Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:43:15 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), 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 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 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 63 63 17 2395 2395 337 Max 64 64 18 2401 2401 340 Sum 4543 4543 1237 172683 172683 24293 bravais-lattice index = 14 lattice parameter (alat) = 14.3695 a.u. unit-cell volume = 1786.9105 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 198.00 number of Kohn-Sham states= 238 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.369476 celldm(2)= 1.000000 celldm(3)= 0.695423 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 0.695423 ) 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 1.437973 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for 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 Ti 12.00 47.86700 Ti( 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 ) ( -0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( -0.3477117 ) 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 ) ( -0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( -0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( 0.3477117 ) 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 ) ( -0.3477117 ) 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 ) ( -0.3477117 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2875946), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5751891), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2875946), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5751891), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2875946), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5751891), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2875946), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5751891), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 172683 G-vectors FFT dimensions: ( 81, 81, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.21 Mb ( 608, 238) NL pseudopotentials 2.52 Mb ( 304, 544) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2397) G-vector shells 0.01 Mb ( 1184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.83 Mb ( 608, 952) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 3.95 Mb ( 544, 2, 238) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 196.86436, renormalised to 198.00000 Starting wfc are 108 randomized atomic wfcs + 130 random wfc total cpu time spent up to now is 7.5 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 total cpu time spent up to now is 59.3 secs total energy = -2179.03918156 Ry Harris-Foulkes estimate = -2180.66537733 Ry estimated scf accuracy < 2.07060930 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.8 total cpu time spent up to now is 98.8 secs total energy = -2174.60480269 Ry Harris-Foulkes estimate = -2185.73949230 Ry estimated scf accuracy < 67.97403497 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 6.6 total cpu time spent up to now is 136.8 secs total energy = -2179.79273893 Ry Harris-Foulkes estimate = -2180.70039109 Ry estimated scf accuracy < 6.40724168 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 5.3 total cpu time spent up to now is 158.1 secs total energy = -2180.30224669 Ry Harris-Foulkes estimate = -2180.46328054 Ry estimated scf accuracy < 0.97192983 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 2.8 total cpu time spent up to now is 175.2 secs total energy = -2180.30677929 Ry Harris-Foulkes estimate = -2180.34908925 Ry estimated scf accuracy < 0.18343171 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-05, avg # of iterations = 7.3 total cpu time spent up to now is 203.8 secs total energy = -2180.33170510 Ry Harris-Foulkes estimate = -2180.33451701 Ry estimated scf accuracy < 0.02247750 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 6.3 total cpu time spent up to now is 224.8 secs total energy = -2180.33320231 Ry Harris-Foulkes estimate = -2180.33341321 Ry estimated scf accuracy < 0.00054243 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 6.5 total cpu time spent up to now is 254.5 secs total energy = -2180.33343766 Ry Harris-Foulkes estimate = -2180.33348695 Ry estimated scf accuracy < 0.00021690 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 272.8 secs total energy = -2180.33344777 Ry Harris-Foulkes estimate = -2180.33345681 Ry estimated scf accuracy < 0.00004512 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 4.2 total cpu time spent up to now is 292.7 secs total energy = -2180.33345253 Ry Harris-Foulkes estimate = -2180.33345285 Ry estimated scf accuracy < 0.00000110 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 6.2 total cpu time spent up to now is 321.4 secs total energy = -2180.33345312 Ry Harris-Foulkes estimate = -2180.33345324 Ry estimated scf accuracy < 0.00000141 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 336.6 secs total energy = -2180.33345314 Ry Harris-Foulkes estimate = -2180.33345316 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 4.7 total cpu time spent up to now is 358.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21503 PWs) bands (ev): -44.1154 -44.1154 -44.0982 -44.0982 -44.0982 -44.0982 -44.0914 -44.0914 -44.0866 -44.0866 -44.0866 -44.0866 -43.7934 -43.7934 -43.7932 -43.7932 -43.6763 -43.6763 -43.6761 -43.6761 -20.7986 -20.7986 -20.7965 -20.7965 -20.7910 -20.7910 -20.7715 -20.7715 -20.7678 -20.7678 -20.7213 -20.7213 -20.6072 -20.6072 -20.6068 -20.6068 -20.4511 -20.4511 -20.4275 -20.4275 -20.1745 -20.1745 -20.1723 -20.1723 -20.1636 -20.1636 -20.1610 -20.1610 -20.1217 -20.1217 -20.1130 -20.1130 -20.0979 -20.0979 -20.0972 -20.0972 -20.0697 -20.0697 -20.0653 -20.0653 -20.0533 -20.0533 -20.0352 -20.0352 -19.9770 -19.9770 -19.9748 -19.9748 -19.8808 -19.8808 -19.8685 -19.8685 -19.7832 -19.7832 -19.7817 -19.7817 -19.4424 -19.4424 -19.4418 -19.4418 -1.3792 -1.3792 -1.3732 -1.3732 -1.3722 -1.3722 -1.3630 -1.3630 -1.3610 -1.3610 -1.3605 -1.3605 -1.3506 -1.3506 -1.3503 -1.3503 -1.3486 -1.3486 -1.3485 -1.3485 -1.3469 -1.3469 -1.3451 -1.3451 -0.9306 -0.9306 -0.9294 -0.9294 -0.9260 -0.9260 -0.9244 -0.9244 -0.9222 -0.9222 -0.9152 -0.9152 -0.9096 -0.9096 -0.9036 -0.9036 -0.9002 -0.9002 -0.8982 -0.8982 -0.8859 -0.8859 -0.8847 -0.8847 -0.8823 -0.8823 -0.8768 -0.8768 -0.8765 -0.8765 -0.8698 -0.8698 -0.8620 -0.8620 -0.8581 -0.8581 3.9117 3.9117 6.0167 6.0167 6.0209 6.0209 7.1752 7.1752 7.1755 7.1755 7.7829 7.7829 8.5942 8.5942 9.5516 9.5516 9.8977 9.8977 10.1078 10.1078 10.1299 10.1299 10.6055 10.6055 10.6381 10.6381 10.9464 10.9464 10.9549 10.9549 11.5109 11.5109 11.5493 11.5493 11.7704 11.7704 11.9916 11.9916 12.1005 12.1005 12.1017 12.1017 12.1017 12.1017 12.1025 12.1025 12.1098 12.1098 12.3188 12.3188 12.3253 12.3253 12.3321 12.3321 12.3486 12.3486 12.5039 12.5039 12.6745 12.6745 12.7639 12.7639 12.7657 12.7657 13.4413 13.4413 13.4503 13.4503 13.4519 13.4519 13.4606 13.4606 13.5357 13.5357 13.9941 13.9941 14.1241 14.1241 14.2525 14.2525 14.2708 14.2708 14.6725 14.6725 14.6894 14.6894 14.6976 14.6976 14.7041 14.7041 14.9394 14.9394 14.9454 14.9454 14.9851 14.9851 14.9991 14.9991 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 0.9839 0.9839 0.0790 0.0790 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2876 ( 21599 PWs) bands (ev): -44.1131 -44.1131 -44.0971 -44.0971 -44.0971 -44.0971 -44.0937 -44.0937 -44.0877 -44.0877 -44.0877 -44.0877 -43.7824 -43.7824 -43.7822 -43.7822 -43.6876 -43.6876 -43.6874 -43.6874 -20.7964 -20.7964 -20.7949 -20.7949 -20.7839 -20.7839 -20.7743 -20.7743 -20.7716 -20.7716 -20.7275 -20.7275 -20.5694 -20.5694 -20.5682 -20.5682 -20.4505 -20.4505 -20.4293 -20.4293 -20.1780 -20.1780 -20.1710 -20.1710 -20.1621 -20.1621 -20.1594 -20.1594 -20.1204 -20.1204 -20.1135 -20.1135 -20.1019 -20.1019 -20.0835 -20.0835 -20.0683 -20.0683 -20.0665 -20.0665 -20.0604 -20.0604 -20.0366 -20.0366 -19.9509 -19.9509 -19.9478 -19.9478 -19.8721 -19.8721 -19.8614 -19.8614 -19.7931 -19.7931 -19.7908 -19.7908 -19.5120 -19.5120 -19.5117 -19.5117 -1.3772 -1.3772 -1.3732 -1.3732 -1.3698 -1.3698 -1.3661 -1.3661 -1.3643 -1.3643 -1.3571 -1.3571 -1.3541 -1.3541 -1.3527 -1.3527 -1.3497 -1.3497 -1.3492 -1.3492 -1.3462 -1.3462 -1.3446 -1.3446 -0.9346 -0.9346 -0.9315 -0.9315 -0.9267 -0.9267 -0.9262 -0.9262 -0.9197 -0.9197 -0.9158 -0.9158 -0.9045 -0.9045 -0.9032 -0.9032 -0.9020 -0.9020 -0.8930 -0.8930 -0.8909 -0.8909 -0.8907 -0.8907 -0.8793 -0.8793 -0.8779 -0.8779 -0.8728 -0.8728 -0.8652 -0.8652 -0.8604 -0.8604 -0.8579 -0.8579 4.1355 4.1355 6.1598 6.1598 6.1637 6.1637 6.9858 6.9858 7.1970 7.1970 7.1971 7.1971 8.8482 8.8482 9.5879 9.5879 9.5993 9.5993 10.1052 10.1052 10.2484 10.2484 10.4244 10.4244 10.4517 10.4517 11.4768 11.4768 11.4805 11.4805 11.5728 11.5728 11.5996 11.5996 11.6128 11.6128 11.7238 11.7238 11.7890 11.7890 12.0153 12.0153 12.0181 12.0181 12.1740 12.1740 12.1755 12.1755 12.2338 12.2338 12.2533 12.2533 12.3114 12.3114 12.4813 12.4813 12.6902 12.6902 12.6916 12.6916 12.7155 12.7155 13.0876 13.0876 13.4823 13.4823 13.4895 13.4895 13.4963 13.4963 13.5530 13.5530 13.5647 13.5647 13.6033 13.6033 14.2867 14.2867 14.2963 14.2963 14.5061 14.5061 14.6214 14.6214 14.6319 14.6319 14.6377 14.6377 14.6609 14.6609 14.9540 14.9540 14.9673 14.9673 14.9767 14.9767 14.9771 14.9771 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 0.9509 0.9509 0.9459 0.9459 0.7501 0.7501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5752 ( 21658 PWs) bands (ev): -44.1071 -44.1071 -44.0997 -44.0997 -44.0942 -44.0942 -44.0942 -44.0942 -44.0906 -44.0906 -44.0906 -44.0906 -43.7533 -43.7533 -43.7532 -43.7532 -43.7170 -43.7170 -43.7170 -43.7170 -20.7901 -20.7901 -20.7895 -20.7895 -20.7816 -20.7816 -20.7806 -20.7806 -20.7659 -20.7659 -20.7443 -20.7443 -20.4984 -20.4984 -20.4920 -20.4920 -20.4581 -20.4581 -20.4434 -20.4434 -20.1817 -20.1817 -20.1810 -20.1810 -20.1487 -20.1487 -20.1361 -20.1361 -20.1347 -20.1347 -20.1050 -20.1050 -20.1018 -20.1018 -20.1004 -20.1004 -20.0639 -20.0639 -20.0594 -20.0594 -20.0559 -20.0559 -20.0465 -20.0465 -19.8539 -19.8539 -19.8512 -19.8512 -19.8487 -19.8487 -19.8413 -19.8413 -19.8184 -19.8184 -19.8140 -19.8140 -19.6816 -19.6816 -19.6806 -19.6806 -1.3729 -1.3729 -1.3710 -1.3710 -1.3706 -1.3706 -1.3658 -1.3658 -1.3654 -1.3654 -1.3615 -1.3615 -1.3561 -1.3561 -1.3547 -1.3547 -1.3523 -1.3523 -1.3516 -1.3516 -1.3461 -1.3461 -1.3443 -1.3443 -0.9337 -0.9337 -0.9312 -0.9312 -0.9271 -0.9271 -0.9266 -0.9266 -0.9232 -0.9232 -0.9223 -0.9223 -0.9124 -0.9124 -0.9059 -0.9059 -0.8980 -0.8980 -0.8932 -0.8932 -0.8882 -0.8882 -0.8873 -0.8873 -0.8730 -0.8730 -0.8729 -0.8729 -0.8677 -0.8677 -0.8622 -0.8622 -0.8616 -0.8616 -0.8606 -0.8606 4.7842 4.7842 5.7865 5.7865 6.5525 6.5525 6.5554 6.5554 7.0182 7.0182 7.0194 7.0194 9.3761 9.3761 9.3867 9.3867 9.5495 9.5495 9.8589 9.8589 9.8759 9.8759 10.5397 10.5397 10.6346 10.6346 11.1497 11.1497 11.3060 11.3060 11.7266 11.7266 11.7609 11.7609 11.7609 11.7609 11.8620 11.8620 11.8674 11.8674 12.0577 12.0577 12.0653 12.0653 12.1239 12.1239 12.1365 12.1365 12.3380 12.3380 12.3381 12.3381 12.4224 12.4224 12.4718 12.4718 12.5174 12.5174 12.5177 12.5177 13.2231 13.2231 13.2727 13.2727 13.4101 13.4101 13.5466 13.5466 13.5569 13.5569 13.5956 13.5956 13.6057 13.6057 13.6221 13.6221 14.4653 14.4653 14.4714 14.4714 14.6118 14.6118 14.6300 14.6300 14.6638 14.6638 14.6701 14.6701 14.6712 14.6712 14.8285 14.8285 14.8408 14.8408 14.8784 14.8784 14.9002 14.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 21593 PWs) bands (ev): -44.1151 -44.1151 -44.0984 -44.0984 -44.0982 -44.0982 -44.0914 -44.0914 -44.0867 -44.0867 -44.0866 -44.0866 -43.7934 -43.7934 -43.7932 -43.7932 -43.6762 -43.6762 -43.6761 -43.6761 -20.7993 -20.7993 -20.7970 -20.7970 -20.7920 -20.7920 -20.7723 -20.7723 -20.7662 -20.7662 -20.7194 -20.7194 -20.6073 -20.6073 -20.6070 -20.6070 -20.4481 -20.4481 -20.4304 -20.4304 -20.1775 -20.1775 -20.1724 -20.1724 -20.1619 -20.1619 -20.1604 -20.1604 -20.1239 -20.1239 -20.1091 -20.1091 -20.1067 -20.1067 -20.0945 -20.0945 -20.0704 -20.0704 -20.0551 -20.0551 -20.0544 -20.0544 -20.0360 -20.0360 -19.9764 -19.9764 -19.9754 -19.9754 -19.8797 -19.8797 -19.8721 -19.8721 -19.7832 -19.7832 -19.7821 -19.7821 -19.4424 -19.4424 -19.4419 -19.4419 -1.3769 -1.3769 -1.3707 -1.3707 -1.3692 -1.3692 -1.3647 -1.3647 -1.3615 -1.3615 -1.3612 -1.3612 -1.3545 -1.3545 -1.3507 -1.3507 -1.3505 -1.3505 -1.3479 -1.3479 -1.3465 -1.3465 -1.3445 -1.3445 -0.9290 -0.9290 -0.9284 -0.9284 -0.9240 -0.9240 -0.9228 -0.9228 -0.9221 -0.9221 -0.9169 -0.9169 -0.9087 -0.9087 -0.9033 -0.9033 -0.8991 -0.8991 -0.8964 -0.8964 -0.8890 -0.8890 -0.8877 -0.8877 -0.8816 -0.8816 -0.8796 -0.8796 -0.8793 -0.8793 -0.8678 -0.8678 -0.8615 -0.8615 -0.8584 -0.8584 4.1201 4.1201 5.5709 5.5709 5.9020 5.9020 7.0348 7.0348 7.3172 7.3172 7.8511 7.8511 8.9536 8.9536 9.6469 9.6469 9.7322 9.7322 10.1436 10.1436 10.5637 10.5637 10.6081 10.6081 10.8670 10.8670 10.8933 10.8933 11.0038 11.0038 11.3300 11.3300 11.4596 11.4596 11.6095 11.6095 11.8324 11.8324 11.9404 11.9404 11.9798 11.9798 12.1188 12.1188 12.1266 12.1266 12.2059 12.2059 12.3176 12.3176 12.3659 12.3659 12.4554 12.4554 12.5149 12.5149 12.5391 12.5391 12.5398 12.5398 12.5628 12.5628 12.9288 12.9288 13.3554 13.3554 13.4246 13.4246 13.4826 13.4826 13.5135 13.5135 13.5209 13.5209 14.0857 14.0857 14.1430 14.1430 14.1908 14.1908 14.2576 14.2576 14.5606 14.5606 14.6236 14.6236 14.7351 14.7351 14.7410 14.7410 14.7865 14.7865 14.8142 14.8142 15.0485 15.0485 15.0871 15.0871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2876 ( 21590 PWs) bands (ev): -44.1129 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-0.9053 -0.9053 -0.9021 -0.9021 -0.9008 -0.9008 -0.8943 -0.8943 -0.8921 -0.8921 -0.8904 -0.8904 -0.8814 -0.8814 -0.8786 -0.8786 -0.8730 -0.8730 -0.8635 -0.8635 -0.8612 -0.8612 -0.8581 -0.8581 4.3398 4.3398 5.7440 5.7440 6.0465 6.0465 7.0747 7.0747 7.0863 7.0863 7.3018 7.3018 9.0585 9.0585 9.4738 9.4738 9.5487 9.5487 10.0439 10.0439 10.6008 10.6008 10.6505 10.6505 10.7851 10.7851 11.1632 11.1632 11.3185 11.3185 11.3828 11.3828 11.5573 11.5573 11.7472 11.7472 11.8909 11.8909 11.9028 11.9028 11.9130 11.9130 11.9960 11.9960 12.0340 12.0340 12.1697 12.1697 12.2036 12.2036 12.4095 12.4095 12.4351 12.4351 12.5390 12.5390 12.6869 12.6869 12.7290 12.7290 12.7540 12.7540 13.0470 13.0470 13.4024 13.4024 13.4089 13.4089 13.4959 13.4959 13.5253 13.5253 13.5519 13.5519 13.8941 13.8941 14.0866 14.0866 14.2123 14.2123 14.4523 14.4523 14.4808 14.4808 14.5260 14.5260 14.6417 14.6417 14.7628 14.7628 14.8160 14.8160 14.8820 14.8820 14.9316 14.9316 14.9841 14.9841 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 0.9611 0.9611 0.5270 0.5270 0.1504 0.1504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5752 ( 21616 PWs) bands (ev): -44.1069 -44.1069 -44.0996 -44.0996 -44.0943 -44.0943 -44.0942 -44.0942 -44.0907 -44.0907 -44.0906 -44.0906 -43.7532 -43.7532 -43.7532 -43.7532 -43.7170 -43.7170 -43.7170 -43.7170 -20.7907 -20.7907 -20.7892 -20.7892 -20.7822 -20.7822 -20.7796 -20.7796 -20.7660 -20.7660 -20.7435 -20.7435 -20.4976 -20.4976 -20.4927 -20.4927 -20.4563 -20.4563 -20.4452 -20.4452 -20.1847 -20.1847 -20.1821 -20.1821 -20.1456 -20.1456 -20.1379 -20.1379 -20.1293 -20.1293 -20.1070 -20.1070 -20.1043 -20.1043 -20.1008 -20.1008 -20.0658 -20.0658 -20.0588 -20.0588 -20.0525 -20.0525 -20.0478 -20.0478 -19.8535 -19.8535 -19.8514 -19.8514 -19.8473 -19.8473 -19.8426 -19.8426 -19.8176 -19.8176 -19.8145 -19.8145 -19.6814 -19.6814 -19.6807 -19.6807 -1.3724 -1.3724 -1.3709 -1.3709 -1.3688 -1.3688 -1.3662 -1.3662 -1.3650 -1.3650 -1.3620 -1.3620 -1.3581 -1.3581 -1.3549 -1.3549 -1.3516 -1.3516 -1.3499 -1.3499 -1.3476 -1.3476 -1.3454 -1.3454 -0.9329 -0.9329 -0.9316 -0.9316 -0.9276 -0.9276 -0.9264 -0.9264 -0.9242 -0.9242 -0.9218 -0.9218 -0.9095 -0.9095 -0.9054 -0.9054 -0.8970 -0.8970 -0.8954 -0.8954 -0.8906 -0.8906 -0.8877 -0.8877 -0.8723 -0.8723 -0.8715 -0.8715 -0.8675 -0.8675 -0.8627 -0.8627 -0.8618 -0.8618 -0.8605 -0.8605 4.9756 4.9756 5.9469 5.9469 6.2264 6.2264 6.4596 6.4596 6.8677 6.8677 6.9221 6.9221 9.1277 9.1277 9.3806 9.3806 9.6150 9.6150 9.7330 9.7330 10.4626 10.4626 10.8194 10.8194 10.9171 10.9171 10.9525 10.9525 11.4206 11.4206 11.4371 11.4371 11.6827 11.6827 11.7222 11.7222 11.8371 11.8371 11.9135 11.9135 12.0340 12.0340 12.1152 12.1152 12.1447 12.1447 12.1928 12.1928 12.4051 12.4051 12.4226 12.4226 12.4533 12.4533 12.5475 12.5475 12.6578 12.6578 12.7638 12.7638 13.2651 13.2651 13.3213 13.3213 13.3921 13.3921 13.5037 13.5037 13.5471 13.5471 13.5826 13.5826 13.6899 13.6899 13.7540 13.7540 14.1505 14.1505 14.2407 14.2407 14.3914 14.3914 14.4612 14.4612 14.5082 14.5082 14.5544 14.5544 14.5915 14.5915 14.6477 14.6477 14.6708 14.6708 14.7857 14.7857 14.8605 14.8605 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0797 0.0797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21600 PWs) bands (ev): -44.1148 -44.1148 -44.0986 -44.0986 -44.0982 -44.0982 -44.0914 -44.0914 -44.0867 -44.0867 -44.0866 -44.0866 -43.7934 -43.7934 -43.7933 -43.7933 -43.6762 -43.6762 -43.6762 -43.6762 -20.8000 -20.8000 -20.7973 -20.7973 -20.7930 -20.7930 -20.7731 -20.7731 -20.7646 -20.7646 -20.7176 -20.7176 -20.6074 -20.6074 -20.6073 -20.6073 -20.4433 -20.4433 -20.4352 -20.4352 -20.1797 -20.1797 -20.1733 -20.1733 -20.1602 -20.1602 -20.1597 -20.1597 -20.1256 -20.1256 -20.1135 -20.1135 -20.1019 -20.1019 -20.0954 -20.0954 -20.0709 -20.0709 -20.0567 -20.0567 -20.0454 -20.0454 -20.0373 -20.0373 -19.9763 -19.9763 -19.9754 -19.9754 -19.8773 -19.8773 -19.8772 -19.8772 -19.7830 -19.7830 -19.7825 -19.7825 -19.4422 -19.4422 -19.4421 -19.4421 -1.3738 -1.3738 -1.3694 -1.3694 -1.3666 -1.3666 -1.3655 -1.3655 -1.3613 -1.3613 -1.3588 -1.3588 -1.3577 -1.3577 -1.3546 -1.3546 -1.3520 -1.3520 -1.3485 -1.3485 -1.3463 -1.3463 -1.3439 -1.3439 -0.9285 -0.9285 -0.9255 -0.9255 -0.9241 -0.9241 -0.9236 -0.9236 -0.9188 -0.9188 -0.9167 -0.9167 -0.9070 -0.9070 -0.9047 -0.9047 -0.8991 -0.8991 -0.8935 -0.8935 -0.8909 -0.8909 -0.8905 -0.8905 -0.8826 -0.8826 -0.8821 -0.8821 -0.8817 -0.8817 -0.8652 -0.8652 -0.8628 -0.8628 -0.8584 -0.8584 4.5565 4.5565 4.9388 4.9388 5.8084 5.8084 6.9182 6.9182 7.3936 7.3936 7.9839 7.9839 9.1427 9.1427 9.8188 9.8188 10.1227 10.1227 10.1821 10.1821 10.2567 10.2567 10.5238 10.5238 10.8684 10.8684 11.0578 11.0578 11.2223 11.2223 11.3355 11.3355 11.4276 11.4276 11.5203 11.5203 11.7313 11.7313 11.8749 11.8749 11.9025 11.9025 11.9684 11.9684 12.1074 12.1074 12.1718 12.1718 12.2601 12.2601 12.3299 12.3299 12.3624 12.3624 12.4216 12.4216 12.5725 12.5725 12.6176 12.6176 12.7439 12.7439 13.1882 13.1882 13.2366 13.2366 13.3092 13.3092 13.5531 13.5531 13.5664 13.5664 13.5981 13.5981 13.8664 13.8664 14.1907 14.1907 14.2099 14.2099 14.4534 14.4534 14.5255 14.5255 14.5544 14.5544 14.6006 14.6006 14.6592 14.6592 14.7990 14.7990 14.8316 14.8316 14.9792 14.9792 15.1509 15.1509 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 0.9997 0.9997 0.2720 0.2720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2876 ( 21580 PWs) bands (ev): -44.1126 -44.1126 -44.0975 -44.0975 -44.0971 -44.0971 -44.0936 -44.0936 -44.0878 -44.0878 -44.0877 -44.0877 -43.7823 -43.7823 -43.7822 -43.7822 -43.6875 -43.6875 -43.6875 -43.6875 -20.7976 -20.7976 -20.7953 -20.7953 -20.7854 -20.7854 -20.7758 -20.7758 -20.7687 -20.7687 -20.7244 -20.7244 -20.5694 -20.5694 -20.5688 -20.5688 -20.4434 -20.4434 -20.4362 -20.4362 -20.1836 -20.1836 -20.1704 -20.1704 -20.1635 -20.1635 -20.1549 -20.1549 -20.1186 -20.1186 -20.1099 -20.1099 -20.1083 -20.1083 -20.0874 -20.0874 -20.0711 -20.0711 -20.0675 -20.0675 -20.0456 -20.0456 -20.0397 -20.0397 -19.9491 -19.9491 -19.9481 -19.9481 -19.8691 -19.8691 -19.8678 -19.8678 -19.7925 -19.7925 -19.7915 -19.7915 -19.5119 -19.5119 -19.5118 -19.5118 -1.3727 -1.3727 -1.3700 -1.3700 -1.3675 -1.3675 -1.3665 -1.3665 -1.3614 -1.3614 -1.3595 -1.3595 -1.3588 -1.3588 -1.3549 -1.3549 -1.3520 -1.3520 -1.3502 -1.3502 -1.3456 -1.3456 -1.3447 -1.3447 -0.9316 -0.9316 -0.9299 -0.9299 -0.9270 -0.9270 -0.9229 -0.9229 -0.9205 -0.9205 -0.9156 -0.9156 -0.9059 -0.9059 -0.9005 -0.9005 -0.8991 -0.8991 -0.8958 -0.8958 -0.8947 -0.8947 -0.8908 -0.8908 -0.8819 -0.8819 -0.8784 -0.8784 -0.8746 -0.8746 -0.8625 -0.8625 -0.8616 -0.8616 -0.8586 -0.8586 4.7675 4.7675 5.1358 5.1358 5.9553 5.9553 6.9733 6.9733 7.1831 7.1831 7.3827 7.3827 8.9780 8.9780 9.5383 9.5383 9.9981 9.9981 10.0136 10.0136 10.4096 10.4096 10.7139 10.7139 10.8897 10.8897 11.3249 11.3249 11.3615 11.3615 11.4974 11.4974 11.5052 11.5052 11.5515 11.5515 11.7082 11.7082 11.9173 11.9173 11.9838 11.9838 11.9977 11.9977 12.0514 12.0514 12.2001 12.2001 12.2581 12.2581 12.3475 12.3475 12.3770 12.3770 12.7294 12.7294 12.7510 12.7510 12.7534 12.7534 12.7886 12.7886 13.1841 13.1841 13.2763 13.2763 13.3204 13.3204 13.4397 13.4397 13.6161 13.6161 13.6620 13.6620 13.7340 13.7340 14.1298 14.1298 14.2616 14.2616 14.2909 14.2909 14.3972 14.3972 14.5353 14.5353 14.6068 14.6068 14.6610 14.6610 14.7395 14.7395 14.8008 14.8008 14.8706 14.8706 14.9825 14.9825 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 0.5207 0.5207 0.1817 0.1817 0.1562 0.1562 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5752 ( 21574 PWs) bands (ev): -44.1067 -44.1067 -44.0995 -44.0995 -44.0944 -44.0944 -44.0942 -44.0942 -44.0907 -44.0907 -44.0907 -44.0907 -43.7532 -43.7532 -43.7532 -43.7532 -43.7170 -43.7170 -43.7170 -43.7170 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-0.8615 -0.8602 -0.8602 5.3784 5.3784 5.6915 5.6915 6.3140 6.3140 6.3190 6.3190 6.5387 6.5387 6.8435 6.8435 8.9466 8.9466 9.4230 9.4230 9.7879 9.7879 9.9543 9.9543 10.3866 10.3866 10.7492 10.7492 11.1575 11.1575 11.1800 11.1800 11.3607 11.3607 11.4521 11.4521 11.6030 11.6030 11.6738 11.6738 11.8909 11.8909 11.8983 11.8983 11.9488 11.9488 12.1110 12.1110 12.2634 12.2634 12.3282 12.3282 12.4484 12.4484 12.4546 12.4546 12.4825 12.4825 12.7617 12.7617 12.8958 12.8958 13.0517 13.0517 13.1268 13.1268 13.1377 13.1377 13.4348 13.4348 13.5127 13.5127 13.6360 13.6360 13.7151 13.7151 13.7661 13.7661 13.7985 13.7985 13.8473 13.8473 14.1471 14.1471 14.1994 14.1994 14.2315 14.2315 14.3356 14.3356 14.4247 14.4247 14.5255 14.5255 14.5526 14.5526 14.5725 14.5725 14.6548 14.6548 14.7467 14.7467 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 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 21608 PWs) bands (ev): -44.1148 -44.1148 -44.0985 -44.0985 -44.0983 -44.0983 -44.0914 -44.0914 -44.0867 -44.0867 -44.0866 -44.0866 -43.7934 -43.7934 -43.7933 -43.7933 -43.6762 -43.6762 -43.6762 -43.6762 -20.7997 -20.7997 -20.7977 -20.7977 -20.7930 -20.7930 -20.7730 -20.7730 -20.7648 -20.7648 -20.7176 -20.7176 -20.6075 -20.6075 -20.6072 -20.6072 -20.4432 -20.4432 -20.4353 -20.4353 -20.1798 -20.1798 -20.1731 -20.1731 -20.1601 -20.1601 -20.1599 -20.1599 -20.1259 -20.1259 -20.1137 -20.1137 -20.1023 -20.1023 -20.0940 -20.0940 -20.0711 -20.0711 -20.0568 -20.0568 -20.0458 -20.0458 -20.0371 -20.0371 -19.9767 -19.9767 -19.9750 -19.9750 -19.8783 -19.8783 -19.8761 -19.8761 -19.7830 -19.7830 -19.7825 -19.7825 -19.4423 -19.4423 -19.4421 -19.4421 -1.3746 -1.3746 -1.3695 -1.3695 -1.3658 -1.3658 -1.3650 -1.3650 -1.3623 -1.3623 -1.3589 -1.3589 -1.3578 -1.3578 -1.3528 -1.3528 -1.3506 -1.3506 -1.3493 -1.3493 -1.3483 -1.3483 -1.3436 -1.3436 -0.9294 -0.9294 -0.9256 -0.9256 -0.9239 -0.9239 -0.9224 -0.9224 -0.9194 -0.9194 -0.9167 -0.9167 -0.9074 -0.9074 -0.9036 -0.9036 -0.8998 -0.8998 -0.8935 -0.8935 -0.8908 -0.8908 -0.8900 -0.8900 -0.8830 -0.8830 -0.8822 -0.8822 -0.8818 -0.8818 -0.8657 -0.8657 -0.8619 -0.8619 -0.8588 -0.8588 4.4973 4.4973 5.1234 5.1234 5.6141 5.6141 6.9169 6.9169 7.5830 7.5830 7.8774 7.8774 9.4247 9.4247 9.5502 9.5502 9.8275 9.8275 10.2352 10.2352 10.3273 10.3273 10.6098 10.6098 11.0164 11.0164 11.0842 11.0842 11.1027 11.1027 11.1229 11.1229 11.5360 11.5360 11.6350 11.6350 11.6483 11.6483 11.8850 11.8850 11.9704 11.9704 12.0429 12.0429 12.0721 12.0721 12.1602 12.1602 12.2265 12.2265 12.3599 12.3599 12.3677 12.3677 12.4765 12.4765 12.6018 12.6018 12.6104 12.6104 12.6590 12.6590 13.1811 13.1811 13.1928 13.1928 13.3420 13.3420 13.5133 13.5133 13.6395 13.6395 13.6719 13.6720 13.8789 13.8789 14.0509 14.0509 14.0644 14.0644 14.4015 14.4015 14.5681 14.5681 14.6265 14.6265 14.6731 14.6731 14.8134 14.8134 14.8306 14.8306 14.8432 14.8432 15.0269 15.0269 15.0837 15.0837 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 0.9999 0.9999 0.9999 0.9999 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2876 ( 21571 PWs) bands (ev): -44.1126 -44.1126 -44.0974 -44.0974 -44.0972 -44.0972 -44.0936 -44.0936 -44.0878 -44.0878 -44.0878 -44.0878 -43.7823 -43.7823 -43.7822 -43.7822 -43.6875 -43.6875 -43.6875 -43.6875 -20.7975 -20.7975 -20.7955 -20.7955 -20.7854 -20.7854 -20.7757 -20.7757 -20.7689 -20.7689 -20.7244 -20.7244 -20.5693 -20.5693 -20.5689 -20.5689 -20.4434 -20.4434 -20.4362 -20.4362 -20.1836 -20.1836 -20.1704 -20.1704 -20.1636 -20.1636 -20.1549 -20.1549 -20.1185 -20.1185 -20.1103 -20.1103 -20.1084 -20.1084 -20.0863 -20.0863 -20.0717 -20.0717 -20.0675 -20.0675 -20.0459 -20.0459 -20.0395 -20.0395 -19.9493 -19.9493 -19.9479 -19.9479 -19.8696 -19.8696 -19.8673 -19.8673 -19.7926 -19.7926 -19.7915 -19.7915 -19.5119 -19.5119 -19.5118 -19.5118 -1.3734 -1.3734 -1.3701 -1.3701 -1.3673 -1.3673 -1.3657 -1.3657 -1.3626 -1.3626 -1.3599 -1.3599 -1.3571 -1.3571 -1.3537 -1.3537 -1.3524 -1.3524 -1.3505 -1.3505 -1.3476 -1.3476 -1.3437 -1.3437 -0.9314 -0.9314 -0.9301 -0.9301 -0.9277 -0.9277 -0.9229 -0.9229 -0.9204 -0.9204 -0.9148 -0.9148 -0.9047 -0.9047 -0.9011 -0.9011 -0.9003 -0.9003 -0.8956 -0.8956 -0.8943 -0.8943 -0.8910 -0.8910 -0.8816 -0.8816 -0.8792 -0.8792 -0.8739 -0.8739 -0.8623 -0.8623 -0.8618 -0.8618 -0.8588 -0.8588 4.7090 4.7090 5.3167 5.3167 5.7756 5.7756 6.9162 6.9162 7.3298 7.3298 7.3697 7.3697 9.2154 9.2154 9.3528 9.3528 9.8494 9.8494 9.9118 9.9118 10.5204 10.5204 10.6745 10.6745 11.1314 11.1314 11.1446 11.1446 11.1679 11.1679 11.5251 11.5251 11.6299 11.6299 11.6801 11.6801 11.8265 11.8265 11.8407 11.8407 11.8929 11.8929 11.9862 11.9862 12.1344 12.1344 12.1481 12.1481 12.1762 12.1762 12.4854 12.4854 12.5028 12.5028 12.5620 12.5620 12.7516 12.7516 12.7647 12.7647 12.7810 12.7810 13.1595 13.1595 13.2516 13.2516 13.3076 13.3076 13.4582 13.4582 13.5726 13.5726 13.5926 13.5926 13.9153 13.9153 14.0790 14.0790 14.2007 14.2007 14.3731 14.3731 14.3908 14.3908 14.4924 14.4924 14.5872 14.5872 14.7712 14.7712 14.7772 14.7772 14.8355 14.8355 14.9044 14.9044 14.9141 14.9141 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 0.1747 0.1747 0.0750 0.0750 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5752 ( 21585 PWs) bands (ev): -44.1067 -44.1067 -44.0995 -44.0995 -44.0944 -44.0944 -44.0943 -44.0943 -44.0907 -44.0907 -44.0907 -44.0907 -43.7532 -43.7532 -43.7532 -43.7532 -43.7170 -43.7170 -43.7170 -43.7170 -20.7912 -20.7912 -20.7889 -20.7889 -20.7828 -20.7828 -20.7787 -20.7787 -20.7660 -20.7660 -20.7427 -20.7427 -20.4963 -20.4963 -20.4941 -20.4941 -20.4533 -20.4533 -20.4482 -20.4482 -20.1875 -20.1875 -20.1832 -20.1832 -20.1419 -20.1419 -20.1383 -20.1383 -20.1250 -20.1250 -20.1110 -20.1110 -20.1061 -20.1061 -20.1009 -20.1009 -20.0672 -20.0672 -20.0584 -20.0584 -20.0500 -20.0500 -20.0489 -20.0489 -19.8531 -19.8531 -19.8515 -19.8515 -19.8460 -19.8460 -19.8441 -19.8441 -19.8168 -19.8168 -19.8151 -19.8151 -19.6811 -19.6811 -19.6808 -19.6808 -1.3712 -1.3712 -1.3705 -1.3705 -1.3683 -1.3683 -1.3673 -1.3673 -1.3647 -1.3647 -1.3633 -1.3633 -1.3565 -1.3565 -1.3539 -1.3539 -1.3518 -1.3518 -1.3503 -1.3503 -1.3497 -1.3497 -1.3460 -1.3460 -0.9319 -0.9319 -0.9315 -0.9315 -0.9290 -0.9290 -0.9273 -0.9273 -0.9239 -0.9239 -0.9219 -0.9219 -0.9059 -0.9059 -0.9028 -0.9028 -0.8985 -0.8985 -0.8951 -0.8951 -0.8942 -0.8942 -0.8886 -0.8886 -0.8711 -0.8711 -0.8697 -0.8697 -0.8681 -0.8681 -0.8637 -0.8637 -0.8617 -0.8617 -0.8608 -0.8608 5.3197 5.3197 5.8674 5.8674 6.1833 6.1833 6.2773 6.2773 6.6625 6.6625 6.7364 6.7364 9.1201 9.1201 9.5010 9.5010 9.7123 9.7123 9.8774 9.8774 10.2386 10.2386 10.6283 10.6283 11.0921 11.0921 11.2737 11.2737 11.4857 11.4857 11.5802 11.5802 11.6945 11.6945 11.7087 11.7087 11.7355 11.7355 11.9380 11.9380 11.9417 11.9417 12.0895 12.0895 12.2341 12.2341 12.2802 12.2802 12.4309 12.4309 12.5196 12.5196 12.5876 12.5876 12.7202 12.7202 12.8514 12.8514 12.9440 12.9440 13.1839 13.1839 13.2547 13.2547 13.3347 13.3347 13.4277 13.4277 13.5057 13.5057 13.6263 13.6263 13.7500 13.7500 13.9130 13.9130 14.0258 14.0258 14.1261 14.1261 14.3283 14.3283 14.3344 14.3344 14.4154 14.4154 14.4387 14.4387 14.4581 14.4581 14.4950 14.4950 14.5906 14.5906 14.6493 14.6493 14.7337 14.7338 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 0.6800 0.6800 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7305 ev ! total energy = -2180.33345315 Ry Harris-Foulkes estimate = -2180.33345316 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -918.53958939 Ry hartree contribution = 591.02658443 Ry xc contribution = -404.54445804 Ry ewald contribution = -1448.27466269 Ry smearing contrib. (-TS) = -0.00132747 Ry convergence has been achieved in 13 iterations Writing output data file Ti5Ga3.save init_run : 5.72s CPU 5.90s WALL ( 1 calls) electrons : 349.14s CPU 351.37s WALL ( 1 calls) Called by init_run: wfcinit : 5.39s CPU 5.51s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 318.20s CPU 320.07s WALL ( 13 calls) sum_band : 28.63s CPU 28.95s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 2.25s CPU 2.28s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.50s WALL ( 324 calls) cegterg : 310.03s CPU 311.84s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.42s WALL ( 156 calls) addusdens : 0.46s CPU 0.46s WALL ( 13 calls) Called by *egterg: h_psi : 156.87s CPU 158.47s WALL ( 1008 calls) s_psi : 16.65s CPU 16.57s WALL ( 1008 calls) g_psi : 0.30s CPU 0.28s WALL ( 840 calls) cdiaghg : 95.40s CPU 95.78s WALL ( 996 calls) cegterg:over : 17.86s CPU 17.88s WALL ( 840 calls) cegterg:upda : 13.50s CPU 13.48s WALL ( 840 calls) cegterg:last : 5.83s CPU 5.79s WALL ( 168 calls) cdiaghg:chol : 5.42s CPU 5.49s WALL ( 996 calls) cdiaghg:inve : 4.41s CPU 4.47s WALL ( 996 calls) cdiaghg:para : 8.50s CPU 8.59s WALL ( 1992 calls) Called by h_psi: h_psi:vloc : 118.17s CPU 119.72s WALL ( 1008 calls) h_psi:vnl : 37.97s CPU 38.04s WALL ( 1008 calls) add_vuspsi : 19.88s CPU 19.97s WALL ( 1008 calls) General routines calbec : 24.15s CPU 24.14s WALL ( 1164 calls) fft : 0.14s CPU 0.15s WALL ( 262 calls) fftw : 133.22s CPU 134.71s WALL ( 508848 calls) Parallel routines fft_scatter : 67.74s CPU 68.51s WALL ( 509110 calls) PWSCF : 6m 5.73s CPU 6m10.94s WALL This run was terminated on: 21:49:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=