.2637 15.2637 15.2827 15.2827 15.2935 15.2935 15.3860 15.3860 15.4417 15.4417 15.4420 15.4420 15.5589 15.5589 15.6354 15.6354 15.6459 15.6459 15.6775 15.6775 15.7398 15.7398 15.7848 15.7848 15.7873 15.7873 15.9529 15.9529 15.9996 15.9996 16.0120 16.0120 16.4379 16.4379 16.4520 16.4520 16.4795 16.4795 16.6449 16.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.9760 0.9760 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.8210 ( 12246 PWs) bands (ev): -50.0289 -50.0289 -50.0289 -50.0289 -50.0273 -50.0273 -50.0273 -50.0273 -50.0272 -50.0272 -50.0272 -50.0272 -49.7138 -49.7138 -49.7138 -49.7138 -49.7136 -49.7136 -49.7136 -49.7136 -49.7120 -49.7120 -49.7120 -49.7120 -24.4406 -24.4406 -24.4403 -24.4403 -24.4384 -24.4384 -24.4381 -24.4381 -24.4372 -24.4372 -24.4369 -24.4369 -24.1601 -24.1601 -24.1521 -24.1521 -24.1474 -24.1474 -24.1393 -24.1393 -24.1390 -24.1390 -24.1387 -24.1387 -23.6382 -23.6382 -23.6366 -23.6366 -23.6355 -23.6355 -23.6349 -23.6349 -23.6264 -23.6264 -23.6254 -23.6254 -23.5995 -23.5995 -23.5954 -23.5954 -23.5880 -23.5880 -23.5846 -23.5846 -23.5791 -23.5791 -23.5744 -23.5744 -23.3412 -23.3412 -23.3410 -23.3410 -23.3361 -23.3361 -23.3301 -23.3301 -23.3247 -23.3247 -23.3200 -23.3200 -23.2260 -23.2260 -23.2245 -23.2245 -23.2142 -23.2142 -23.2061 -23.2061 -23.2057 -23.2057 -23.1986 -23.1986 -0.7344 -0.7344 -0.7343 -0.7343 -0.6929 -0.6929 -0.6928 -0.6928 -0.4501 -0.4501 -0.4490 -0.4490 -0.4434 -0.4434 -0.4422 -0.4422 -0.2919 -0.2919 -0.2918 -0.2918 -0.2746 -0.2746 -0.2731 -0.2731 -0.2661 -0.2661 -0.2581 -0.2581 -0.2282 -0.2282 -0.2252 -0.2252 -0.2187 -0.2187 -0.2154 -0.2154 -0.2114 -0.2114 -0.2105 -0.2105 -0.2067 -0.2067 -0.2036 -0.2036 -0.2023 -0.2023 -0.1936 -0.1936 -0.1901 -0.1901 -0.1785 -0.1785 0.0100 0.0100 0.0136 0.0136 0.0149 0.0149 0.0179 0.0179 0.0179 0.0179 0.0182 0.0182 0.2164 0.2164 0.2175 0.2175 0.2220 0.2220 0.2239 0.2239 0.2302 0.2302 0.2342 0.2342 0.2365 0.2365 0.2395 0.2395 0.2466 0.2466 0.2485 0.2485 0.2548 0.2548 0.2567 0.2567 0.2569 0.2569 0.2613 0.2613 0.2657 0.2657 0.2691 0.2691 0.2692 0.2692 0.2741 0.2741 6.2057 6.2057 6.2065 6.2065 6.4978 6.4978 6.4984 6.4984 6.7338 6.7338 6.7342 6.7342 8.0701 8.0701 8.0721 8.0721 8.7784 8.7784 8.7813 8.7813 10.1609 10.1609 10.1615 10.1615 10.8513 10.8513 10.8638 10.8638 11.0048 11.0048 11.0066 11.0066 11.1742 11.1742 11.1825 11.1825 11.8537 11.8537 11.8903 11.8903 11.9237 11.9237 11.9377 11.9377 12.0650 12.0650 12.0717 12.0717 12.3810 12.3810 12.3890 12.3890 12.5504 12.5504 12.5558 12.5558 12.7417 12.7417 12.7454 12.7454 13.3010 13.3010 13.3033 13.3033 13.3212 13.3212 13.3229 13.3229 13.3529 13.3529 13.3543 13.3543 13.5841 13.5841 13.5862 13.5862 13.7133 13.7133 13.7261 13.7261 13.7741 13.7741 13.7822 13.7822 13.7831 13.7831 13.7848 13.7848 13.8409 13.8409 13.8461 13.8461 14.4657 14.4657 14.4777 14.4777 14.8595 14.8595 14.8607 14.8607 14.9058 14.9058 14.9115 14.9115 15.0378 15.0378 15.0434 15.0434 15.2356 15.2356 15.2523 15.2523 15.3427 15.3427 15.3442 15.3442 15.3528 15.3528 15.3560 15.3560 15.5021 15.5021 15.5042 15.5042 15.6163 15.6163 15.6298 15.6298 15.6415 15.6415 15.6547 15.6547 15.7109 15.7109 15.7272 15.7272 15.8656 15.8656 15.8874 15.8874 16.1703 16.1703 16.1736 16.1736 16.5927 16.5927 16.5957 16.5957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0656 ev ! total energy = -3456.84991638 Ry Harris-Foulkes estimate = -3456.84991639 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1419.87071134 Ry hartree contribution = 938.12170446 Ry xc contribution = -679.70657354 Ry ewald contribution = -2295.39387140 Ry smearing contrib. (-TS) = -0.00046457 Ry convergence has been achieved in 13 iterations Writing output data file V6Ga5.save init_run : 15.69s CPU 11.97s WALL ( 1 calls) electrons : 699.23s CPU 554.43s WALL ( 1 calls) Called by init_run: wfcinit : 11.92s CPU 9.14s WALL ( 1 calls) potinit : 0.42s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 510.36s CPU 450.64s WALL ( 13 calls) sum_band : 166.03s CPU 88.03s WALL ( 13 calls) v_of_rho : 1.44s CPU 0.80s WALL ( 14 calls) v_h : 0.11s CPU 0.06s WALL ( 14 calls) v_xc : 1.32s CPU 0.74s WALL ( 14 calls) newd : 20.75s CPU 14.53s WALL ( 14 calls) mix_rho : 0.81s CPU 0.42s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.21s CPU 0.66s WALL ( 243 calls) cegterg : 491.64s CPU 440.86s WALL ( 117 calls) Called by sum_band: sum_band:bec : 12.76s CPU 6.47s WALL ( 117 calls) addusdens : 15.25s CPU 10.13s WALL ( 13 calls) Called by *egterg: h_psi : 216.50s CPU 161.67s WALL ( 619 calls) s_psi : 35.48s CPU 35.53s WALL ( 619 calls) g_psi : 0.35s CPU 0.39s WALL ( 493 calls) cdiaghg : 190.32s CPU 193.85s WALL ( 610 calls) cegterg:over : 21.53s CPU 21.56s WALL ( 493 calls) cegterg:upda : 14.92s CPU 15.22s WALL ( 493 calls) cegterg:last : 7.56s CPU 7.64s WALL ( 117 calls) cdiaghg:chol : 12.91s CPU 13.31s WALL ( 610 calls) cdiaghg:inve : 10.33s CPU 10.50s WALL ( 610 calls) cdiaghg:para : 23.25s CPU 23.50s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 162.55s CPU 107.63s WALL ( 619 calls) h_psi:vnl : 52.57s CPU 53.01s WALL ( 619 calls) add_vuspsi : 27.60s CPU 28.00s WALL ( 619 calls) General routines calbec : 50.51s CPU 38.00s WALL ( 736 calls) fft : 2.77s CPU 1.47s WALL ( 418 calls) ffts : 0.20s CPU 0.12s WALL ( 108 calls) fftw : 184.49s CPU 111.66s WALL ( 510232 calls) interpolate : 0.92s CPU 0.50s WALL ( 108 calls) Parallel routines fft_scatter : 68.02s CPU 48.55s WALL ( 510758 calls) PWSCF : 12m 2.96s CPU 9m38.30s WALL This run was terminated on: 19:53:54 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=