Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:14: 5 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 67 67 18 2643 2643 366 Max 68 68 19 2648 2648 372 Sum 4879 4879 1303 190505 190505 26593 bravais-lattice index = 14 lattice parameter (alat) = 14.8551 a.u. unit-cell volume = 1968.9676 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 224.00 number of Kohn-Sham states= 268 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)= 14.855136 celldm(2)= 1.000000 celldm(3)= 0.693550 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 0.693550 ) 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 1.441856 ) 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 ) ( -0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( -0.3467752 ) 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 ) ( -0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( -0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( 0.3467752 ) 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 ) ( -0.3467752 ) 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 ) ( -0.3467752 ) 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 0.2883712), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5767425), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2883712), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5767425), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2883712), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5767425), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2883712), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5767425), 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: 190505 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.72 Mb ( 666, 268) NL pseudopotentials 3.11 Mb ( 333, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2648) G-vector shells 0.01 Mb ( 1254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.89 Mb ( 666, 1072) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 5.01 Mb ( 612, 2, 268) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 222.85894, renormalised to 224.00000 Starting wfc are 144 randomized atomic wfcs + 124 random wfc total cpu time spent up to now is 9.6 secs per-process dynamical memory: 92.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 6.6 total cpu time spent up to now is 105.9 secs total energy = -2521.63013065 Ry Harris-Foulkes estimate = -2522.84303275 Ry estimated scf accuracy < 1.54381915 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 5.8 total cpu time spent up to now is 155.8 secs total energy = -2519.21997549 Ry Harris-Foulkes estimate = -2525.19610364 Ry estimated scf accuracy < 31.36583309 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 6.8 total cpu time spent up to now is 203.4 secs total energy = -2522.01163214 Ry Harris-Foulkes estimate = -2522.81893595 Ry estimated scf accuracy < 5.17972926 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 5.6 total cpu time spent up to now is 232.4 secs total energy = -2522.43024249 Ry Harris-Foulkes estimate = -2522.52542265 Ry estimated scf accuracy < 0.50166215 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.6 total cpu time spent up to now is 260.3 secs total energy = -2522.44547048 Ry Harris-Foulkes estimate = -2522.46410355 Ry estimated scf accuracy < 0.08163066 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 6.0 total cpu time spent up to now is 292.6 secs total energy = -2522.45343127 Ry Harris-Foulkes estimate = -2522.45685708 Ry estimated scf accuracy < 0.01059490 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 7.2 total cpu time spent up to now is 329.7 secs total energy = -2522.45522518 Ry Harris-Foulkes estimate = -2522.45576580 Ry estimated scf accuracy < 0.00128952 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 5.6 total cpu time spent up to now is 361.5 secs total energy = -2522.45548638 Ry Harris-Foulkes estimate = -2522.45550227 Ry estimated scf accuracy < 0.00004951 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 5.1 total cpu time spent up to now is 394.5 secs total energy = -2522.45550017 Ry Harris-Foulkes estimate = -2522.45550342 Ry estimated scf accuracy < 0.00000807 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.1 total cpu time spent up to now is 420.8 secs total energy = -2522.45550123 Ry Harris-Foulkes estimate = -2522.45550146 Ry estimated scf accuracy < 0.00000101 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 4.3 total cpu time spent up to now is 448.9 secs total energy = -2522.45550139 Ry Harris-Foulkes estimate = -2522.45550142 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-11, avg # of iterations = 4.1 total cpu time spent up to now is 477.1 secs total energy = -2522.45550141 Ry Harris-Foulkes estimate = -2522.45550141 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 5.0 total cpu time spent up to now is 505.7 secs total energy = -2522.45550141 Ry Harris-Foulkes estimate = -2522.45550141 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.1 total cpu time spent up to now is 526.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23717 PWs) bands (ev): -43.7476 -43.7476 -43.7429 -43.7429 -43.7429 -43.7429 -43.7399 -43.7399 -43.7399 -43.7399 -43.7387 -43.7387 -43.5236 -43.5236 -43.5216 -43.5216 -43.4398 -43.4398 -43.4397 -43.4397 -20.4652 -20.4652 -20.4625 -20.4625 -20.4620 -20.4620 -20.4574 -20.4574 -20.4571 -20.4571 -20.4483 -20.4483 -20.3009 -20.3009 -20.2974 -20.2974 -20.1713 -20.1713 -20.1429 -20.1429 -19.8552 -19.8552 -19.8516 -19.8516 -19.8473 -19.8473 -19.8443 -19.8443 -19.8407 -19.8407 -19.8326 -19.8326 -19.7615 -19.7615 -19.7536 -19.7536 -19.7511 -19.7511 -19.7352 -19.7352 -19.7223 -19.7223 -19.7203 -19.7203 -19.6678 -19.6678 -19.6565 -19.6565 -19.5635 -19.5635 -19.5469 -19.5469 -19.5009 -19.5009 -19.4977 -19.4977 -19.2734 -19.2734 -19.2727 -19.2727 -1.9361 -1.9361 -1.8704 -1.8704 -1.8483 -1.8483 -1.8239 -1.8239 -1.4698 -1.4698 -1.4387 -1.4387 -1.3966 -1.3966 -1.3721 -1.3721 -1.3349 -1.3349 -1.3172 -1.3172 -1.3120 -1.3120 -1.3112 -1.3112 -1.3108 -1.3108 -1.3004 -1.3004 -1.2978 -1.2978 -1.2880 -1.2880 -1.2840 -1.2840 -1.2816 -1.2816 -1.2758 -1.2758 -1.2749 -1.2749 -1.2669 -1.2669 -1.2445 -1.2445 -0.8762 -0.8762 -0.8757 -0.8757 -0.8724 -0.8724 -0.8687 -0.8687 -0.8648 -0.8648 -0.8632 -0.8632 -0.8412 -0.8412 -0.8365 -0.8365 -0.8328 -0.8328 -0.8327 -0.8327 -0.8297 -0.8297 -0.8219 -0.8219 -0.8219 -0.8219 -0.8205 -0.8205 -0.8155 -0.8155 -0.8093 -0.8093 -0.8052 -0.8052 -0.8044 -0.8044 3.5214 3.5214 6.0421 6.0421 6.3117 6.3117 6.3118 6.3118 6.7904 6.7904 6.7915 6.7915 7.4311 7.4311 8.5016 8.5016 8.9691 8.9691 10.0441 10.0441 10.1027 10.1027 10.1049 10.1049 10.5011 10.5011 10.9450 10.9450 10.9676 10.9676 11.2021 11.2021 11.2094 11.2094 11.2912 11.2912 11.3236 11.3236 11.5760 11.5760 11.6020 11.6020 11.6592 11.6592 11.6864 11.6864 11.6944 11.6944 12.2115 12.2115 12.4627 12.4627 12.5831 12.5831 12.5832 12.5832 12.7404 12.7404 12.7413 12.7413 12.8356 12.8356 12.9232 12.9232 13.1262 13.1262 13.1315 13.1315 13.2046 13.2046 13.2157 13.2157 13.2875 13.2875 14.1910 14.1910 14.3537 14.3537 14.3563 14.3563 14.4736 14.4736 14.5037 14.5037 14.7215 14.7215 14.7290 14.7290 14.7811 14.7811 14.7818 14.7818 14.9328 14.9328 14.9342 14.9342 15.0481 15.0501 15.0508 15.0508 15.0599 15.0599 15.1544 15.1544 15.1691 15.1691 15.1726 15.6100 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 0.1240 0.1240 0.0877 0.0877 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 23795 PWs) bands (ev): -43.7467 -43.7467 -43.7427 -43.7427 -43.7426 -43.7426 -43.7402 -43.7402 -43.7402 -43.7402 -43.7395 -43.7395 -43.5156 -43.5156 -43.5139 -43.5139 -43.4477 -43.4477 -43.4477 -43.4477 -20.4649 -20.4649 -20.4623 -20.4623 -20.4603 -20.4603 -20.4578 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-0.8325 -0.8259 -0.8259 -0.8198 -0.8198 -0.8162 -0.8162 -0.8132 -0.8132 -0.8088 -0.8088 -0.8055 -0.8055 -0.8037 -0.8037 3.7302 3.7302 6.2033 6.2033 6.4470 6.4470 6.4472 6.4472 6.5369 6.5369 6.9073 6.9073 6.9077 6.9077 8.3236 8.3236 9.1901 9.1901 9.5716 9.5716 9.5747 9.5747 10.1481 10.1481 10.4471 10.4471 10.4541 10.4541 11.1699 11.1699 11.2075 11.2075 11.5141 11.5141 11.5497 11.5497 11.5703 11.5703 11.6079 11.6079 11.7100 11.7100 11.7130 11.7130 11.8777 11.8777 11.9209 11.9209 11.9252 11.9252 12.5855 12.5855 12.6630 12.6630 12.6641 12.6641 12.8284 12.8284 12.8295 12.8295 13.0548 13.0548 13.1264 13.1264 13.1280 13.1280 13.1358 13.1358 13.2581 13.2581 13.2688 13.2688 13.3436 13.3436 13.7459 13.7459 14.2536 14.2536 14.2654 14.2654 14.3820 14.3820 14.5637 14.5637 14.5639 14.5639 14.6316 14.6316 14.6502 14.6502 14.6608 14.6608 14.9199 14.9199 14.9314 14.9314 15.0414 15.0414 15.1416 15.1416 15.1447 15.1447 15.3144 15.3144 15.3219 15.3219 15.3234 15.3235 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 0.9642 0.9642 0.1226 0.1226 0.1105 0.1105 0.0653 0.0653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5767 ( 23724 PWs) bands (ev): -43.7444 -43.7444 -43.7419 -43.7419 -43.7419 -43.7419 -43.7416 -43.7416 -43.7410 -43.7410 -43.7410 -43.7410 -43.4948 -43.4948 -43.4937 -43.4937 -43.4688 -43.4688 -43.4684 -43.4684 -20.4623 -20.4623 -20.4614 -20.4614 -20.4597 -20.4597 -20.4593 -20.4593 -20.4575 -20.4575 -20.4536 -20.4536 -20.2218 -20.2218 -20.2121 -20.2121 -20.1835 -20.1835 -20.1657 -20.1657 -19.8588 -19.8588 -19.8552 -19.8552 -19.8506 -19.8506 -19.8484 -19.8484 -19.8306 -19.8306 -19.8278 -19.8278 -19.7523 -19.7523 -19.7491 -19.7491 -19.7452 -19.7452 -19.7371 -19.7371 -19.7328 -19.7328 -19.7275 -19.7275 -19.5688 -19.5688 -19.5610 -19.5610 -19.5448 -19.5448 -19.5376 -19.5376 -19.5180 -19.5180 -19.5170 -19.5170 -19.4441 -19.4441 -19.4411 -19.4411 -1.8657 -1.8657 -1.8497 -1.8497 -1.8352 -1.8352 -1.8280 -1.8280 -1.4253 -1.4253 -1.4208 -1.4208 -1.3878 -1.3878 -1.3792 -1.3792 -1.3744 -1.3744 -1.3709 -1.3709 -1.3178 -1.3178 -1.3172 -1.3172 -1.3105 -1.3105 -1.3081 -1.3081 -1.3008 -1.3008 -1.2982 -1.2982 -1.2799 -1.2799 -1.2784 -1.2784 -1.2765 -1.2765 -1.2758 -1.2758 -1.2758 -1.2758 -1.2694 -1.2694 -0.8744 -0.8744 -0.8728 -0.8728 -0.8679 -0.8679 -0.8662 -0.8662 -0.8654 -0.8654 -0.8640 -0.8640 -0.8405 -0.8405 -0.8380 -0.8380 -0.8368 -0.8368 -0.8363 -0.8363 -0.8359 -0.8359 -0.8329 -0.8329 -0.8135 -0.8135 -0.8094 -0.8094 -0.8091 -0.8091 -0.8089 -0.8089 -0.8068 -0.8068 -0.8041 -0.8041 4.3441 4.3441 5.3185 5.3185 6.6803 6.6803 6.7876 6.7876 6.7885 6.7885 7.0366 7.0366 7.0378 7.0378 7.4403 7.4403 9.1408 9.1408 9.1473 9.1473 9.5660 9.5660 9.5703 9.5703 9.8021 9.8021 10.6715 10.6715 11.1815 11.1815 11.2430 11.2430 11.2624 11.2624 11.3665 11.3665 11.3941 11.3941 12.1877 12.1877 12.2039 12.2039 12.2121 12.2121 12.2250 12.2250 12.2321 12.2321 12.4385 12.4385 12.4398 12.4398 12.7291 12.7291 12.7304 12.7304 12.8277 12.8277 12.8296 12.8296 13.2310 13.2310 13.2413 13.2413 13.2937 13.2937 13.2978 13.2978 13.3209 13.3209 13.3241 13.3241 13.3246 13.3246 13.3588 13.3588 14.1827 14.1827 14.2039 14.2039 14.4212 14.4212 14.4409 14.4409 14.4586 14.4586 14.7284 14.7284 14.7290 14.7290 14.7992 14.7992 14.8059 14.8059 14.9464 14.9464 14.9492 14.9492 15.1378 15.1378 15.1492 15.1492 15.1968 15.1968 15.2036 15.2036 15.2324 15.2324 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 23791 PWs) bands (ev): -43.7469 -43.7469 -43.7435 -43.7435 -43.7430 -43.7430 -43.7401 -43.7401 -43.7398 -43.7398 -43.7387 -43.7387 -43.5233 -43.5233 -43.5219 -43.5219 -43.4397 -43.4397 -43.4397 -43.4397 -20.4675 -20.4675 -20.4658 -20.4658 -20.4636 -20.4636 -20.4578 -20.4578 -20.4528 -20.4528 -20.4451 -20.4451 -20.3006 -20.3006 -20.2980 -20.2980 -20.1678 -20.1678 -20.1466 -20.1466 -19.8537 -19.8537 -19.8514 -19.8514 -19.8488 -19.8488 -19.8469 -19.8469 -19.8384 -19.8384 -19.8330 -19.8330 -19.7617 -19.7617 -19.7560 -19.7560 -19.7460 -19.7460 -19.7318 -19.7318 -19.7257 -19.7257 -19.7198 -19.7198 -19.6664 -19.6664 -19.6582 -19.6582 -19.5620 -19.5620 -19.5499 -19.5499 -19.5007 -19.5007 -19.4983 -19.4983 -19.2734 -19.2734 -19.2729 -19.2729 -1.9361 -1.9361 -1.8711 -1.8711 -1.8485 -1.8485 -1.8236 -1.8236 -1.4716 -1.4716 -1.4387 -1.4387 -1.3952 -1.3952 -1.3689 -1.3689 -1.3333 -1.3333 -1.3195 -1.3195 -1.3175 -1.3175 -1.3133 -1.3133 -1.3112 -1.3112 -1.2989 -1.2989 -1.2935 -1.2935 -1.2873 -1.2873 -1.2826 -1.2826 -1.2814 -1.2814 -1.2760 -1.2760 -1.2744 -1.2744 -1.2696 -1.2696 -1.2432 -1.2432 -0.8772 -0.8772 -0.8756 -0.8756 -0.8737 -0.8737 -0.8673 -0.8673 -0.8642 -0.8642 -0.8618 -0.8618 -0.8418 -0.8418 -0.8379 -0.8379 -0.8343 -0.8343 -0.8295 -0.8295 -0.8283 -0.8283 -0.8226 -0.8226 -0.8214 -0.8214 -0.8189 -0.8189 -0.8153 -0.8153 -0.8112 -0.8112 -0.8060 -0.8060 -0.8045 -0.8045 3.6949 3.6949 5.4167 5.4167 6.0904 6.0904 6.1286 6.1286 7.0594 7.0594 7.3639 7.3639 7.5394 7.5394 8.5118 8.5118 9.2325 9.2325 9.7333 9.7333 10.0519 10.0519 10.1897 10.1897 10.3711 10.3711 10.8575 10.8575 10.8984 10.8984 11.1701 11.1701 11.1898 11.1898 11.2059 11.2059 11.5034 11.5034 11.6467 11.6467 11.6775 11.6775 11.7902 11.7902 11.8692 11.8692 11.9741 11.9741 12.4474 12.4474 12.5021 12.5021 12.5489 12.5489 12.5595 12.5595 12.5745 12.5745 12.6226 12.6226 12.7268 12.7268 12.9077 12.9077 12.9560 12.9560 13.1501 13.1501 13.2133 13.2133 13.2322 13.2322 13.3768 13.3768 14.1448 14.1448 14.1887 14.1887 14.2100 14.2100 14.3632 14.3632 14.6149 14.6149 14.6214 14.6214 14.6804 14.6804 14.6863 14.6863 14.6944 14.6944 14.9248 14.9248 14.9455 14.9455 15.0371 15.0371 15.1001 15.1001 15.1621 15.1621 15.1879 15.1879 15.2544 15.2544 15.3178 15.3178 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2884 ( 23785 PWs) bands (ev): -43.7461 -43.7461 -43.7431 -43.7431 -43.7427 -43.7427 -43.7404 -43.7404 -43.7402 -43.7402 -43.7395 -43.7395 -43.5154 -43.5154 -43.5141 -43.5141 -43.4477 -43.4477 -43.4477 -43.4477 -20.4661 -20.4661 -20.4644 -20.4644 -20.4626 -20.4626 -20.4584 -20.4584 -20.4540 -20.4540 -20.4471 -20.4471 -20.2741 -20.2741 -20.2703 -20.2703 -20.1697 -20.1697 -20.1505 -20.1505 -19.8571 -19.8571 -19.8542 -19.8542 -19.8482 -19.8482 -19.8449 -19.8449 -19.8365 -19.8365 -19.8314 -19.8314 -19.7587 -19.7587 -19.7536 -19.7536 -19.7451 -19.7451 -19.7330 -19.7330 -19.7292 -19.7292 -19.7240 -19.7240 -19.6431 -19.6431 -19.6350 -19.6350 -19.5566 -19.5566 -19.5462 -19.5462 -19.5058 -19.5058 -19.5043 -19.5043 -19.3229 -19.3229 -19.3227 -19.3227 -1.9114 -1.9114 -1.8625 -1.8625 -1.8442 -1.8442 -1.8244 -1.8244 -1.4589 -1.4589 -1.4399 -1.4399 -1.3927 -1.3927 -1.3717 -1.3717 -1.3394 -1.3394 -1.3318 -1.3318 -1.3174 -1.3174 -1.3146 -1.3146 -1.3101 -1.3101 -1.3020 -1.3020 -1.2987 -1.2987 -1.2847 -1.2847 -1.2814 -1.2814 -1.2799 -1.2799 -1.2764 -1.2764 -1.2749 -1.2749 -1.2722 -1.2722 -1.2627 -1.2627 -0.8761 -0.8761 -0.8753 -0.8753 -0.8727 -0.8727 -0.8662 -0.8662 -0.8637 -0.8637 -0.8619 -0.8619 -0.8415 -0.8415 -0.8387 -0.8387 -0.8352 -0.8352 -0.8327 -0.8327 -0.8305 -0.8305 -0.8252 -0.8252 -0.8189 -0.8189 -0.8159 -0.8159 -0.8135 -0.8135 -0.8102 -0.8102 -0.8057 -0.8057 -0.8035 -0.8035 3.8997 3.8997 5.6020 5.6020 6.2374 6.2374 6.2829 6.2829 6.6459 6.6459 7.1582 7.1582 7.3745 7.3745 8.1005 8.1005 9.3310 9.3310 9.5302 9.5302 9.9011 9.9011 10.0551 10.0551 10.7408 10.7408 10.8122 10.8122 10.9743 10.9743 10.9826 10.9826 11.2681 11.2681 11.3795 11.3795 11.5771 11.5771 11.6015 11.6015 11.6529 11.6529 11.9047 11.9047 12.0196 12.0196 12.1184 12.1184 12.2504 12.2504 12.3982 12.3982 12.5906 12.5906 12.6760 12.6760 12.7586 12.7586 12.8143 12.8143 12.9096 12.9096 12.9719 12.9719 13.0984 13.0984 13.2023 13.2023 13.2582 13.2582 13.3614 13.3614 13.4549 13.4549 13.8651 13.8651 14.0877 14.0877 14.1571 14.1571 14.2609 14.2609 14.4515 14.4515 14.5139 14.5139 14.6246 14.6246 14.6650 14.6650 14.7384 14.7384 14.7830 14.7830 14.8885 14.8885 15.0664 15.0664 15.1952 15.1952 15.2346 15.2346 15.2616 15.2616 15.2840 15.2840 15.3391 15.3391 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 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0.9999 0.9999 0.5217 0.5217 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5767 ( 23797 PWs) bands (ev): -43.7440 -43.7440 -43.7422 -43.7422 -43.7420 -43.7420 -43.7415 -43.7415 -43.7411 -43.7411 -43.7410 -43.7410 -43.4946 -43.4946 -43.4938 -43.4938 -43.4688 -43.4688 -43.4684 -43.4684 -20.4630 -20.4630 -20.4615 -20.4615 -20.4603 -20.4603 -20.4592 -20.4592 -20.4568 -20.4568 -20.4523 -20.4523 -20.2204 -20.2204 -20.2129 -20.2129 -20.1819 -20.1819 -20.1683 -20.1683 -19.8595 -19.8595 -19.8579 -19.8579 -19.8468 -19.8468 -19.8449 -19.8449 -19.8324 -19.8324 -19.8299 -19.8299 -19.7522 -19.7522 -19.7488 -19.7488 -19.7430 -19.7430 -19.7379 -19.7379 -19.7335 -19.7335 -19.7301 -19.7301 -19.5679 -19.5679 -19.5622 -19.5622 -19.5423 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11.4806 11.5859 11.5859 11.8233 11.8233 11.9596 11.9596 12.1181 12.1181 12.1300 12.1300 12.1900 12.1900 12.4102 12.4102 12.4400 12.4400 12.7000 12.7000 12.8064 12.8064 12.8798 12.8798 12.9720 12.9720 13.0121 13.0121 13.1329 13.1329 13.1731 13.1731 13.2714 13.2714 13.3418 13.3418 13.5084 13.5084 13.6607 13.6607 13.6682 13.6682 14.0608 14.0608 14.0754 14.0754 14.2703 14.2703 14.4307 14.4307 14.4841 14.4841 14.5232 14.5232 14.6303 14.6303 14.7054 14.7054 14.7723 14.7723 14.8910 14.8910 14.9563 14.9563 15.0089 15.0089 15.0519 15.0519 15.1129 15.1129 15.1481 15.1481 15.2902 15.2902 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9984 0.9984 0.0796 0.0796 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23822 PWs) bands (ev): -43.7456 -43.7456 -43.7446 -43.7446 -43.7430 -43.7430 -43.7403 -43.7403 -43.7398 -43.7398 -43.7388 -43.7388 -43.5229 -43.5229 -43.5223 -43.5223 -43.4397 -43.4397 -43.4397 -43.4397 -20.4691 -20.4691 -20.4682 -20.4682 -20.4642 -20.4642 -20.4584 -20.4584 -20.4500 -20.4500 -20.4425 -20.4425 -20.3001 -20.3001 -20.2989 -20.2989 -20.1620 -20.1620 -20.1525 -20.1525 -19.8521 -19.8521 -19.8519 -19.8519 -19.8504 -19.8504 -19.8461 -19.8461 -19.8399 -19.8399 -19.8321 -19.8321 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8.5213 9.2370 9.2370 9.6343 9.6343 9.9292 9.9292 10.1117 10.1117 10.5609 10.5609 10.6545 10.6545 10.9786 10.9786 11.1817 11.1817 11.2432 11.2432 11.3128 11.3128 11.6272 11.6272 11.7118 11.7118 11.7399 11.7399 11.8001 11.8001 11.9780 11.9780 11.9886 11.9886 12.1873 12.1873 12.4590 12.4590 12.4607 12.4607 12.5188 12.5188 12.7130 12.7130 12.7456 12.7456 12.7776 12.7776 12.8714 12.8714 12.9987 12.9987 13.0818 13.0818 13.1788 13.1788 13.2930 13.2930 13.6177 13.6177 14.0016 14.0016 14.0634 14.0634 14.1294 14.1294 14.2836 14.2836 14.3563 14.3563 14.4470 14.4470 14.4758 14.4758 14.7007 14.7007 14.8217 14.8217 14.9477 14.9477 14.9946 14.9946 15.1052 15.1052 15.1645 15.1645 15.2025 15.2025 15.3692 15.3692 15.4008 15.4008 15.4638 15.4639 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7874 0.7874 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 23812 PWs) bands (ev): -43.7450 -43.7450 -43.7441 -43.7441 -43.7428 -43.7428 -43.7405 -43.7405 -43.7402 -43.7402 -43.7394 -43.7394 -43.5150 -43.5150 -43.5145 -43.5145 -43.4477 -43.4477 -43.4477 -43.4477 -20.4671 -20.4671 -20.4661 -20.4661 -20.4634 -20.4634 -20.4591 -20.4591 -20.4518 -20.4518 -20.4450 -20.4450 -20.2731 -20.2731 -20.2714 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-0.8114 -0.8114 -0.8070 -0.8070 -0.8028 -0.8028 4.1742 4.1742 5.0592 5.0592 6.1139 6.1139 6.1966 6.1966 6.7576 6.7576 7.3865 7.3865 7.5982 7.5982 7.8130 7.8130 9.5727 9.5727 9.6487 9.6487 10.0325 10.0325 10.0954 10.0954 10.4972 10.4972 10.7695 10.7695 10.9608 10.9608 11.2028 11.2028 11.3427 11.3427 11.5706 11.5706 11.6539 11.6539 11.7575 11.7575 11.7791 11.7791 11.8096 11.8096 11.9938 11.9938 12.0131 12.0131 12.0873 12.0873 12.2841 12.2841 12.5161 12.5161 12.5967 12.5967 12.6713 12.6713 12.8394 12.8394 12.9365 12.9365 12.9779 12.9779 13.1472 13.1472 13.2724 13.2724 13.2984 13.2984 13.4424 13.4424 13.6931 13.6931 13.7970 13.7970 13.8288 13.8288 13.9420 13.9420 14.3062 14.3062 14.3770 14.3770 14.4383 14.4383 14.5939 14.5939 14.6883 14.6883 14.7081 14.7081 14.7727 14.7727 14.8765 14.8765 14.9604 14.9604 15.1827 15.1827 15.2638 15.2638 15.2937 15.2937 15.3298 15.3298 15.4734 15.4735 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 0.9999 0.9999 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5767 ( 23818 PWs) bands (ev): -43.7432 -43.7432 -43.7428 -43.7428 -43.7421 -43.7421 -43.7413 -43.7413 -43.7412 -43.7412 -43.7411 -43.7411 -43.4944 -43.4944 -43.4940 -43.4940 -43.4687 -43.4687 -43.4685 -43.4685 -20.4635 -20.4635 -20.4618 -20.4618 -20.4608 -20.4608 -20.4592 -20.4592 -20.4561 -20.4561 -20.4513 -20.4513 -20.2181 -20.2181 -20.2146 -20.2146 -20.1787 -20.1787 -20.1724 -20.1724 -19.8601 -19.8601 -19.8595 -19.8595 -19.8426 -19.8426 -19.8406 -19.8406 -19.8353 -19.8353 -19.8334 -19.8334 -19.7523 -19.7523 -19.7473 -19.7473 -19.7411 -19.7411 -19.7386 -19.7386 -19.7350 -19.7350 -19.7328 -19.7328 -19.5666 -19.5666 -19.5637 -19.5637 -19.5391 -19.5391 -19.5371 -19.5371 -19.5194 -19.5194 -19.5190 -19.5190 -19.4428 -19.4428 -19.4418 -19.4418 -1.8661 -1.8661 -1.8505 -1.8505 -1.8351 -1.8351 -1.8276 -1.8276 -1.4268 -1.4268 -1.4246 -1.4246 -1.3859 -1.3859 -1.3777 -1.3777 -1.3769 -1.3769 -1.3748 -1.3748 -1.3164 -1.3164 -1.3144 -1.3144 -1.3096 -1.3096 -1.3057 -1.3057 -1.3005 -1.3005 -1.2935 -1.2935 -1.2810 -1.2810 -1.2772 -1.2772 -1.2762 -1.2762 -1.2757 -1.2757 -1.2751 -1.2751 -1.2749 -1.2749 -0.8724 -0.8724 -0.8713 -0.8713 -0.8698 -0.8698 -0.8671 -0.8671 -0.8648 -0.8648 -0.8637 -0.8637 -0.8414 -0.8414 -0.8405 -0.8405 -0.8379 -0.8379 -0.8358 -0.8358 -0.8332 -0.8332 -0.8303 -0.8303 -0.8121 -0.8121 -0.8111 -0.8111 -0.8098 -0.8098 -0.8086 -0.8086 -0.8063 -0.8063 -0.8028 -0.8028 4.7508 4.7508 5.6428 5.6428 5.6665 5.6665 6.5062 6.5062 6.5535 6.5535 6.6252 6.6252 7.2383 7.2383 7.3626 7.3626 9.2782 9.2782 9.5283 9.5283 10.3063 10.3063 10.4981 10.4981 10.7860 10.7860 10.8174 10.8174 10.9428 10.9428 10.9930 10.9930 11.1350 11.1350 11.4428 11.4428 11.6912 11.6912 11.7174 11.7174 11.7915 11.7915 11.8582 11.8582 11.9734 11.9734 12.0377 12.0377 12.3169 12.3169 12.3514 12.3514 12.7130 12.7130 12.7689 12.7689 12.8889 12.8889 12.9425 12.9425 13.0283 13.0283 13.1386 13.1386 13.2179 13.2179 13.3759 13.3759 13.4539 13.4539 13.6526 13.6526 13.6872 13.6872 13.8740 13.8740 14.0257 14.0257 14.0952 14.0952 14.1197 14.1197 14.1348 14.1348 14.4047 14.4047 14.5079 14.5079 14.5347 14.5347 14.6309 14.6309 14.6812 14.6812 14.8867 14.8867 14.9115 14.9115 14.9234 14.9234 14.9695 14.9695 15.0652 15.0652 15.2437 15.2437 15.2689 15.2689 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 0.9947 0.9947 0.0540 0.0540 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 23815 PWs) bands (ev): -43.7458 -43.7458 -43.7440 -43.7440 -43.7435 -43.7435 -43.7401 -43.7401 -43.7399 -43.7399 -43.7388 -43.7388 -43.5229 -43.5229 -43.5223 -43.5223 -43.4397 -43.4397 -43.4397 -43.4397 -20.4691 -20.4691 -20.4676 -20.4676 -20.4649 -20.4649 -20.4581 -20.4581 -20.4503 -20.4503 -20.4423 -20.4423 -20.3001 -20.3001 -20.2989 -20.2989 -20.1620 -20.1620 -20.1525 -20.1525 -19.8532 -19.8532 -19.8517 -19.8517 -19.8492 -19.8492 -19.8457 -19.8457 -19.8410 -19.8410 -19.8316 -19.8316 -19.7633 -19.7633 -19.7555 -19.7555 -19.7414 -19.7414 -19.7291 -19.7291 -19.7278 -19.7278 -19.7211 -19.7211 -19.6642 -19.6642 -19.6606 -19.6606 -19.5593 -19.5593 -19.5541 -19.5541 -19.5002 -19.5002 -19.4991 -19.4991 -19.2733 -19.2733 -19.2731 -19.2731 -1.9361 -1.9361 -1.8719 -1.8719 -1.8487 -1.8487 -1.8232 -1.8232 -1.4734 -1.4734 -1.4387 -1.4387 -1.3938 -1.3938 -1.3652 -1.3652 -1.3309 -1.3309 -1.3246 -1.3246 -1.3192 -1.3192 -1.3156 -1.3156 -1.3127 -1.3127 -1.2972 -1.2972 -1.2903 -1.2903 -1.2872 -1.2872 -1.2804 -1.2804 -1.2796 -1.2796 -1.2762 -1.2762 -1.2752 -1.2752 -1.2730 -1.2730 -1.2418 -1.2418 -0.8778 -0.8778 -0.8763 -0.8763 -0.8742 -0.8742 -0.8654 -0.8654 -0.8641 -0.8641 -0.8606 -0.8606 -0.8439 -0.8439 -0.8368 -0.8368 -0.8350 -0.8350 -0.8285 -0.8285 -0.8249 -0.8249 -0.8239 -0.8239 -0.8204 -0.8204 -0.8176 -0.8176 -0.8157 -0.8157 -0.8131 -0.8131 -0.8083 -0.8083 -0.8037 -0.8037 3.9597 3.9597 5.0658 5.0658 5.3920 5.3920 6.4792 6.4792 7.3430 7.3430 7.4765 7.4765 7.7393 7.7393 8.5208 8.5208 9.3824 9.3824 9.4493 9.4493 9.9995 9.9995 10.1411 10.1411 10.4967 10.4967 10.5327 10.5327 10.8936 10.8936 11.2446 11.2446 11.3808 11.3808 11.4619 11.4619 11.6267 11.6267 11.7128 11.7128 11.7305 11.7305 11.8622 11.8622 11.9028 11.9028 11.9476 11.9476 12.1711 12.1711 12.3837 12.3837 12.4930 12.4930 12.6188 12.6188 12.6985 12.6985 12.7653 12.7653 12.7743 12.7743 12.8947 12.8947 12.9302 12.9302 12.9722 12.9722 13.0972 13.0972 13.4284 13.4284 13.8095 13.8095 13.9470 13.9470 13.9596 13.9596 14.0533 14.0533 14.3460 14.3460 14.3466 14.3466 14.5147 14.5147 14.5635 14.5635 14.7266 14.7266 14.7878 14.7878 14.8975 14.8975 15.0827 15.0827 15.1309 15.1309 15.1735 15.1735 15.1967 15.1967 15.2101 15.2101 15.3344 15.3344 15.5000 15.5000 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 0.9999 0.9999 0.5451 0.5451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 23790 PWs) bands (ev): -43.7451 -43.7451 -43.7436 -43.7436 -43.7431 -43.7431 -43.7404 -43.7404 -43.7402 -43.7402 -43.7394 -43.7394 -43.5150 -43.5150 -43.5145 -43.5145 -43.4477 -43.4477 -43.4477 -43.4477 -20.4670 -20.4670 -20.4659 -20.4659 -20.4639 -20.4639 -20.4588 -20.4588 -20.4520 -20.4520 -20.4448 -20.4448 -20.2731 -20.2731 -20.2714 -20.2714 -20.1645 -20.1645 -20.1559 -20.1559 -19.8571 -19.8571 -19.8548 -19.8548 -19.8466 -19.8466 -19.8442 -19.8442 -19.8372 -19.8372 -19.8326 -19.8326 -19.7600 -19.7600 -19.7532 -19.7532 -19.7411 -19.7411 -19.7318 -19.7318 -19.7300 -19.7300 -19.7267 -19.7267 -19.6407 -19.6407 -19.6371 -19.6371 -19.5538 -19.5538 -19.5494 -19.5494 -19.5056 -19.5056 -19.5049 -19.5049 -19.3228 -19.3228 -19.3228 -19.3228 -1.9114 -1.9114 -1.8632 -1.8632 -1.8443 -1.8443 -1.8240 -1.8240 -1.4607 -1.4607 -1.4401 -1.4401 -1.3915 -1.3915 -1.3688 -1.3688 -1.3385 -1.3385 -1.3353 -1.3353 -1.3188 -1.3188 -1.3156 -1.3156 -1.3126 -1.3126 -1.2994 -1.2994 -1.2965 -1.2965 -1.2851 -1.2851 -1.2796 -1.2796 -1.2785 -1.2785 -1.2764 -1.2764 -1.2749 -1.2749 -1.2740 -1.2740 -1.2624 -1.2624 -0.8763 -0.8763 -0.8753 -0.8753 -0.8734 -0.8734 -0.8657 -0.8657 -0.8631 -0.8631 -0.8608 -0.8608 -0.8436 -0.8436 -0.8384 -0.8384 -0.8349 -0.8349 -0.8320 -0.8320 -0.8293 -0.8293 -0.8243 -0.8243 -0.8185 -0.8185 -0.8155 -0.8155 -0.8134 -0.8134 -0.8115 -0.8115 -0.8074 -0.8074 -0.8026 -0.8026 4.1563 4.1563 5.2622 5.2622 5.5793 5.5793 6.5270 6.5270 6.9409 6.9409 7.2755 7.2755 7.4904 7.4904 7.9325 7.9325 9.2455 9.2455 9.7299 9.7299 10.0573 10.0573 10.3101 10.3101 10.4951 10.4951 10.7117 10.7117 11.1008 11.1008 11.2449 11.2449 11.2727 11.2727 11.4778 11.4778 11.5152 11.5152 11.6909 11.6909 11.7862 11.7862 11.8749 11.8749 11.8877 11.8877 12.0787 12.0787 12.2476 12.2476 12.4193 12.4193 12.4213 12.4213 12.6045 12.6045 12.7413 12.7413 12.8649 12.8649 12.8759 12.8759 13.0340 13.0340 13.1149 13.1149 13.1888 13.1888 13.2092 13.2092 13.3674 13.3674 13.7439 13.7439 13.8520 13.8520 14.0470 14.0470 14.0612 14.0612 14.1230 14.1230 14.3417 14.3417 14.3560 14.3560 14.5501 14.5501 14.6569 14.6569 14.7786 14.7786 14.8533 14.8533 14.8838 14.8838 14.9771 14.9771 15.1932 15.1932 15.2345 15.2345 15.2998 15.2999 15.3520 15.3522 15.3666 15.3795 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 0.9920 0.9920 0.2459 0.2459 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5767 ( 23790 PWs) bands (ev): -43.7434 -43.7434 -43.7425 -43.7425 -43.7423 -43.7423 -43.7414 -43.7414 -43.7412 -43.7412 -43.7410 -43.7410 -43.4944 -43.4944 -43.4940 -43.4940 -43.4687 -43.4687 -43.4685 -43.4685 -20.4635 -20.4635 -20.4617 -20.4617 -20.4610 -20.4610 -20.4589 -20.4589 -20.4563 -20.4563 -20.4512 -20.4512 -20.2181 -20.2181 -20.2147 -20.2147 -20.1786 -20.1786 -20.1725 -20.1725 -19.8601 -19.8601 -19.8595 -19.8595 -19.8425 -19.8425 -19.8405 -19.8405 -19.8354 -19.8354 -19.8334 -19.8334 -19.7523 -19.7523 -19.7472 -19.7472 -19.7408 -19.7408 -19.7393 -19.7393 -19.7349 -19.7349 -19.7326 -19.7326 -19.5667 -19.5667 -19.5637 -19.5637 -19.5392 -19.5392 -19.5369 -19.5369 -19.5195 -19.5195 -19.5190 -19.5190 -19.4428 -19.4428 -19.4417 -19.4417 -1.8661 -1.8661 -1.8505 -1.8505 -1.8351 -1.8351 -1.8276 -1.8276 -1.4269 -1.4269 -1.4246 -1.4246 -1.3859 -1.3859 -1.3779 -1.3779 -1.3767 -1.3767 -1.3747 -1.3747 -1.3166 -1.3166 -1.3141 -1.3141 -1.3099 -1.3099 -1.3049 -1.3049 -1.3008 -1.3008 -1.2940 -1.2940 -1.2804 -1.2804 -1.2773 -1.2773 -1.2767 -1.2767 -1.2762 -1.2762 -1.2756 -1.2756 -1.2738 -1.2738 -0.8723 -0.8723 -0.8716 -0.8716 -0.8696 -0.8696 -0.8667 -0.8667 -0.8649 -0.8649 -0.8639 -0.8639 -0.8422 -0.8422 -0.8394 -0.8394 -0.8381 -0.8381 -0.8360 -0.8360 -0.8332 -0.8332 -0.8304 -0.8304 -0.8122 -0.8122 -0.8110 -0.8110 -0.8101 -0.8101 -0.8081 -0.8081 -0.8066 -0.8066 -0.8028 -0.8028 4.7363 4.7363 5.6563 5.6563 5.8245 5.8245 6.1043 6.1043 6.6290 6.6290 6.8097 6.8097 7.0973 7.0973 7.5216 7.5216 9.2554 9.2554 9.7788 9.7788 9.9343 9.9343 10.3152 10.3152 10.6318 10.6318 10.9431 10.9431 10.9885 10.9885 11.1812 11.1812 11.3446 11.3446 11.5461 11.5461 11.5754 11.5754 11.6918 11.6918 11.7861 11.7861 11.8802 11.8802 11.9342 11.9342 12.0733 12.0733 12.1395 12.1395 12.5399 12.5399 12.6416 12.6416 12.7414 12.7414 12.9132 12.9132 12.9930 12.9930 13.0941 13.0941 13.1169 13.1169 13.1792 13.1792 13.3795 13.3795 13.4333 13.4333 13.4660 13.4660 13.6794 13.6794 13.8962 13.8962 13.9766 13.9766 14.1744 14.1744 14.1897 14.1897 14.3137 14.3137 14.3578 14.3578 14.4490 14.4490 14.6368 14.6368 14.6493 14.6493 14.6841 14.6841 14.7235 14.7235 14.8139 14.8139 14.9520 14.9520 15.0383 15.0383 15.0570 15.0570 15.1088 15.1088 15.2356 15.2357 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 0.9996 0.9996 0.6008 0.6008 0.2200 0.2200 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0996 ev ! total energy = -2522.45550141 Ry Harris-Foulkes estimate = -2522.45550141 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1034.44124818 Ry hartree contribution = 683.10048636 Ry xc contribution = -491.89879414 Ry ewald contribution = -1679.21479691 Ry smearing contrib. (-TS) = -0.00114854 Ry convergence has been achieved in 14 iterations Writing output data file Ti5Ga4.save init_run : 7.45s CPU 7.61s WALL ( 1 calls) electrons : 514.60s CPU 517.41s WALL ( 1 calls) Called by init_run: wfcinit : 7.09s CPU 7.17s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 467.04s CPU 469.40s WALL ( 15 calls) sum_band : 44.68s CPU 45.11s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.11s WALL ( 15 calls) newd : 2.80s CPU 2.82s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.72s WALL ( 372 calls) cegterg : 455.36s CPU 457.64s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.17s WALL ( 180 calls) addusdens : 0.60s CPU 0.59s WALL ( 15 calls) Called by *egterg: h_psi : 227.28s CPU 229.30s WALL ( 1193 calls) s_psi : 23.55s CPU 23.60s WALL ( 1193 calls) g_psi : 0.46s CPU 0.41s WALL ( 1001 calls) cdiaghg : 144.20s CPU 144.48s WALL ( 1169 calls) cegterg:over : 25.60s CPU 25.56s WALL ( 1001 calls) cegterg:upda : 19.70s CPU 19.67s WALL ( 1001 calls) cegterg:last : 8.57s CPU 8.56s WALL ( 192 calls) cdiaghg:chol : 7.68s CPU 7.78s WALL ( 1169 calls) cdiaghg:inve : 6.72s CPU 6.69s WALL ( 1169 calls) cdiaghg:para : 12.51s CPU 12.63s WALL ( 2338 calls) Called by h_psi: h_psi:vloc : 170.10s CPU 172.15s WALL ( 1193 calls) h_psi:vnl : 56.11s CPU 56.06s WALL ( 1193 calls) add_vuspsi : 29.06s CPU 29.07s WALL ( 1193 calls) General routines calbec : 36.44s CPU 36.41s WALL ( 1373 calls) fft : 0.22s CPU 0.20s WALL ( 287 calls) fftw : 193.43s CPU 196.01s WALL ( 638028 calls) Parallel routines fft_scatter : 104.21s CPU 105.73s WALL ( 638315 calls) PWSCF : 8m56.53s CPU 9m 6.15s WALL This run was terminated on: 21:23:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=