Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 85 23 4388 2683 387 Max 119 86 24 4391 2700 390 Sum 4255 3067 847 157993 96809 14011 bravais-lattice index = 14 lattice parameter (alat) = 15.2161 a.u. unit-cell volume = 2155.9910 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 15.216074 celldm(2)= 1.000000 celldm(3)= 0.706657 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 0.706657 ) 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 1.415114 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Hf 12.00 178.49000 Hf( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 ) ( 0.3533284 ) 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 0.2830228), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5660457), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2830228), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5660457), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2830228), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5660457), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2830228), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5660457), 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: 157993 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 96809 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 680, 166) NL pseudopotentials 2.82 Mb ( 340, 544) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4390) G-vector shells 0.02 Mb ( 2054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.89 Mb ( 680, 664) Each subspace H/S matrix 0.42 Mb ( 166, 166) Each matrix 2.76 Mb ( 544, 2, 166) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 137.96829, renormalised to 138.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 61.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 34.5 secs total energy = -1281.83381747 Ry Harris-Foulkes estimate = -1282.41917535 Ry estimated scf accuracy < 0.84046001 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 4.8 total cpu time spent up to now is 56.2 secs total energy = -1280.84149963 Ry Harris-Foulkes estimate = -1283.23534299 Ry estimated scf accuracy < 10.17049859 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 5.3 total cpu time spent up to now is 76.7 secs total energy = -1282.09818361 Ry Harris-Foulkes estimate = -1282.28544139 Ry estimated scf accuracy < 0.93637835 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 2.2 total cpu time spent up to now is 88.3 secs total energy = -1282.18678179 Ry Harris-Foulkes estimate = -1282.20252308 Ry estimated scf accuracy < 0.04303317 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 5.4 total cpu time spent up to now is 106.1 secs total energy = -1282.19718473 Ry Harris-Foulkes estimate = -1282.19873159 Ry estimated scf accuracy < 0.00516226 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.74E-06, avg # of iterations = 4.6 total cpu time spent up to now is 120.8 secs total energy = -1282.19781761 Ry Harris-Foulkes estimate = -1282.19783860 Ry estimated scf accuracy < 0.00007252 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 4.7 total cpu time spent up to now is 138.6 secs total energy = -1282.19785305 Ry Harris-Foulkes estimate = -1282.19785832 Ry estimated scf accuracy < 0.00001687 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.4 secs total energy = -1282.19785537 Ry Harris-Foulkes estimate = -1282.19785540 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.8 total cpu time spent up to now is 170.8 secs total energy = -1282.19785550 Ry Harris-Foulkes estimate = -1282.19785550 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 182.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12107 PWs) bands (ev): -49.5288 -49.5288 -49.5181 -49.5181 -49.5181 -49.5181 -49.5156 -49.5156 -49.5117 -49.5117 -49.5117 -49.5117 -49.2590 -49.2590 -49.2589 -49.2589 -49.1801 -49.1801 -49.1800 -49.1800 -23.8441 -23.8441 -23.8434 -23.8434 -23.8302 -23.8302 -23.8179 -23.8179 -23.8158 -23.8158 -23.7772 -23.7772 -23.6709 -23.6709 -23.6702 -23.6702 -23.4846 -23.4846 -23.4778 -23.4778 -16.3069 -16.3069 -16.3024 -16.3024 -16.1946 -16.1946 -16.1677 -16.1677 -16.1557 -16.1557 -16.1505 -16.1505 -16.1311 -16.1311 -16.1185 -16.1185 -16.1083 -16.1083 -16.0921 -16.0921 -16.0844 -16.0844 -16.0282 -16.0282 -15.9795 -15.9795 -15.9716 -15.9716 -15.9126 -15.9126 -15.8628 -15.8628 -15.7722 -15.7722 -15.7721 -15.7721 -15.4617 -15.4617 -15.4603 -15.4603 3.8075 3.8075 6.6153 6.6153 6.6568 6.6568 6.9058 6.9058 6.9448 6.9448 7.2936 7.2936 7.5338 7.5338 8.6115 8.6115 8.7080 8.7080 8.9908 8.9908 9.0283 9.0283 9.4859 9.4859 9.6183 9.6183 10.2999 10.2999 10.4329 10.4329 10.7983 10.7983 10.8252 10.8252 10.8605 10.8605 10.8742 10.8742 10.9851 10.9851 11.1471 11.1471 11.1591 11.1591 11.1712 11.1712 11.1972 11.1972 11.2015 11.2015 11.5798 11.5798 11.6493 11.6493 11.7626 11.7626 11.9019 11.9019 11.9408 11.9408 11.9612 11.9612 12.2147 12.2147 12.7862 12.7862 12.8505 12.8505 12.9625 12.9625 13.2014 13.2014 13.4064 13.4064 13.7409 13.7409 13.9726 13.9726 14.1354 14.1354 14.1762 14.1762 14.9809 14.9809 15.2490 15.2490 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 0.9979 0.9979 0.9651 0.9651 0.8606 0.8606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830 ( 12126 PWs) bands (ev): -49.5276 -49.5276 -49.5175 -49.5175 -49.5175 -49.5175 -49.5168 -49.5168 -49.5123 -49.5123 -49.5123 -49.5123 -49.2515 -49.2515 -49.2514 -49.2514 -49.1877 -49.1877 -49.1876 -49.1876 -23.8418 -23.8418 -23.8409 -23.8409 -23.8253 -23.8253 -23.8205 -23.8205 -23.8185 -23.8185 -23.7824 -23.7824 -23.6517 -23.6517 -23.6499 -23.6499 -23.5007 -23.5007 -23.4945 -23.4945 -16.2544 -16.2544 -16.2457 -16.2457 -16.1913 -16.1913 -16.1631 -16.1631 -16.1548 -16.1548 -16.1505 -16.1505 -16.1265 -16.1265 -16.1203 -16.1203 -16.1036 -16.1036 -16.0720 -16.0720 -16.0623 -16.0623 -16.0244 -16.0244 -15.9977 -15.9977 -15.9740 -15.9740 -15.9031 -15.9031 -15.8591 -15.8591 -15.7899 -15.7899 -15.7834 -15.7834 -15.5498 -15.5498 -15.5473 -15.5473 4.0421 4.0421 6.7272 6.7272 6.7739 6.7739 6.7810 6.7810 7.0508 7.0508 7.0852 7.0852 7.5970 7.5970 8.6397 8.6397 8.7481 8.7481 8.8535 8.8535 9.2844 9.2844 9.3934 9.3934 9.4505 9.4505 10.3604 10.3604 10.6075 10.6075 10.6282 10.6282 10.6847 10.6847 10.8703 10.8703 10.9067 10.9067 10.9436 10.9436 11.0046 11.0046 11.0380 11.0380 11.1447 11.1447 11.2680 11.2680 11.3886 11.3886 11.5431 11.5431 11.5515 11.5515 11.8411 11.8411 11.8671 11.8671 11.9262 11.9262 12.1908 12.1908 12.5126 12.5126 12.9299 12.9299 12.9371 12.9371 12.9772 12.9772 13.1723 13.1723 13.1895 13.1895 13.4058 13.4058 14.0971 14.0971 14.2167 14.2167 14.8227 14.8227 15.0054 15.0054 15.0235 15.0235 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 0.9998 0.9998 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5660 ( 12054 PWs) bands (ev): -49.5242 -49.5242 -49.5201 -49.5201 -49.5159 -49.5159 -49.5159 -49.5159 -49.5139 -49.5139 -49.5139 -49.5139 -49.2318 -49.2318 -49.2318 -49.2318 -49.2074 -49.2074 -49.2074 -49.2074 -23.8352 -23.8352 -23.8339 -23.8339 -23.8270 -23.8270 -23.8253 -23.8253 -23.8122 -23.8122 -23.7957 -23.7957 -23.6022 -23.6022 -23.5988 -23.5988 -23.5445 -23.5445 -23.5396 -23.5396 -16.2128 -16.2128 -16.2091 -16.2091 -16.1675 -16.1675 -16.1483 -16.1483 -16.1353 -16.1353 -16.1351 -16.1351 -16.0785 -16.0785 -16.0505 -16.0505 -16.0434 -16.0434 -16.0341 -16.0341 -16.0324 -16.0324 -16.0203 -16.0203 -16.0094 -16.0094 -15.9656 -15.9656 -15.8735 -15.8735 -15.8446 -15.8446 -15.8293 -15.8293 -15.8142 -15.8142 -15.7685 -15.7685 -15.7619 -15.7619 4.7019 4.7019 5.6727 5.6727 7.0355 7.0355 7.0787 7.0787 7.2756 7.2756 7.2964 7.2964 8.2887 8.2887 8.3612 8.3612 8.4603 8.4603 8.7401 8.7401 8.8769 8.8769 9.3224 9.3224 9.4768 9.4768 9.9548 9.9548 10.3793 10.3793 10.9318 10.9318 10.9996 10.9996 11.0330 11.0330 11.0428 11.0428 11.0608 11.0608 11.1366 11.1366 11.1583 11.1583 11.2962 11.2962 11.2988 11.2988 11.3346 11.3346 11.4517 11.4517 11.5199 11.5199 11.6978 11.6978 11.7400 11.7400 11.7678 11.7678 12.6333 12.6333 12.7620 12.7620 12.9033 12.9033 13.0339 13.0339 13.0399 13.0399 13.0706 13.0706 13.2498 13.2498 13.3343 13.3343 14.3751 14.3751 14.3762 14.3762 14.8785 14.8785 14.9111 14.9111 15.0101 15.0101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12117 PWs) bands (ev): -49.5287 -49.5287 -49.5182 -49.5182 -49.5181 -49.5181 -49.5156 -49.5156 -49.5117 -49.5117 -49.5116 -49.5116 -49.2590 -49.2590 -49.2589 -49.2589 -49.1801 -49.1801 -49.1800 -49.1800 -23.8443 -23.8443 -23.8436 -23.8436 -23.8301 -23.8301 -23.8184 -23.8184 -23.8163 -23.8163 -23.7756 -23.7756 -23.6709 -23.6709 -23.6703 -23.6703 -23.4839 -23.4839 -23.4790 -23.4790 -16.3062 -16.3062 -16.3014 -16.3014 -16.2033 -16.2033 -16.1749 -16.1749 -16.1670 -16.1670 -16.1522 -16.1522 -16.1297 -16.1297 -16.1202 -16.1202 -16.1138 -16.1138 -16.0778 -16.0778 -16.0506 -16.0506 -16.0221 -16.0221 -15.9815 -15.9815 -15.9790 -15.9790 -15.9063 -15.9063 -15.8792 -15.8792 -15.7730 -15.7730 -15.7729 -15.7729 -15.4621 -15.4621 -15.4604 -15.4604 4.0535 4.0535 5.8029 5.8029 6.3779 6.3779 6.7155 6.7155 7.0987 7.0987 7.7023 7.7023 7.8409 7.8409 8.6698 8.6698 8.7897 8.7897 9.0149 9.0149 9.2597 9.2597 9.7526 9.7526 9.8547 9.8547 9.9558 9.9558 10.3955 10.3955 10.4537 10.4537 10.5471 10.5471 10.9399 10.9399 10.9549 10.9549 10.9985 10.9985 11.1426 11.1426 11.1848 11.1848 11.2153 11.2153 11.3238 11.3238 11.5333 11.5333 11.6390 11.6390 11.6941 11.6941 11.7660 11.7660 11.8125 11.8125 11.9129 11.9129 11.9306 11.9306 12.1081 12.1081 12.7829 12.7829 12.8721 12.8721 13.0656 13.0656 13.1132 13.1132 13.4395 13.4395 13.7999 13.7999 14.0307 14.0307 14.1394 14.1394 14.2722 14.2722 14.8557 14.8557 15.0476 15.0476 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 0.9954 0.9954 0.9831 0.9831 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 k = 0.0000 0.2887 0.2830 ( 12118 PWs) bands (ev): -49.5275 -49.5275 -49.5176 -49.5176 -49.5175 -49.5175 -49.5168 -49.5168 -49.5123 -49.5123 -49.5123 -49.5123 -49.2515 -49.2515 -49.2514 -49.2514 -49.1876 -49.1876 -49.1876 -49.1876 -23.8419 -23.8419 -23.8411 -23.8411 -23.8251 -23.8251 -23.8210 -23.8210 -23.8190 -23.8190 -23.7809 -23.7809 -23.6514 -23.6514 -23.6501 -23.6501 -23.5001 -23.5001 -23.4954 -23.4954 -16.2525 -16.2525 -16.2421 -16.2421 -16.1981 -16.1981 -16.1744 -16.1744 -16.1623 -16.1623 -16.1496 -16.1496 -16.1264 -16.1264 -16.1116 -16.1116 -16.1002 -16.1002 -16.0798 -16.0798 -16.0393 -16.0393 -16.0175 -16.0175 -16.0007 -16.0007 -15.9772 -15.9772 -15.8977 -15.8977 -15.8725 -15.8725 -15.7898 -15.7898 -15.7843 -15.7843 -15.5497 -15.5497 -15.5473 -15.5473 4.2829 4.2829 5.9879 5.9879 6.4955 6.4955 6.8856 6.8856 6.9062 6.9062 7.2894 7.2894 7.9719 7.9719 8.5517 8.5517 8.5965 8.5965 9.0744 9.0744 9.3392 9.3392 9.7326 9.7326 9.8217 9.8217 10.1536 10.1536 10.3140 10.3140 10.4486 10.4486 10.7706 10.7706 10.9261 10.9261 10.9999 10.9999 11.0267 11.0267 11.0979 11.0979 11.1334 11.1334 11.2130 11.2130 11.3181 11.3181 11.3270 11.3270 11.5597 11.5597 11.7542 11.7542 11.8490 11.8490 11.9364 11.9364 12.0100 12.0100 12.1704 12.1704 12.3664 12.3664 12.8395 12.8395 12.9458 12.9458 12.9665 12.9665 13.1355 13.1355 13.3756 13.3756 13.5653 13.5653 13.8883 13.8883 14.1553 14.1553 14.6068 14.6068 14.7045 14.7045 14.8305 14.8305 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 0.9745 0.9745 0.1458 0.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5660 ( 12120 PWs) bands (ev): -49.5242 -49.5242 -49.5201 -49.5201 -49.5159 -49.5159 -49.5159 -49.5159 -49.5139 -49.5139 -49.5139 -49.5139 -49.2318 -49.2318 -49.2318 -49.2318 -49.2075 -49.2075 -49.2074 -49.2074 -23.8356 -23.8356 -23.8344 -23.8344 -23.8276 -23.8276 -23.8260 -23.8260 -23.8116 -23.8116 -23.7946 -23.7946 -23.6020 -23.6020 -23.5995 -23.5995 -23.5442 -23.5442 -23.5404 -23.5404 -16.2135 -16.2135 -16.2099 -16.2099 -16.1662 -16.1662 -16.1420 -16.1420 -16.1358 -16.1358 -16.1217 -16.1217 -16.0843 -16.0843 -16.0621 -16.0621 -16.0563 -16.0563 -16.0423 -16.0423 -16.0348 -16.0348 -16.0210 -16.0210 -15.9903 -15.9903 -15.9639 -15.9639 -15.8689 -15.8689 -15.8523 -15.8523 -15.8272 -15.8272 -15.8164 -15.8164 -15.7664 -15.7664 -15.7613 -15.7613 4.9266 4.9266 5.8643 5.8643 6.4791 6.4791 6.8638 6.8638 7.0780 7.0780 7.1418 7.1418 8.0317 8.0317 8.2868 8.2868 8.5911 8.5911 8.6812 8.6812 9.4587 9.4587 9.7145 9.7145 9.8480 9.8480 9.9408 9.9408 10.4799 10.4799 10.6083 10.6083 10.8948 10.8948 10.9140 10.9140 11.0824 11.0824 11.1329 11.1329 11.1733 11.1733 11.2365 11.2365 11.2897 11.2897 11.3819 11.3819 11.5401 11.5401 11.5771 11.5771 11.6952 11.6952 11.7715 11.7715 11.8219 11.8219 11.9794 11.9794 12.7394 12.7394 12.7787 12.7787 12.8483 12.8483 12.9437 12.9437 13.0538 13.0538 13.1158 13.1158 13.3504 13.3504 13.4283 13.4283 13.9741 13.9741 14.1187 14.1187 14.4682 14.4682 14.4855 14.4855 14.7061 14.7061 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 0.6179 0.6179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12102 PWs) bands (ev): -49.5286 -49.5286 -49.5183 -49.5183 -49.5181 -49.5181 -49.5156 -49.5156 -49.5117 -49.5117 -49.5116 -49.5116 -49.2590 -49.2590 -49.2589 -49.2589 -49.1800 -49.1800 -49.1800 -49.1800 -23.8446 -23.8446 -23.8435 -23.8435 -23.8302 -23.8302 -23.8192 -23.8192 -23.8163 -23.8163 -23.7740 -23.7740 -23.6709 -23.6709 -23.6703 -23.6703 -23.4826 -23.4826 -23.4803 -23.4803 -16.3049 -16.3049 -16.3006 -16.3006 -16.2118 -16.2118 -16.1809 -16.1809 -16.1763 -16.1763 -16.1497 -16.1497 -16.1301 -16.1301 -16.1197 -16.1197 -16.1163 -16.1163 -16.0681 -16.0681 -16.0223 -16.0223 -16.0096 -16.0096 -15.9855 -15.9855 -15.9842 -15.9842 -15.9084 -15.9084 -15.8946 -15.8946 -15.7741 -15.7741 -15.7736 -15.7736 -15.4621 -15.4621 -15.4605 -15.4605 4.6251 4.6251 4.9211 4.9211 6.2395 6.2395 6.5512 6.5512 7.0967 7.0967 7.9947 7.9947 8.0328 8.0328 8.8784 8.8784 8.9790 8.9790 9.1913 9.1913 9.2245 9.2245 9.3397 9.3397 9.8952 9.8952 10.2143 10.2143 10.4652 10.4652 10.4876 10.4876 10.5450 10.5450 10.7887 10.7887 10.8953 10.8953 11.0757 11.0757 11.1572 11.1572 11.2400 11.2400 11.2677 11.2677 11.2844 11.2844 11.4371 11.4371 11.4845 11.4845 11.5749 11.5749 11.7150 11.7150 11.8068 11.8068 11.9554 11.9554 11.9987 11.9987 12.5800 12.5800 12.7450 12.7450 12.7767 12.7767 13.1024 13.1024 13.1577 13.1577 13.5515 13.5515 13.6501 13.6501 14.0955 14.0955 14.3616 14.3617 14.5901 14.5901 14.5990 14.5990 14.7581 14.7581 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 0.9042 0.9042 0.2809 0.2809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830 ( 12100 PWs) bands (ev): -49.5273 -49.5273 -49.5177 -49.5177 -49.5175 -49.5175 -49.5168 -49.5168 -49.5123 -49.5123 -49.5123 -49.5123 -49.2515 -49.2515 -49.2514 -49.2514 -49.1876 -49.1876 -49.1876 -49.1876 -23.8421 -23.8421 -23.8414 -23.8414 -23.8249 -23.8249 -23.8217 -23.8217 -23.8191 -23.8191 -23.7791 -23.7791 -23.6510 -23.6510 -23.6505 -23.6505 -23.4988 -23.4988 -23.4969 -23.4969 -16.2501 -16.2501 -16.2381 -16.2381 -16.2022 -16.2022 -16.1883 -16.1883 -16.1691 -16.1691 -16.1449 -16.1449 -16.1222 -16.1222 -16.1158 -16.1158 -16.0971 -16.0971 -16.0761 -16.0761 -16.0289 -16.0289 -16.0088 -16.0088 -15.9939 -15.9939 -15.9828 -15.9828 -15.8969 -15.8969 -15.8854 -15.8854 -15.7898 -15.7898 -15.7852 -15.7852 -15.5496 -15.5496 -15.5472 -15.5472 4.8421 4.8421 5.1311 5.1311 6.3653 6.3653 6.7373 6.7373 7.0167 7.0167 7.3801 7.3801 7.9492 7.9492 8.4823 8.4823 9.1224 9.1224 9.2005 9.2005 9.2798 9.2798 9.4583 9.4583 9.9400 9.9400 10.2733 10.2733 10.3679 10.3679 10.5833 10.5833 10.7261 10.7261 10.8160 10.8160 10.9003 10.9003 11.0832 11.0832 11.1463 11.1463 11.2199 11.2199 11.3481 11.3481 11.3779 11.3779 11.3900 11.3900 11.5944 11.5944 11.6921 11.6921 11.9932 11.9932 11.9991 11.9991 12.0769 12.0769 12.1838 12.1838 12.5655 12.5655 12.6289 12.6289 12.8167 12.8167 12.9732 12.9732 13.2558 13.2558 13.4187 13.4187 13.5229 13.5229 14.1553 14.1553 14.1992 14.1992 14.3063 14.3063 14.3840 14.3840 14.4748 14.4748 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 0.3699 0.3699 0.2749 0.2749 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5660 ( 12120 PWs) bands (ev): -49.5241 -49.5241 -49.5201 -49.5201 -49.5160 -49.5160 -49.5159 -49.5159 -49.5139 -49.5139 -49.5139 -49.5139 -49.2318 -49.2318 -49.2318 -49.2318 -49.2074 -49.2074 -49.2074 -49.2074 -23.8360 -23.8360 -23.8348 -23.8348 -23.8282 -23.8282 -23.8263 -23.8263 -23.8108 -23.8108 -23.7934 -23.7934 -23.6013 -23.6013 -23.6003 -23.6003 -23.5431 -23.5431 -23.5416 -23.5416 -16.2153 -16.2153 -16.2093 -16.2093 -16.1638 -16.1638 -16.1373 -16.1373 -16.1297 -16.1297 -16.1095 -16.1095 -16.0922 -16.0922 -16.0736 -16.0736 -16.0599 -16.0599 -16.0524 -16.0524 -16.0431 -16.0431 -16.0160 -16.0160 -15.9836 -15.9836 -15.9575 -15.9575 -15.8673 -15.8673 -15.8573 -15.8573 -15.8260 -15.8260 -15.8179 -15.8179 -15.7645 -15.7645 -15.7605 -15.7605 5.4516 5.4516 5.7024 5.7024 6.3520 6.3520 6.4210 6.4210 6.7904 6.7904 7.0352 7.0352 7.8365 7.8365 8.2597 8.2597 8.7268 8.7268 8.9526 8.9526 9.5509 9.5509 9.7878 9.7878 10.1344 10.1344 10.1576 10.1576 10.4153 10.4153 10.6099 10.6099 10.8119 10.8119 10.9369 10.9369 11.0859 11.0859 11.0999 11.0999 11.2044 11.2044 11.3265 11.3265 11.4728 11.4728 11.5130 11.5130 11.6374 11.6374 11.6443 11.6443 11.7358 11.7358 11.9810 11.9810 12.1142 12.1142 12.3500 12.3500 12.4354 12.4354 12.5440 12.5440 12.9039 12.9039 12.9166 12.9166 13.1653 13.1653 13.2655 13.2655 13.4254 13.4254 13.5247 13.5247 13.6393 13.6393 13.9658 13.9658 14.0809 14.0809 14.1078 14.1078 14.2376 14.2376 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 0.5893 0.5893 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 k = 0.2500 0.4330-0.0000 ( 12085 PWs) bands (ev): -49.5286 -49.5286 -49.5182 -49.5182 -49.5181 -49.5181 -49.5156 -49.5156 -49.5117 -49.5117 -49.5116 -49.5116 -49.2589 -49.2589 -49.2589 -49.2589 -49.1800 -49.1800 -49.1800 -49.1800 -23.8445 -23.8445 -23.8438 -23.8438 -23.8302 -23.8302 -23.8187 -23.8187 -23.8167 -23.8167 -23.7737 -23.7737 -23.6706 -23.6706 -23.6704 -23.6704 -23.4825 -23.4825 -23.4805 -23.4805 -16.3052 -16.3052 -16.3002 -16.3002 -16.2096 -16.2096 -16.1869 -16.1869 -16.1744 -16.1744 -16.1495 -16.1495 -16.1274 -16.1274 -16.1209 -16.1209 -16.1165 -16.1165 -16.0677 -16.0677 -16.0181 -16.0181 -16.0111 -16.0111 -15.9887 -15.9887 -15.9845 -15.9845 -15.9070 -15.9070 -15.8949 -15.8949 -15.7739 -15.7739 -15.7737 -15.7737 -15.4621 -15.4621 -15.4606 -15.4606 4.5130 4.5130 5.2820 5.2820 5.6660 5.6660 6.7748 6.7748 7.4301 7.4301 7.8003 7.8003 8.2423 8.2423 8.4684 8.4684 8.9379 8.9379 9.0496 9.0496 9.3381 9.3381 9.5994 9.5994 10.0119 10.0119 10.1696 10.1696 10.3110 10.3110 10.4224 10.4224 10.5061 10.5061 10.8311 10.8311 10.9069 10.9069 11.0835 11.0835 11.1457 11.1457 11.2196 11.2196 11.3068 11.3068 11.3379 11.3379 11.4787 11.4787 11.5269 11.5269 11.5905 11.5905 11.6975 11.6975 11.7993 11.7993 11.9668 11.9668 12.0229 12.0229 12.4959 12.4959 12.7499 12.7499 12.8297 12.8297 13.0466 13.0466 13.2607 13.2607 13.5769 13.5769 13.6083 13.6083 13.9939 13.9939 14.1641 14.1641 14.3973 14.3973 14.7281 14.7281 14.8316 14.8316 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 0.8035 0.8035 0.0621 0.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2830 ( 12096 PWs) bands (ev): -49.5274 -49.5274 -49.5176 -49.5176 -49.5175 -49.5175 -49.5168 -49.5168 -49.5123 -49.5123 -49.5123 -49.5123 -49.2515 -49.2515 -49.2514 -49.2514 -49.1876 -49.1876 -49.1876 -49.1876 -23.8421 -23.8421 -23.8414 -23.8414 -23.8248 -23.8248 -23.8213 -23.8213 -23.8195 -23.8195 -23.7792 -23.7792 -23.6510 -23.6510 -23.6504 -23.6504 -23.4989 -23.4989 -23.4969 -23.4969 -16.2507 -16.2507 -16.2368 -16.2368 -16.2034 -16.2034 -16.1865 -16.1865 -16.1715 -16.1715 -16.1448 -16.1448 -16.1233 -16.1233 -16.1136 -16.1136 -16.0980 -16.0980 -16.0750 -16.0750 -16.0252 -16.0252 -16.0125 -16.0125 -15.9954 -15.9954 -15.9820 -15.9820 -15.8970 -15.8970 -15.8850 -15.8850 -15.7898 -15.7898 -15.7851 -15.7851 -15.5494 -15.5494 -15.5475 -15.5475 4.7324 4.7324 5.4829 5.4829 5.8518 5.8518 6.7972 6.7972 7.3187 7.3187 7.3902 7.3902 8.1958 8.1958 8.2797 8.2797 8.8654 8.8654 8.9425 8.9425 9.3704 9.3704 9.6554 9.6554 10.0971 10.0971 10.2198 10.2198 10.2781 10.2781 10.6686 10.6686 10.7649 10.7649 10.8230 10.8230 10.9701 10.9701 10.9862 10.9862 11.1038 11.1038 11.1588 11.1588 11.2796 11.2796 11.4004 11.4004 11.5696 11.5696 11.6382 11.6382 11.7184 11.7184 11.8460 11.8460 11.9894 11.9894 12.1599 12.1599 12.2125 12.2125 12.4393 12.4393 12.7206 12.7206 12.7671 12.7671 12.9998 12.9998 13.1072 13.1072 13.3401 13.3401 13.7242 13.7242 14.0520 14.0520 14.1041 14.1041 14.3428 14.3428 14.4487 14.4487 14.6537 14.6537 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 0.4361 0.4361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5660 ( 12133 PWs) bands (ev): -49.5241 -49.5241 -49.5201 -49.5201 -49.5160 -49.5160 -49.5159 -49.5159 -49.5139 -49.5139 -49.5139 -49.5139 -49.2318 -49.2318 -49.2318 -49.2318 -49.2075 -49.2075 -49.2074 -49.2074 -23.8359 -23.8359 -23.8349 -23.8349 -23.8280 -23.8280 -23.8265 -23.8265 -23.8109 -23.8109 -23.7934 -23.7934 -23.6013 -23.6013 -23.6003 -23.6003 -23.5433 -23.5433 -23.5416 -23.5416 -16.2149 -16.2149 -16.2101 -16.2101 -16.1630 -16.1630 -16.1381 -16.1381 -16.1304 -16.1304 -16.1097 -16.1097 -16.0912 -16.0912 -16.0685 -16.0685 -16.0637 -16.0637 -16.0540 -16.0540 -16.0433 -16.0433 -16.0159 -16.0159 -15.9826 -15.9826 -15.9583 -15.9583 -15.8676 -15.8676 -15.8569 -15.8569 -15.8263 -15.8263 -15.8178 -15.8178 -15.7641 -15.7641 -15.7609 -15.7609 5.3452 5.3452 6.0351 6.0351 6.2156 6.2156 6.3433 6.3433 6.8010 6.8010 6.8360 6.8360 8.1559 8.1559 8.4176 8.4176 8.6527 8.6527 8.8613 8.8613 9.2300 9.2300 9.6543 9.6543 10.1265 10.1265 10.3971 10.3971 10.4366 10.4366 10.7986 10.7986 10.8952 10.8952 10.9763 10.9763 11.0550 11.0550 11.1056 11.1056 11.1823 11.1823 11.3207 11.3207 11.3542 11.3542 11.4676 11.4676 11.6233 11.6233 11.7278 11.7278 11.7919 11.7919 11.9134 11.9134 12.0469 12.0469 12.2016 12.2016 12.5775 12.5775 12.6748 12.6748 12.7663 12.7663 12.9132 12.9132 12.9654 12.9654 13.1270 13.1270 13.3957 13.3957 13.5250 13.5250 13.8945 13.8945 13.9768 13.9768 14.1839 14.1839 14.3979 14.3979 14.4612 14.4612 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 0.9952 0.9952 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9859 ev ! total energy = -1282.19785550 Ry Harris-Foulkes estimate = -1282.19785550 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -259.41142967 Ry hartree contribution = 174.58865144 Ry xc contribution = -431.27256345 Ry ewald contribution = -766.10141800 Ry smearing contrib. (-TS) = -0.00109583 Ry convergence has been achieved in 10 iterations Writing output data file Hf5Al3.save init_run : 6.05s CPU 6.35s WALL ( 1 calls) electrons : 168.53s CPU 171.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.51s CPU 5.72s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 147.29s CPU 148.70s WALL ( 11 calls) sum_band : 18.68s CPU 19.62s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 2.52s CPU 3.38s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.48s WALL ( 276 calls) cegterg : 138.78s CPU 140.14s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.66s CPU 2.66s WALL ( 132 calls) addusdens : 1.05s CPU 1.89s WALL ( 11 calls) Called by *egterg: h_psi : 79.04s CPU 79.69s WALL ( 640 calls) s_psi : 14.59s CPU 14.56s WALL ( 640 calls) g_psi : 0.15s CPU 0.16s WALL ( 496 calls) cdiaghg : 31.96s CPU 32.36s WALL ( 616 calls) cegterg:over : 6.47s CPU 6.50s WALL ( 496 calls) cegterg:upda : 5.47s CPU 5.46s WALL ( 496 calls) cegterg:last : 1.94s CPU 1.96s WALL ( 132 calls) cdiaghg:chol : 2.10s CPU 2.13s WALL ( 616 calls) cdiaghg:inve : 1.66s CPU 1.66s WALL ( 616 calls) cdiaghg:para : 2.94s CPU 3.06s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 57.44s CPU 57.83s WALL ( 640 calls) h_psi:vnl : 21.25s CPU 21.46s WALL ( 640 calls) add_vuspsi : 11.33s CPU 11.43s WALL ( 640 calls) General routines calbec : 13.47s CPU 13.57s WALL ( 772 calls) fft : 0.20s CPU 0.19s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 63.58s CPU 63.81s WALL ( 286452 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 18.82s CPU 19.31s WALL ( 286875 calls) PWSCF : 2m59.74s CPU 3m 7.24s WALL This run was terminated on: 19:18:10 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=