Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:29: 8 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 53 35 9 1839 989 143 Max 54 36 10 1844 1002 148 Sum 3853 2563 703 132555 71689 10469 bravais-lattice index = 14 lattice parameter (alat) = 14.5150 a.u. unit-cell volume = 1820.5248 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.514985 celldm(2)= 1.000000 celldm(3)= 0.687410 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 0.687410 ) 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 1.454735 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ta 13.00 180.94790 Ta( 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 ) ( -0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( -0.3437052 ) 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 ) ( -0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( -0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( 0.3437052 ) 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 ) ( -0.3437052 ) 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 ) ( -0.3437052 ) 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 0.2909470), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5818939), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2909470), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5818939), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2909470), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5818939), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2909470), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5818939), 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: 132555 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 71689 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 258, 250) NL pseudopotentials 1.07 Mb ( 129, 544) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1844) G-vector shells 0.01 Mb ( 907) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.94 Mb ( 258, 1000) Each subspace H/S matrix 0.42 Mb ( 166, 166) Each matrix 4.15 Mb ( 544, 2, 250) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 207.97546, renormalised to 208.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 1.5 total cpu time spent up to now is 35.0 secs total energy = -2431.75533757 Ry Harris-Foulkes estimate = -2432.57025414 Ry estimated scf accuracy < 1.12462663 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 5.1 total cpu time spent up to now is 63.0 secs total energy = -2429.92786511 Ry Harris-Foulkes estimate = -2434.39875298 Ry estimated scf accuracy < 22.93351439 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 5.3 total cpu time spent up to now is 87.4 secs total energy = -2432.20714617 Ry Harris-Foulkes estimate = -2432.36990525 Ry estimated scf accuracy < 0.92828190 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.9 total cpu time spent up to now is 100.4 secs total energy = -2432.27784838 Ry Harris-Foulkes estimate = -2432.28619613 Ry estimated scf accuracy < 0.01906626 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-06, avg # of iterations = 7.2 total cpu time spent up to now is 127.9 secs total energy = -2432.28341289 Ry Harris-Foulkes estimate = -2432.28511495 Ry estimated scf accuracy < 0.00435127 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.09E-06, avg # of iterations = 4.8 total cpu time spent up to now is 146.7 secs total energy = -2432.28413851 Ry Harris-Foulkes estimate = -2432.28423987 Ry estimated scf accuracy < 0.00019248 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.25E-08, avg # of iterations = 4.4 total cpu time spent up to now is 164.8 secs total energy = -2432.28418358 Ry Harris-Foulkes estimate = -2432.28418852 Ry estimated scf accuracy < 0.00001228 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 3.1 total cpu time spent up to now is 182.2 secs total energy = -2432.28418619 Ry Harris-Foulkes estimate = -2432.28418741 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.8 total cpu time spent up to now is 199.1 secs total energy = -2432.28418679 Ry Harris-Foulkes estimate = -2432.28418691 Ry estimated scf accuracy < 0.00000038 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 2.2 total cpu time spent up to now is 213.9 secs total energy = -2432.28418685 Ry Harris-Foulkes estimate = -2432.28418685 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.2 total cpu time spent up to now is 229.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8973 PWs) bands (ev): -50.9688 -50.9688 -50.9466 -50.9466 -50.9466 -50.9466 -50.9433 -50.9433 -50.9340 -50.9340 -50.9340 -50.9340 -50.5594 -50.5594 -50.5594 -50.5594 -50.4279 -50.4279 -50.4278 -50.4278 -23.8559 -23.8559 -23.8543 -23.8543 -23.8302 -23.8302 -23.8144 -23.8144 -23.8110 -23.8110 -23.7427 -23.7427 -23.5677 -23.5677 -23.5674 -23.5674 -23.3089 -23.3089 -23.3028 -23.3028 -15.3244 -15.3244 -15.3215 -15.3215 -15.2975 -15.2975 -15.2123 -15.2123 -15.2108 -15.2108 -15.1926 -15.1926 -15.1917 -15.1917 -15.1459 -15.1459 -15.1318 -15.1318 -15.1278 -15.1278 -15.0580 -15.0580 -14.9910 -14.9910 -14.9678 -14.9678 -14.9103 -14.9103 -14.8783 -14.8783 -14.8292 -14.8292 -14.6758 -14.6758 -14.6745 -14.6745 -14.1319 -14.1319 -14.1310 -14.1310 2.3058 2.3058 2.3100 2.3100 2.3160 2.3160 2.3304 2.3304 2.3413 2.3413 2.3430 2.3430 2.3441 2.3441 2.3453 2.3453 2.3461 2.3461 2.3473 2.3473 2.3577 2.3577 2.3616 2.3616 2.7469 2.7469 2.7481 2.7481 2.7572 2.7572 2.7576 2.7576 2.7688 2.7688 2.7739 2.7739 2.7803 2.7803 2.7884 2.7884 2.7911 2.7911 2.7959 2.7959 2.8100 2.8100 2.8106 2.8106 2.8125 2.8125 2.8181 2.8181 2.8197 2.8197 2.8229 2.8229 2.8313 2.8313 2.8393 2.8393 6.6121 6.6121 9.3854 9.3854 9.4338 9.4338 9.9508 9.9508 9.9955 9.9955 10.5983 10.5983 10.9686 10.9686 12.3519 12.3519 12.4105 12.4105 12.5225 12.5225 12.5928 12.5928 13.0595 13.0595 13.2095 13.2095 14.0919 14.0919 14.1913 14.1913 14.2503 14.2503 14.4787 14.4787 14.4929 14.4929 14.6843 14.6843 14.6937 14.6937 14.8056 14.8056 14.8968 14.8968 15.0454 15.0454 15.1195 15.1195 15.1548 15.1548 15.1952 15.1952 15.2682 15.2682 15.5207 15.5207 15.5852 15.5852 15.8140 15.8140 15.8726 15.8726 16.5452 16.5452 16.5900 16.5900 16.7555 16.7555 16.7619 16.7619 16.8143 16.8143 17.1023 17.1023 17.6184 17.6184 17.9483 17.9483 18.0854 18.0854 18.3543 18.3543 18.8922 18.8922 19.1766 19.1766 19.2293 19.2293 19.2373 19.2373 19.6880 19.6880 19.6969 19.6969 19.7860 19.7860 19.9056 19.9056 19.9395 19.9395 20.7974 20.7974 20.9058 20.9058 20.9400 20.9400 20.9549 20.9549 21.1771 21.1772 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 0.9652 0.9652 0.9453 0.9453 0.2694 0.2694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2909 ( 9033 PWs) bands (ev): -50.9664 -50.9664 -50.9458 -50.9458 -50.9454 -50.9454 -50.9454 -50.9454 -50.9353 -50.9353 -50.9353 -50.9353 -50.5470 -50.5470 -50.5470 -50.5470 -50.4406 -50.4406 -50.4406 -50.4406 -23.8523 -23.8523 -23.8505 -23.8505 -23.8221 -23.8221 -23.8187 -23.8187 -23.8154 -23.8154 -23.7511 -23.7511 -23.5403 -23.5403 -23.5392 -23.5392 -23.3307 -23.3307 -23.3250 -23.3250 -15.2938 -15.2938 -15.2734 -15.2734 -15.2567 -15.2567 -15.2076 -15.2076 -15.1939 -15.1939 -15.1925 -15.1925 -15.1686 -15.1686 -15.1435 -15.1435 -15.1261 -15.1261 -15.0901 -15.0901 -15.0345 -15.0345 -14.9836 -14.9836 -14.9705 -14.9705 -14.9365 -14.9365 -14.8672 -14.8672 -14.8216 -14.8216 -14.7016 -14.7016 -14.6935 -14.6935 -14.2602 -14.2602 -14.2601 -14.2601 2.3069 2.3069 2.3138 2.3138 2.3189 2.3189 2.3260 2.3260 2.3394 2.3394 2.3416 2.3416 2.3422 2.3422 2.3430 2.3430 2.3474 2.3474 2.3489 2.3489 2.3571 2.3571 2.3588 2.3588 2.7488 2.7488 2.7502 2.7502 2.7520 2.7520 2.7622 2.7622 2.7679 2.7679 2.7718 2.7718 2.7857 2.7857 2.7879 2.7879 2.7911 2.7911 2.7977 2.7977 2.8022 2.8022 2.8055 2.8055 2.8063 2.8063 2.8189 2.8189 2.8200 2.8200 2.8286 2.8286 2.8349 2.8349 2.8377 2.8377 6.8825 6.8825 9.5117 9.5117 9.5641 9.5641 9.9037 9.9037 10.0793 10.0793 10.1194 10.1194 11.3409 11.3409 12.1750 12.1750 12.3070 12.3070 12.6588 12.6588 12.9509 12.9509 13.0367 13.0367 13.1362 13.1362 14.1864 14.1864 14.2220 14.2220 14.3532 14.3532 14.3998 14.3998 14.5528 14.5528 14.5610 14.5610 14.6189 14.6189 14.7925 14.7925 14.8646 14.8646 14.8942 14.8942 14.9284 14.9284 15.0678 15.0678 15.3807 15.3807 15.3972 15.3972 15.5891 15.5891 15.7184 15.7184 15.7199 15.7199 15.7734 15.7734 16.6896 16.6896 16.6965 16.6965 16.8054 16.8054 16.8430 16.8430 16.9315 16.9315 17.1143 17.1143 17.1972 17.1972 18.2306 18.2306 18.3722 18.3722 18.7380 18.7380 18.8529 18.8529 19.0729 19.0729 19.1303 19.1303 19.1463 19.1463 19.6197 19.6197 19.7731 19.7731 19.7903 19.7903 19.8225 19.8225 20.1074 20.1074 20.1661 20.1661 20.4537 20.4537 20.6756 20.6756 20.7559 20.7559 20.8733 20.8734 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 0.9997 0.9997 0.9995 0.9995 0.4154 0.4154 0.0427 0.0427 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 k = 0.0000 0.0000 0.5819 ( 8973 PWs) bands (ev): -50.9600 -50.9600 -50.9521 -50.9521 -50.9422 -50.9422 -50.9422 -50.9422 -50.9384 -50.9384 -50.9384 -50.9384 -50.5144 -50.5144 -50.5143 -50.5143 -50.4737 -50.4737 -50.4736 -50.4736 -23.8420 -23.8420 -23.8396 -23.8396 -23.8292 -23.8292 -23.8262 -23.8262 -23.8003 -23.8003 -23.7731 -23.7731 -23.4704 -23.4704 -23.4677 -23.4677 -23.3905 -23.3905 -23.3862 -23.3862 -15.2848 -15.2848 -15.2757 -15.2757 -15.2326 -15.2326 -15.2008 -15.2008 -15.1915 -15.1915 -15.1669 -15.1669 -15.0802 -15.0802 -15.0379 -15.0379 -15.0123 -15.0123 -15.0019 -15.0019 -14.9944 -14.9944 -14.9761 -14.9761 -14.9339 -14.9339 -14.9154 -14.9154 -14.8264 -14.8264 -14.7947 -14.7947 -14.7613 -14.7613 -14.7434 -14.7434 -14.5787 -14.5787 -14.5751 -14.5751 2.3106 2.3106 2.3178 2.3178 2.3229 2.3229 2.3272 2.3272 2.3329 2.3329 2.3368 2.3368 2.3400 2.3400 2.3407 2.3407 2.3504 2.3504 2.3506 2.3506 2.3534 2.3534 2.3546 2.3546 2.7533 2.7533 2.7546 2.7546 2.7575 2.7575 2.7591 2.7591 2.7694 2.7694 2.7748 2.7748 2.7762 2.7762 2.7805 2.7805 2.7839 2.7839 2.7904 2.7904 2.8019 2.8019 2.8036 2.8036 2.8146 2.8146 2.8193 2.8193 2.8274 2.8274 2.8314 2.8314 2.8341 2.8341 2.8342 2.8342 7.6370 7.6370 8.7247 8.7247 9.8533 9.8533 9.9062 9.9062 10.1750 10.1750 10.2123 10.2123 11.9320 11.9320 12.1162 12.1162 12.2409 12.2409 12.5006 12.5006 12.6317 12.6317 13.2390 13.2390 13.4962 13.4962 13.6523 13.6523 13.9596 13.9596 14.2330 14.2330 14.6816 14.6816 14.7081 14.7081 14.7212 14.7212 14.7311 14.7311 14.7897 14.7897 14.8004 14.8004 15.0449 15.0449 15.0816 15.0816 15.0893 15.0893 15.1989 15.1989 15.4406 15.4406 15.5627 15.5627 15.6053 15.6053 15.6322 15.6322 16.4722 16.4722 16.5831 16.5831 16.9365 16.9365 16.9953 16.9953 17.0196 17.0196 17.0671 17.0671 17.2693 17.2693 17.3390 17.3390 18.5003 18.5003 18.5700 18.5700 18.7365 18.7365 18.9326 18.9326 19.1042 19.1042 19.1266 19.1266 19.2169 19.2169 19.3347 19.3347 19.3967 19.3967 19.4514 19.4514 19.5936 19.5936 19.6861 19.6861 19.7399 19.7399 19.9143 19.9143 19.9457 19.9457 20.2529 20.2529 20.6526 20.6526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8979 PWs) bands (ev): -50.9687 -50.9687 -50.9467 -50.9467 -50.9466 -50.9466 -50.9433 -50.9433 -50.9341 -50.9341 -50.9340 -50.9340 -50.5595 -50.5595 -50.5594 -50.5594 -50.4279 -50.4279 -50.4278 -50.4278 -23.8560 -23.8560 -23.8547 -23.8547 -23.8302 -23.8302 -23.8146 -23.8146 -23.8114 -23.8114 -23.7414 -23.7414 -23.5677 -23.5677 -23.5674 -23.5674 -23.3083 -23.3083 -23.3037 -23.3037 -15.3243 -15.3243 -15.3195 -15.3195 -15.3023 -15.3023 -15.2172 -15.2172 -15.2131 -15.2131 -15.2070 -15.2070 -15.1819 -15.1819 -15.1629 -15.1629 -15.1291 -15.1291 -15.1129 -15.1129 -15.0261 -15.0261 -14.9822 -14.9822 -14.9690 -14.9690 -14.9255 -14.9255 -14.8677 -14.8677 -14.8489 -14.8489 -14.6765 -14.6765 -14.6752 -14.6752 -14.1318 -14.1318 -14.1314 -14.1314 2.3092 2.3092 2.3179 2.3179 2.3209 2.3209 2.3257 2.3257 2.3334 2.3334 2.3385 2.3385 2.3413 2.3413 2.3452 2.3452 2.3476 2.3476 2.3497 2.3497 2.3565 2.3565 2.3634 2.3634 2.7499 2.7499 2.7516 2.7516 2.7578 2.7578 2.7612 2.7612 2.7708 2.7708 2.7725 2.7725 2.7812 2.7812 2.7908 2.7908 2.7913 2.7913 2.7979 2.7979 2.8017 2.8017 2.8063 2.8063 2.8106 2.8106 2.8124 2.8124 2.8189 2.8189 2.8265 2.8265 2.8326 2.8326 2.8386 2.8386 6.8842 6.8842 8.7481 8.7481 9.2058 9.2058 9.7279 9.7279 10.0543 10.0543 10.7815 10.7815 11.3347 11.3347 12.2528 12.2528 12.5238 12.5238 12.6472 12.6472 12.9338 12.9338 13.4047 13.4047 13.5242 13.5242 13.6064 13.6064 14.0969 14.0969 14.1774 14.1774 14.2572 14.2572 14.5373 14.5373 14.6222 14.6222 14.6279 14.6279 14.7217 14.7217 14.8455 14.8455 15.1105 15.1105 15.2021 15.2021 15.3836 15.3836 15.4771 15.4771 15.5054 15.5054 15.5241 15.5241 15.5567 15.5567 15.6156 15.6156 16.0381 16.0381 16.1394 16.1394 16.5621 16.5621 16.6716 16.6716 16.7872 16.7872 16.7949 16.7949 17.1099 17.1099 17.8845 17.8845 17.9887 17.9887 18.1388 18.1388 18.2837 18.2837 18.8055 18.8055 18.9762 18.9762 19.1052 19.1052 19.2007 19.2007 19.2445 19.2445 19.3544 19.3544 19.8495 19.8495 20.0005 20.0005 20.3019 20.3019 20.6476 20.6476 20.6903 20.6903 20.7721 20.7721 20.9202 20.9203 21.0714 21.0714 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 0.9999 0.9999 0.7301 0.7301 0.6052 0.6052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2909 ( 8980 PWs) bands (ev): -50.9663 -50.9663 -50.9457 -50.9457 -50.9455 -50.9455 -50.9454 -50.9454 -50.9352 -50.9352 -50.9352 -50.9352 -50.5470 -50.5470 -50.5470 -50.5470 -50.4406 -50.4406 -50.4405 -50.4405 -23.8522 -23.8522 -23.8506 -23.8506 -23.8218 -23.8218 -23.8188 -23.8188 -23.8157 -23.8157 -23.7499 -23.7499 -23.5400 -23.5400 -23.5390 -23.5390 -23.3300 -23.3300 -23.3259 -23.3259 -15.2973 -15.2973 -15.2725 -15.2725 -15.2517 -15.2517 -15.2064 -15.2064 -15.2027 -15.2027 -15.1957 -15.1957 -15.1711 -15.1711 -15.1450 -15.1450 -15.1183 -15.1183 -15.0947 -15.0947 -15.0130 -15.0130 -14.9825 -14.9825 -14.9639 -14.9639 -14.9440 -14.9440 -14.8611 -14.8611 -14.8381 -14.8381 -14.7010 -14.7010 -14.6945 -14.6945 -14.2605 -14.2605 -14.2597 -14.2597 2.3104 2.3104 2.3193 2.3193 2.3233 2.3233 2.3241 2.3241 2.3334 2.3334 2.3367 2.3367 2.3391 2.3391 2.3441 2.3441 2.3473 2.3473 2.3505 2.3505 2.3559 2.3559 2.3608 2.3608 2.7505 2.7505 2.7536 2.7536 2.7554 2.7554 2.7651 2.7651 2.7676 2.7676 2.7709 2.7709 2.7843 2.7843 2.7869 2.7869 2.7925 2.7925 2.7949 2.7949 2.8001 2.8001 2.8039 2.8039 2.8066 2.8066 2.8153 2.8153 2.8220 2.8220 2.8304 2.8304 2.8338 2.8338 2.8369 2.8369 7.1480 7.1480 8.9435 8.9435 9.3229 9.3229 9.8785 9.8785 9.9963 9.9963 10.3002 10.3002 11.5398 11.5398 12.1197 12.1197 12.2166 12.2166 12.7201 12.7201 13.0829 13.0829 13.4086 13.4086 13.5482 13.5482 13.8340 13.8340 14.0041 14.0041 14.0978 14.0978 14.4862 14.4862 14.5722 14.5722 14.6817 14.6817 14.7376 14.7376 14.7806 14.7806 14.8772 14.8772 14.9814 14.9814 15.1199 15.1199 15.2641 15.2641 15.3744 15.3744 15.6133 15.6133 15.6191 15.6191 15.7462 15.7462 15.8172 15.8172 15.8656 15.8656 16.3760 16.3760 16.5783 16.5783 16.7374 16.7374 16.8162 16.8162 16.9148 16.9148 17.1744 17.1744 17.4962 17.4962 17.9416 17.9416 18.1899 18.1899 18.6114 18.6114 18.7302 18.7302 18.7990 18.7990 19.0047 19.0047 19.2382 19.2382 19.4541 19.4541 19.5109 19.5109 19.6607 19.6607 19.7603 19.7603 19.9787 19.9787 20.0797 20.0797 20.5939 20.5939 20.7079 20.7079 20.8615 20.8615 20.9070 20.9070 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 0.9906 0.9906 0.2422 0.2422 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 k = 0.0000 0.2887 0.5819 ( 8953 PWs) bands (ev): -50.9599 -50.9599 -50.9520 -50.9520 -50.9423 -50.9423 -50.9422 -50.9422 -50.9384 -50.9384 -50.9383 -50.9383 -50.5143 -50.5143 -50.5143 -50.5143 -50.4737 -50.4737 -50.4736 -50.4736 -23.8421 -23.8421 -23.8399 -23.8399 -23.8293 -23.8293 -23.8266 -23.8266 -23.7997 -23.7997 -23.7722 -23.7722 -23.4701 -23.4701 -23.4681 -23.4681 -23.3900 -23.3900 -23.3868 -23.3868 -15.2874 -15.2874 -15.2760 -15.2760 -15.2311 -15.2311 -15.2022 -15.2022 -15.1840 -15.1840 -15.1571 -15.1571 -15.0861 -15.0861 -15.0453 -15.0453 -15.0178 -15.0178 -15.0132 -15.0132 -14.9878 -14.9878 -14.9802 -14.9802 -14.9261 -14.9261 -14.9067 -14.9067 -14.8221 -14.8221 -14.8032 -14.8032 -14.7590 -14.7590 -14.7461 -14.7461 -14.5778 -14.5778 -14.5744 -14.5744 2.3129 2.3129 2.3175 2.3175 2.3254 2.3254 2.3290 2.3290 2.3318 2.3318 2.3349 2.3349 2.3381 2.3381 2.3407 2.3407 2.3479 2.3479 2.3510 2.3510 2.3535 2.3535 2.3550 2.3550 2.7533 2.7533 2.7570 2.7570 2.7589 2.7589 2.7624 2.7624 2.7694 2.7694 2.7727 2.7727 2.7740 2.7740 2.7789 2.7789 2.7871 2.7871 2.7897 2.7897 2.7984 2.7984 2.8022 2.8022 2.8177 2.8177 2.8201 2.8201 2.8271 2.8271 2.8309 2.8309 2.8333 2.8333 2.8348 2.8348 7.8817 7.8817 8.9178 8.9178 9.4534 9.4534 9.7318 9.7318 10.0200 10.0200 10.0524 10.0524 11.7112 11.7112 11.9183 11.9183 12.1772 12.1772 12.3683 12.3683 13.3415 13.3415 13.4107 13.4107 13.4454 13.4454 13.8386 13.8386 14.2583 14.2583 14.3229 14.3229 14.5402 14.5402 14.5591 14.5591 14.6736 14.6736 14.7987 14.7987 14.8491 14.8491 14.9814 14.9814 14.9975 14.9975 15.0924 15.0924 15.3456 15.3456 15.5072 15.5072 15.5252 15.5252 15.6251 15.6251 15.7488 15.7488 15.8259 15.8259 16.5524 16.5524 16.6170 16.6170 16.8186 16.8186 16.9179 16.9179 17.0223 17.0223 17.1014 17.1014 17.3818 17.3818 17.3911 17.3911 18.0337 18.0337 18.1048 18.1048 18.4487 18.4487 18.5224 18.5224 18.7034 18.7034 18.8434 18.8434 18.9396 18.9396 19.0268 19.0268 19.1293 19.1293 19.3754 19.3754 19.5023 19.5023 19.7820 19.7820 19.9281 19.9281 20.0618 20.0618 20.2756 20.2756 20.4877 20.4877 20.7149 20.7149 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 0.2123 0.2123 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 = 0.0000-0.5774 0.0000 ( 8974 PWs) bands (ev): -50.9686 -50.9686 -50.9468 -50.9468 -50.9467 -50.9467 -50.9432 -50.9432 -50.9341 -50.9341 -50.9340 -50.9340 -50.5595 -50.5595 -50.5594 -50.5594 -50.4278 -50.4278 -50.4278 -50.4278 -23.8561 -23.8561 -23.8548 -23.8548 -23.8302 -23.8302 -23.8149 -23.8149 -23.8118 -23.8118 -23.7402 -23.7402 -23.5675 -23.5675 -23.5674 -23.5674 -23.3072 -23.3072 -23.3052 -23.3052 -15.3230 -15.3230 -15.3194 -15.3194 -15.3054 -15.3054 -15.2234 -15.2234 -15.2230 -15.2230 -15.2054 -15.2054 -15.1773 -15.1773 -15.1720 -15.1720 -15.1293 -15.1293 -15.1024 -15.1024 -14.9961 -14.9961 -14.9719 -14.9719 -14.9544 -14.9544 -14.9433 -14.9433 -14.8888 -14.8888 -14.8531 -14.8531 -14.6770 -14.6770 -14.6760 -14.6760 -14.1321 -14.1321 -14.1315 -14.1315 2.3161 2.3161 2.3196 2.3196 2.3240 2.3240 2.3254 2.3254 2.3359 2.3359 2.3372 2.3372 2.3373 2.3373 2.3401 2.3401 2.3454 2.3454 2.3509 2.3509 2.3544 2.3544 2.3641 2.3641 2.7534 2.7534 2.7568 2.7568 2.7582 2.7582 2.7607 2.7607 2.7716 2.7716 2.7775 2.7775 2.7838 2.7838 2.7889 2.7889 2.7922 2.7922 2.7990 2.7990 2.7992 2.7992 2.8006 2.8006 2.8041 2.8041 2.8117 2.8117 2.8159 2.8159 2.8299 2.8299 2.8316 2.8316 2.8375 2.8375 7.5091 7.5091 7.8382 7.8382 9.0689 9.0689 9.5537 9.5537 10.0374 10.0374 11.0600 11.0600 11.4450 11.4450 12.5544 12.5544 12.7509 12.7509 12.8089 12.8089 12.9469 12.9469 13.1389 13.1389 13.3370 13.3370 13.9180 13.9180 14.1342 14.1342 14.2273 14.2273 14.3537 14.3537 14.4868 14.4868 14.5271 14.5271 14.5405 14.5405 14.9224 14.9224 14.9936 14.9936 15.0195 15.0195 15.0927 15.0927 15.1603 15.1603 15.4039 15.4039 15.4297 15.4297 15.5628 15.5628 15.5857 15.5857 15.6771 15.6771 15.8143 15.8143 16.5476 16.5476 16.6038 16.6038 16.6347 16.6347 16.7839 16.7839 16.8401 16.8401 17.2005 17.2005 17.6124 17.6124 18.1487 18.1487 18.2758 18.2758 18.6105 18.6105 18.6308 18.6308 18.7364 18.7364 18.7966 18.7966 18.9120 18.9120 19.1330 19.1330 19.4179 19.4179 19.7013 19.7013 19.9855 19.9855 20.4217 20.4217 20.5627 20.5627 20.6816 20.6816 20.8255 20.8256 20.8971 20.8972 20.9507 20.9507 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 0.7748 0.7748 0.0525 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2909 ( 8982 PWs) bands (ev): -50.9662 -50.9662 -50.9457 -50.9457 -50.9456 -50.9456 -50.9454 -50.9454 -50.9353 -50.9353 -50.9352 -50.9352 -50.5470 -50.5470 -50.5470 -50.5470 -50.4406 -50.4406 -50.4405 -50.4405 -23.8523 -23.8523 -23.8509 -23.8509 -23.8217 -23.8217 -23.8190 -23.8190 -23.8160 -23.8160 -23.7489 -23.7489 -23.5396 -23.5396 -23.5393 -23.5393 -23.3291 -23.3291 -23.3273 -23.3273 -15.3014 -15.3014 -15.2712 -15.2712 -15.2386 -15.2386 -15.2251 -15.2251 -15.2016 -15.2016 -15.1980 -15.1980 -15.1700 -15.1700 -15.1504 -15.1504 -15.1080 -15.1080 -15.0984 -15.0984 -14.9993 -14.9993 -14.9742 -14.9742 -14.9581 -14.9581 -14.9451 -14.9451 -14.8708 -14.8708 -14.8470 -14.8470 -14.7007 -14.7007 -14.6959 -14.6959 -14.2608 -14.2608 -14.2595 -14.2595 2.3163 2.3163 2.3212 2.3212 2.3243 2.3243 2.3247 2.3247 2.3335 2.3335 2.3341 2.3341 2.3363 2.3363 2.3425 2.3425 2.3471 2.3471 2.3497 2.3497 2.3537 2.3537 2.3617 2.3617 2.7514 2.7514 2.7575 2.7575 2.7612 2.7612 2.7643 2.7643 2.7669 2.7669 2.7746 2.7746 2.7807 2.7807 2.7857 2.7857 2.7890 2.7890 2.7961 2.7961 2.7984 2.7984 2.8009 2.8009 2.8104 2.8104 2.8131 2.8131 2.8210 2.8210 2.8302 2.8302 2.8338 2.8338 2.8358 2.8358 7.7561 7.7561 8.0750 8.0750 9.1909 9.1909 9.7229 9.7229 10.0058 10.0058 10.5261 10.5261 11.4562 11.4562 12.1114 12.1114 12.6317 12.6317 12.8081 12.8081 12.9960 12.9960 13.2354 13.2354 13.4869 13.4869 14.0105 14.0105 14.0568 14.0568 14.3120 14.3120 14.5089 14.5089 14.5483 14.5483 14.5990 14.5990 14.6757 14.6757 14.8406 14.8406 14.9613 14.9613 15.1334 15.1334 15.1884 15.1884 15.3746 15.3746 15.4796 15.4796 15.6269 15.6269 15.6794 15.6794 15.6925 15.6925 15.8811 15.8811 15.9973 15.9973 16.4962 16.4962 16.5651 16.5651 16.6397 16.6397 16.7172 16.7172 16.9295 16.9295 17.2279 17.2279 17.4007 17.4007 18.0103 18.0103 18.1949 18.1949 18.3051 18.3051 18.4737 18.4737 18.6900 18.6900 18.8566 18.8566 19.0123 19.0123 19.0952 19.0952 19.3735 19.3735 19.5416 19.5416 19.7098 19.7098 19.8988 19.8988 20.2850 20.2850 20.5405 20.5405 20.6715 20.6715 20.7448 20.7448 20.8554 20.8554 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 0.9978 0.9978 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 k = 0.0000-0.5774 0.5819 ( 8960 PWs) bands (ev): -50.9598 -50.9598 -50.9520 -50.9520 -50.9424 -50.9424 -50.9423 -50.9423 -50.9384 -50.9384 -50.9384 -50.9384 -50.5143 -50.5143 -50.5143 -50.5143 -50.4737 -50.4737 -50.4737 -50.4737 -23.8423 -23.8423 -23.8403 -23.8403 -23.8296 -23.8296 -23.8270 -23.8270 -23.7991 -23.7991 -23.7714 -23.7714 -23.4696 -23.4696 -23.4688 -23.4688 -23.3892 -23.3892 -23.3878 -23.3878 -15.2900 -15.2900 -15.2762 -15.2762 -15.2296 -15.2296 -15.2026 -15.2026 -15.1765 -15.1765 -15.1467 -15.1467 -15.0939 -15.0939 -15.0507 -15.0507 -15.0244 -15.0244 -15.0186 -15.0186 -14.9975 -14.9975 -14.9715 -14.9715 -14.9233 -14.9233 -14.8947 -14.8947 -14.8227 -14.8227 -14.8089 -14.8089 -14.7574 -14.7574 -14.7485 -14.7485 -14.5770 -14.5770 -14.5737 -14.5737 2.3173 2.3173 2.3197 2.3197 2.3243 2.3243 2.3259 2.3259 2.3307 2.3307 2.3314 2.3314 2.3406 2.3406 2.3447 2.3447 2.3478 2.3478 2.3491 2.3491 2.3509 2.3509 2.3546 2.3546 2.7525 2.7525 2.7575 2.7575 2.7620 2.7620 2.7669 2.7669 2.7685 2.7685 2.7713 2.7713 2.7746 2.7746 2.7784 2.7784 2.7864 2.7864 2.7887 2.7887 2.7942 2.7942 2.8029 2.8029 2.8202 2.8202 2.8236 2.8236 2.8250 2.8250 2.8287 2.8287 2.8336 2.8336 2.8348 2.8348 8.4468 8.4468 8.7008 8.7008 9.3485 9.3485 9.4538 9.4538 9.7608 9.7608 9.9133 9.9133 11.4999 11.4999 11.8455 11.8455 12.3488 12.3488 12.4145 12.4145 13.0916 13.0916 13.3713 13.3713 13.9970 13.9970 14.0272 14.0272 14.2095 14.2095 14.4359 14.4359 14.4672 14.4672 14.6167 14.6167 14.7145 14.7145 14.7730 14.7730 14.9025 14.9025 15.1152 15.1152 15.1814 15.1814 15.3634 15.3634 15.5229 15.5229 15.5260 15.5260 15.6255 15.6255 15.8427 15.8427 16.0524 16.0524 16.1745 16.1745 16.4135 16.4135 16.5508 16.5508 16.7871 16.7871 16.8560 16.8560 17.0452 17.0452 17.1625 17.1625 17.3689 17.3689 17.4787 17.4787 17.5422 17.5422 17.8418 17.8418 18.1092 18.1092 18.2424 18.2424 18.3075 18.3075 18.6461 18.6461 18.6840 18.6840 18.8423 18.8423 18.8634 18.8634 19.1194 19.1194 19.3547 19.3547 19.6703 19.6703 19.9208 19.9208 20.1873 20.1873 20.2840 20.2840 20.6708 20.6708 20.7395 20.7395 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 0.7312 0.7312 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8985 PWs) bands (ev): -50.9686 -50.9686 -50.9467 -50.9467 -50.9467 -50.9467 -50.9432 -50.9432 -50.9341 -50.9341 -50.9341 -50.9341 -50.5595 -50.5595 -50.5594 -50.5594 -50.4278 -50.4278 -50.4278 -50.4278 -23.8562 -23.8562 -23.8550 -23.8550 -23.8303 -23.8303 -23.8147 -23.8147 -23.8119 -23.8119 -23.7401 -23.7401 -23.5676 -23.5676 -23.5674 -23.5674 -23.3073 -23.3073 -23.3052 -23.3052 -15.3252 -15.3252 -15.3162 -15.3162 -15.3058 -15.3058 -15.2301 -15.2301 -15.2187 -15.2187 -15.2052 -15.2052 -15.1767 -15.1767 -15.1706 -15.1706 -15.1298 -15.1298 -15.1027 -15.1027 -14.9894 -14.9894 -14.9714 -14.9714 -14.9654 -14.9654 -14.9415 -14.9415 -14.8853 -14.8853 -14.8543 -14.8543 -14.6770 -14.6770 -14.6762 -14.6762 -14.1322 -14.1322 -14.1315 -14.1315 2.3132 2.3132 2.3181 2.3181 2.3246 2.3246 2.3309 2.3309 2.3350 2.3350 2.3358 2.3358 2.3375 2.3375 2.3424 2.3424 2.3465 2.3465 2.3492 2.3492 2.3544 2.3544 2.3626 2.3626 2.7498 2.7498 2.7550 2.7550 2.7619 2.7619 2.7646 2.7646 2.7720 2.7720 2.7758 2.7758 2.7845 2.7845 2.7868 2.7868 2.7916 2.7916 2.7968 2.7968 2.7990 2.7990 2.8038 2.8038 2.8059 2.8059 2.8112 2.8112 2.8149 2.8149 2.8285 2.8285 2.8336 2.8336 2.8366 2.8366 7.3886 7.3886 8.2102 8.2102 8.6317 8.6317 9.5221 9.5221 10.4198 10.4198 10.8465 10.8465 11.8308 11.8308 12.0071 12.0071 12.7071 12.7071 12.7834 12.7834 13.1657 13.1657 13.2838 13.2838 13.5292 13.5292 13.7039 13.7039 13.8779 13.8779 14.2114 14.2114 14.2765 14.2765 14.5198 14.5198 14.6038 14.6038 14.6609 14.6609 14.8663 14.8663 14.9874 14.9874 15.0925 15.0925 15.1424 15.1424 15.1745 15.1745 15.3901 15.3901 15.4327 15.4327 15.5569 15.5569 15.5719 15.5719 15.7270 15.7270 15.8040 15.8040 16.4955 16.4955 16.5602 16.5602 16.6547 16.6547 16.7606 16.7606 16.9966 16.9966 17.2922 17.2922 17.5509 17.5509 17.9050 17.9050 17.9919 17.9919 18.4630 18.4630 18.8107 18.8107 18.9578 18.9578 19.0492 19.0492 19.1688 19.1688 19.2507 19.2507 19.3884 19.3884 19.8043 19.8043 19.9760 19.9760 20.3515 20.3515 20.4247 20.4247 20.5462 20.5462 20.6322 20.6322 20.7632 20.7632 20.9063 20.9064 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 0.9502 0.9502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2909 ( 8977 PWs) bands (ev): -50.9662 -50.9662 -50.9457 -50.9457 -50.9455 -50.9455 -50.9455 -50.9455 -50.9353 -50.9353 -50.9352 -50.9352 -50.5470 -50.5470 -50.5470 -50.5470 -50.4405 -50.4405 -50.4405 -50.4405 -23.8524 -23.8524 -23.8510 -23.8510 -23.8217 -23.8217 -23.8188 -23.8188 -23.8161 -23.8161 -23.7488 -23.7488 -23.5397 -23.5397 -23.5393 -23.5393 -23.3290 -23.3290 -23.3272 -23.3272 -15.3013 -15.3013 -15.2702 -15.2702 -15.2419 -15.2419 -15.2216 -15.2216 -15.2043 -15.2043 -15.1980 -15.1980 -15.1691 -15.1691 -15.1496 -15.1496 -15.1080 -15.1080 -15.0987 -15.0987 -14.9935 -14.9935 -14.9799 -14.9799 -14.9599 -14.9599 -14.9441 -14.9441 -14.8693 -14.8693 -14.8476 -14.8476 -14.7008 -14.7008 -14.6958 -14.6958 -14.2607 -14.2607 -14.2595 -14.2595 2.3148 2.3148 2.3199 2.3199 2.3222 2.3222 2.3307 2.3307 2.3321 2.3321 2.3358 2.3358 2.3369 2.3369 2.3438 2.3438 2.3455 2.3455 2.3486 2.3486 2.3538 2.3538 2.3610 2.3610 2.7503 2.7503 2.7567 2.7567 2.7605 2.7605 2.7647 2.7647 2.7718 2.7718 2.7732 2.7732 2.7824 2.7824 2.7841 2.7841 2.7879 2.7879 2.7962 2.7962 2.7978 2.7978 2.8009 2.8009 2.8103 2.8103 2.8134 2.8134 2.8217 2.8217 2.8309 2.8309 2.8328 2.8328 2.8355 2.8355 7.6390 7.6390 8.4325 8.4325 8.8261 8.8261 9.5891 9.5891 10.3645 10.3645 10.4285 10.4285 11.8072 11.8072 11.9153 11.9153 12.4748 12.4748 12.5479 12.5479 13.0576 13.0576 13.2640 13.2640 13.7644 13.7644 13.9168 13.9168 13.9788 13.9788 14.3626 14.3626 14.4581 14.4581 14.5863 14.5863 14.6241 14.6241 14.6924 14.6924 14.8821 14.8821 14.9056 14.9056 15.0512 15.0512 15.2362 15.2362 15.4608 15.4608 15.5108 15.5108 15.5869 15.5869 15.7122 15.7122 15.7604 15.7604 15.8475 15.8475 15.9359 15.9359 16.4041 16.4041 16.5642 16.5642 16.5970 16.5970 16.7340 16.7340 16.8830 16.8830 17.1881 17.1881 17.4908 17.4908 18.0667 18.0667 18.0976 18.0976 18.4566 18.4566 18.5252 18.5252 18.6888 18.6888 18.8564 18.8564 19.1464 19.1464 19.2298 19.2298 19.3827 19.3827 19.4976 19.4976 19.6292 19.6292 19.9269 19.9269 20.1551 20.1551 20.4636 20.4636 20.6457 20.6457 20.7035 20.7035 20.7931 20.7931 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 0.9927 0.9927 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5819 ( 8978 PWs) bands (ev): -50.9598 -50.9598 -50.9520 -50.9520 -50.9424 -50.9424 -50.9423 -50.9423 -50.9384 -50.9384 -50.9384 -50.9384 -50.5143 -50.5143 -50.5143 -50.5143 -50.4737 -50.4737 -50.4737 -50.4737 -23.8423 -23.8423 -23.8404 -23.8404 -23.8296 -23.8296 -23.8271 -23.8271 -23.7992 -23.7992 -23.7714 -23.7714 -23.4697 -23.4697 -23.4688 -23.4688 -23.3892 -23.3892 -23.3879 -23.3879 -15.2899 -15.2899 -15.2764 -15.2764 -15.2295 -15.2295 -15.2030 -15.2030 -15.1766 -15.1766 -15.1468 -15.1468 -15.0929 -15.0929 -15.0506 -15.0506 -15.0244 -15.0244 -15.0189 -15.0189 -14.9987 -14.9987 -14.9709 -14.9709 -14.9233 -14.9233 -14.8950 -14.8950 -14.8226 -14.8226 -14.8089 -14.8089 -14.7576 -14.7576 -14.7483 -14.7483 -14.5769 -14.5769 -14.5739 -14.5739 2.3168 2.3168 2.3191 2.3191 2.3236 2.3236 2.3271 2.3271 2.3316 2.3316 2.3345 2.3345 2.3395 2.3395 2.3424 2.3424 2.3456 2.3456 2.3481 2.3481 2.3521 2.3521 2.3563 2.3563 2.7528 2.7528 2.7590 2.7590 2.7604 2.7604 2.7653 2.7653 2.7683 2.7683 2.7705 2.7705 2.7747 2.7747 2.7804 2.7804 2.7858 2.7858 2.7916 2.7916 2.7934 2.7934 2.8019 2.8019 2.8202 2.8202 2.8223 2.8223 2.8256 2.8256 2.8306 2.8306 2.8322 2.8322 2.8344 2.8344 8.3317 8.3317 9.0384 9.0384 9.2216 9.2216 9.3676 9.3676 9.7382 9.7382 9.8447 9.8447 11.6676 11.6676 12.0248 12.0248 12.2181 12.2181 12.4437 12.4437 12.7891 12.7891 13.2734 13.2734 14.0082 14.0082 14.1817 14.1817 14.1989 14.1989 14.5380 14.5380 14.5786 14.5786 14.6671 14.6671 14.7280 14.7280 14.7896 14.7896 14.8770 14.8770 15.0229 15.0229 15.2269 15.2269 15.3034 15.3034 15.4998 15.4998 15.5927 15.5927 15.6953 15.6953 15.8089 15.8089 15.9280 15.9280 16.1042 16.1042 16.4270 16.4270 16.6296 16.6296 16.6555 16.6555 16.7916 16.7916 16.9039 16.9039 17.0742 17.0742 17.3529 17.3529 17.5199 17.5199 17.8092 17.8092 17.9752 17.9752 18.1486 18.1486 18.4488 18.4488 18.5090 18.5090 18.5652 18.5652 18.6675 18.6675 18.8117 18.8117 18.9029 18.9029 19.0736 19.0736 19.2284 19.2284 19.3080 19.3080 20.0109 20.0109 20.0662 20.0662 20.2454 20.2454 20.4634 20.4634 20.8015 20.8015 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 0.6619 0.6619 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 the Fermi energy is 16.8007 ev ! total energy = -2432.28418685 Ry Harris-Foulkes estimate = -2432.28418685 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -658.01615836 Ry hartree contribution = 492.78402877 Ry xc contribution = -669.88039200 Ry ewald contribution = -1597.17067271 Ry smearing contrib. (-TS) = -0.00099255 Ry convergence has been achieved in 11 iterations Writing output data file Ta5Ga3.save init_run : 6.04s CPU 6.17s WALL ( 1 calls) electrons : 219.74s CPU 221.29s WALL ( 1 calls) Called by init_run: wfcinit : 5.62s CPU 5.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 195.12s CPU 196.38s WALL ( 12 calls) sum_band : 22.52s CPU 22.76s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 2.12s CPU 2.13s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 300 calls) cegterg : 191.90s CPU 193.10s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.30s WALL ( 144 calls) addusdens : 0.62s CPU 0.61s WALL ( 12 calls) Called by *egterg: h_psi : 94.14s CPU 95.31s WALL ( 678 calls) s_psi : 20.79s CPU 20.74s WALL ( 678 calls) g_psi : 0.10s CPU 0.09s WALL ( 522 calls) cdiaghg : 63.90s CPU 64.02s WALL ( 654 calls) cegterg:over : 7.35s CPU 7.34s WALL ( 522 calls) cegterg:upda : 4.20s CPU 4.22s WALL ( 522 calls) cegterg:last : 1.98s CPU 2.02s WALL ( 144 calls) cdiaghg:chol : 3.49s CPU 3.49s WALL ( 654 calls) cdiaghg:inve : 2.86s CPU 2.90s WALL ( 654 calls) cdiaghg:para : 5.70s CPU 5.60s WALL ( 1308 calls) Called by h_psi: h_psi:vloc : 71.36s CPU 72.44s WALL ( 678 calls) h_psi:vnl : 22.64s CPU 22.73s WALL ( 678 calls) add_vuspsi : 12.08s CPU 12.13s WALL ( 678 calls) General routines calbec : 14.66s CPU 14.68s WALL ( 822 calls) fft : 0.19s CPU 0.18s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 82.42s CPU 83.68s WALL ( 444620 calls) interpolate : 0.06s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 51.30s CPU 51.97s WALL ( 445082 calls) PWSCF : 3m54.05s CPU 3m57.36s WALL This run was terminated on: 21:33: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=