Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:34:23 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 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 62 62 16 2328 2328 324 Max 63 63 17 2331 2331 331 Sum 4483 4483 1213 167667 167667 23573 bravais-lattice index = 14 lattice parameter (alat) = 14.2429 a.u. unit-cell volume = 1733.9804 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.242865 celldm(2)= 1.000000 celldm(3)= 0.692981 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 0.692981 ) 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 1.443040 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 ) ( 0.3464906 ) 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 0.2886081), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5772162), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2886081), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5772162), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2886081), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5772162), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2886081), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5772162), 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: 167667 G-vectors FFT dimensions: ( 81, 81, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 596, 172) NL pseudopotentials 1.93 Mb ( 298, 424) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2330) G-vector shells 0.01 Mb ( 1154) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.26 Mb ( 596, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.23 Mb ( 424, 2, 172) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 142.87642, renormalised to 144.00000 Starting wfc are 48 randomized atomic wfcs + 124 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 total cpu time spent up to now is 45.4 secs total energy = -1223.86479764 Ry Harris-Foulkes estimate = -1225.56125065 Ry estimated scf accuracy < 2.11003679 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 5.7 total cpu time spent up to now is 70.4 secs total energy = -1217.83921654 Ry Harris-Foulkes estimate = -1232.65404290 Ry estimated scf accuracy < 96.19197042 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 6.0 total cpu time spent up to now is 96.2 secs total energy = -1225.03933054 Ry Harris-Foulkes estimate = -1225.46756002 Ry estimated scf accuracy < 2.94263427 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.2 total cpu time spent up to now is 109.0 secs total energy = -1225.25770632 Ry Harris-Foulkes estimate = -1225.31779012 Ry estimated scf accuracy < 0.21325297 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 6.7 total cpu time spent up to now is 128.0 secs total energy = -1225.27612085 Ry Harris-Foulkes estimate = -1225.29251366 Ry estimated scf accuracy < 0.07076232 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 3.1 total cpu time spent up to now is 140.8 secs total energy = -1225.27740235 Ry Harris-Foulkes estimate = -1225.28109276 Ry estimated scf accuracy < 0.00933556 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 7.0 total cpu time spent up to now is 162.9 secs total energy = -1225.28057924 Ry Harris-Foulkes estimate = -1225.28092117 Ry estimated scf accuracy < 0.00186095 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.9 total cpu time spent up to now is 175.2 secs total energy = -1225.28052323 Ry Harris-Foulkes estimate = -1225.28066689 Ry estimated scf accuracy < 0.00055184 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 4.8 total cpu time spent up to now is 191.4 secs total energy = -1225.28063414 Ry Harris-Foulkes estimate = -1225.28064734 Ry estimated scf accuracy < 0.00007427 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 4.2 total cpu time spent up to now is 205.2 secs total energy = -1225.28064315 Ry Harris-Foulkes estimate = -1225.28064352 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 6.0 total cpu time spent up to now is 225.0 secs total energy = -1225.28064394 Ry Harris-Foulkes estimate = -1225.28064424 Ry estimated scf accuracy < 0.00000105 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20999 PWs) bands (ev): -44.3524 -44.3524 -44.3231 -44.3231 -44.3231 -44.3231 -44.3193 -44.3193 -44.3069 -44.3069 -44.3069 -44.3069 -43.8580 -43.8580 -43.8580 -43.8580 -43.7222 -43.7222 -43.7218 -43.7218 -21.0564 -21.0564 -21.0493 -21.0493 -21.0401 -21.0401 -21.0278 -21.0278 -21.0113 -21.0113 -20.9386 -20.9386 -20.7227 -20.7227 -20.7222 -20.7222 -20.5500 -20.5500 -20.5137 -20.5137 -20.4500 -20.4500 -20.4251 -20.4251 -20.4251 -20.4251 -20.4212 -20.4212 -20.3704 -20.3704 -20.3492 -20.3492 -20.3334 -20.3334 -20.3177 -20.3177 -20.2848 -20.2848 -20.2753 -20.2753 -20.2707 -20.2707 -20.2394 -20.2394 -20.0768 -20.0768 -20.0751 -20.0751 -19.9772 -19.9772 -19.9667 -19.9667 -19.8576 -19.8576 -19.8524 -19.8524 -19.4857 -19.4857 -19.4856 -19.4856 1.7103 1.7103 3.3553 3.3553 3.3598 3.3598 4.8444 4.8444 4.8446 4.8446 5.2062 5.2062 7.4292 7.4292 8.0763 8.0763 8.7957 8.7957 8.8312 8.8312 8.8351 8.8351 9.3710 9.3710 9.4056 9.4056 9.4791 9.4791 9.4920 9.4920 10.3816 10.3816 10.4508 10.4508 10.9158 10.9158 10.9266 10.9266 11.1175 11.1175 11.1208 11.1208 11.3214 11.3214 11.3477 11.3477 11.3675 11.3675 11.4680 11.4680 11.5304 11.5304 11.5385 11.5385 11.6022 11.6022 11.8155 11.8155 12.1599 12.1599 12.2840 12.2840 12.2896 12.2896 12.6725 12.6725 12.6862 12.6862 12.6899 12.6899 13.1242 13.1242 13.1406 13.1406 13.2967 13.2967 13.6072 13.6072 13.7587 13.7587 13.7726 13.7726 14.3056 14.3056 14.3230 14.3230 14.3235 14.3236 14.3506 14.3506 14.7119 14.7127 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 0.9887 0.9887 0.9697 0.9697 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 20932 PWs) bands (ev): -44.3492 -44.3492 -44.3225 -44.3225 -44.3215 -44.3215 -44.3215 -44.3215 -44.3085 -44.3085 -44.3085 -44.3085 -43.8452 -43.8452 -43.8452 -43.8452 -43.7353 -43.7353 -43.7349 -43.7349 -21.0546 -21.0546 -21.0476 -21.0476 -21.0310 -21.0310 -21.0294 -21.0294 -21.0166 -21.0166 -20.9475 -20.9475 -20.6759 -20.6759 -20.6752 -20.6752 -20.5491 -20.5491 -20.5145 -20.5145 -20.4486 -20.4486 -20.4381 -20.4381 -20.4145 -20.4145 -20.4133 -20.4133 -20.3598 -20.3598 -20.3585 -20.3585 -20.3358 -20.3358 -20.3053 -20.3053 -20.2930 -20.2930 -20.2808 -20.2808 -20.2670 -20.2670 -20.2423 -20.2423 -20.0514 -20.0514 -20.0508 -20.0508 -19.9663 -19.9663 -19.9564 -19.9564 -19.8694 -19.8694 -19.8638 -19.8638 -19.5658 -19.5658 -19.5657 -19.5657 1.9240 1.9240 3.4976 3.4976 3.5019 3.5019 4.5692 4.5692 4.7493 4.7493 4.7500 4.7500 7.6738 7.6738 8.2192 8.2192 8.2382 8.2382 8.6959 8.6959 9.0492 9.0492 9.1966 9.1966 9.2455 9.2455 10.2129 10.2129 10.2237 10.2237 10.4167 10.4167 10.4868 10.4868 10.5120 10.5120 10.8181 10.8181 10.9849 10.9849 11.1282 11.1282 11.1292 11.1292 11.1960 11.1960 11.2924 11.2924 11.3451 11.3451 11.6028 11.6028 11.6112 11.6112 11.8177 11.8177 12.0828 12.0828 12.0828 12.0828 12.3975 12.3975 12.5252 12.5252 12.7745 12.7745 12.7871 12.7871 12.9188 12.9188 12.9285 12.9285 13.1374 13.1374 13.1531 13.1531 13.7975 13.7975 13.8059 13.8059 14.1002 14.1002 14.2629 14.2629 14.2753 14.2753 14.2807 14.2807 14.3050 14.3050 14.6552 14.6552 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 0.0465 0.0465 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5772 ( 20944 PWs) bands (ev): -44.3410 -44.3410 -44.3307 -44.3307 -44.3175 -44.3175 -44.3175 -44.3175 -44.3125 -44.3125 -44.3125 -44.3125 -43.8116 -43.8116 -43.8114 -43.8114 -43.7696 -43.7696 -43.7693 -43.7693 -21.0483 -21.0483 -21.0410 -21.0410 -21.0391 -21.0391 -21.0290 -21.0290 -21.0029 -21.0029 -20.9716 -20.9716 -20.5917 -20.5917 -20.5839 -20.5839 -20.5524 -20.5524 -20.5280 -20.5280 -20.4498 -20.4498 -20.4482 -20.4482 -20.3981 -20.3981 -20.3799 -20.3799 -20.3778 -20.3778 -20.3480 -20.3480 -20.3389 -20.3389 -20.3325 -20.3325 -20.2808 -20.2808 -20.2715 -20.2715 -20.2650 -20.2650 -20.2568 -20.2568 -19.9512 -19.9512 -19.9505 -19.9505 -19.9371 -19.9371 -19.9288 -19.9288 -19.9000 -19.9000 -19.8933 -19.8933 -19.7596 -19.7596 -19.7590 -19.7590 2.5402 2.5402 3.4814 3.4814 3.8893 3.8893 3.8929 3.8929 4.3933 4.3933 4.3955 4.3955 8.0953 8.0953 8.1147 8.1147 8.3565 8.3565 8.5857 8.5857 8.6158 8.6158 9.3539 9.3539 9.6166 9.6166 9.6446 9.6446 10.4873 10.4873 10.5044 10.5044 10.5735 10.5735 10.6280 10.6280 10.7180 10.7180 10.7335 10.7335 11.2612 11.2612 11.2710 11.2710 11.3239 11.3239 11.3458 11.3458 11.4082 11.4082 11.7690 11.7690 11.7780 11.7780 11.8011 11.8011 11.8996 11.8996 11.9049 11.9049 12.7982 12.7982 12.9549 12.9549 12.9778 12.9778 13.0717 13.0717 13.1066 13.1066 13.1191 13.1191 13.1735 13.1735 13.1878 13.1878 13.9596 13.9596 13.9655 13.9655 14.1992 14.1992 14.2163 14.2163 14.3037 14.3037 14.3107 14.3107 14.4384 14.4384 14.4477 14.4477 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20935 PWs) bands (ev): -44.3522 -44.3522 -44.3232 -44.3232 -44.3231 -44.3231 -44.3193 -44.3193 -44.3070 -44.3070 -44.3069 -44.3069 -43.8580 -43.8580 -43.8580 -43.8580 -43.7221 -43.7221 -43.7218 -43.7218 -21.0567 -21.0567 -21.0500 -21.0500 -21.0408 -21.0408 -21.0281 -21.0281 -21.0098 -21.0098 -20.9377 -20.9377 -20.7228 -20.7228 -20.7226 -20.7226 -20.5449 -20.5449 -20.5185 -20.5185 -20.4522 -20.4522 -20.4244 -20.4244 -20.4224 -20.4224 -20.4191 -20.4191 -20.3711 -20.3711 -20.3489 -20.3489 -20.3454 -20.3454 -20.3137 -20.3137 -20.2837 -20.2837 -20.2770 -20.2770 -20.2620 -20.2620 -20.2408 -20.2408 -20.0767 -20.0767 -20.0752 -20.0752 -19.9760 -19.9760 -19.9694 -19.9694 -19.8570 -19.8570 -19.8531 -19.8531 -19.4857 -19.4857 -19.4857 -19.4857 1.8939 1.8939 3.0702 3.0702 3.2856 3.2856 4.7315 4.7315 4.9217 4.9217 5.2680 5.2680 7.7265 7.7265 8.1772 8.1772 8.4501 8.4501 8.8735 8.8735 9.1208 9.1208 9.4187 9.4187 9.4594 9.4594 9.6840 9.6840 9.7526 9.7526 10.1590 10.1590 10.3708 10.3708 10.4842 10.4842 10.7777 10.7777 10.9781 10.9781 11.1269 11.1269 11.1768 11.1768 11.1970 11.1970 11.2152 11.2152 11.3441 11.3441 11.5532 11.5532 11.8530 11.8530 11.9108 11.9108 11.9809 11.9809 12.0839 12.0839 12.1262 12.1262 12.4032 12.4032 12.6326 12.6326 12.8046 12.8046 12.8102 12.8102 13.0692 13.0692 13.1814 13.1814 13.5807 13.5807 13.6522 13.6522 13.6750 13.6750 13.7248 13.7248 14.1859 14.1859 14.1947 14.1947 14.2982 14.2982 14.4097 14.4097 14.4184 14.4184 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 0.9994 0.9994 0.0053 0.0053 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 20951 PWs) bands (ev): -44.3491 -44.3491 -44.3225 -44.3225 -44.3217 -44.3217 -44.3215 -44.3215 -44.3085 -44.3085 -44.3085 -44.3085 -43.8452 -43.8452 -43.8452 -43.8452 -43.7353 -43.7353 -43.7350 -43.7350 -21.0549 -21.0549 -21.0480 -21.0480 -21.0313 -21.0313 -21.0299 -21.0299 -21.0153 -21.0153 -20.9468 -20.9468 -20.6762 -20.6762 -20.6752 -20.6752 -20.5438 -20.5438 -20.5187 -20.5187 -20.4530 -20.4530 -20.4364 -20.4364 -20.4128 -20.4128 -20.4117 -20.4117 -20.3612 -20.3612 -20.3546 -20.3546 -20.3452 -20.3452 -20.3041 -20.3041 -20.2950 -20.2950 -20.2793 -20.2793 -20.2605 -20.2605 -20.2438 -20.2438 -20.0513 -20.0513 -20.0506 -20.0506 -19.9650 -19.9650 -19.9587 -19.9587 -19.8687 -19.8687 -19.8646 -19.8646 -19.5658 -19.5658 -19.5657 -19.5657 2.1028 2.1028 3.2313 3.2313 3.4268 3.4268 4.6465 4.6465 4.6516 4.6516 4.8003 4.8003 7.8216 7.8216 8.1407 8.1407 8.2141 8.2141 8.5950 8.5950 9.3291 9.3291 9.4759 9.4759 9.5918 9.5918 10.0234 10.0234 10.0851 10.0851 10.2773 10.2773 10.4058 10.4058 10.6015 10.6015 10.7346 10.7346 10.8931 10.8931 10.9612 10.9612 11.1327 11.1327 11.1643 11.1643 11.2028 11.2028 11.3197 11.3197 11.6214 11.6214 11.7984 11.7984 11.8976 11.8976 12.1814 12.1814 12.2009 12.2009 12.3704 12.3704 12.5232 12.5232 12.7428 12.7428 12.7878 12.7878 12.8417 12.8417 13.1048 13.1048 13.1521 13.1521 13.3590 13.3590 13.6083 13.6083 13.7384 13.7384 14.0651 14.0651 14.0950 14.0950 14.1164 14.1164 14.2380 14.2380 14.3760 14.3760 14.5476 14.5478 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 0.3335 0.3335 0.0180 0.0180 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5772 ( 20963 PWs) bands (ev): -44.3409 -44.3409 -44.3307 -44.3307 -44.3176 -44.3176 -44.3175 -44.3175 -44.3125 -44.3125 -44.3125 -44.3125 -43.8115 -43.8115 -43.8114 -43.8114 -43.7696 -43.7696 -43.7693 -43.7693 -21.0486 -21.0486 -21.0407 -21.0407 -21.0394 -21.0394 -21.0282 -21.0282 -21.0031 -21.0031 -20.9714 -20.9714 -20.5902 -20.5902 -20.5837 -20.5837 -20.5484 -20.5484 -20.5303 -20.5303 -20.4545 -20.4545 -20.4520 -20.4520 -20.3945 -20.3945 -20.3806 -20.3806 -20.3730 -20.3730 -20.3496 -20.3496 -20.3435 -20.3435 -20.3335 -20.3335 -20.2808 -20.2808 -20.2702 -20.2702 -20.2621 -20.2621 -20.2577 -20.2577 -19.9510 -19.9510 -19.9505 -19.9505 -19.9358 -19.9358 -19.9303 -19.9303 -19.8989 -19.8989 -19.8942 -19.8942 -19.7594 -19.7594 -19.7590 -19.7590 2.7040 2.7040 3.6018 3.6018 3.6802 3.6802 3.8407 3.8407 4.2898 4.2898 4.3198 4.3198 7.8971 7.8971 8.1109 8.1109 8.3459 8.3459 8.4719 8.4719 9.1937 9.1937 9.4694 9.4694 9.6938 9.6938 9.9618 9.9618 10.0544 10.0544 10.2900 10.2900 10.5058 10.5058 10.6184 10.6184 10.7388 10.7388 10.9853 10.9853 11.2126 11.2126 11.2721 11.2721 11.3044 11.3044 11.3422 11.3422 11.4711 11.4711 11.6902 11.6902 11.9182 11.9182 11.9790 11.9790 12.0817 12.0817 12.1855 12.1855 12.8304 12.8304 12.9042 12.9042 12.9198 12.9198 12.9626 12.9626 13.0942 13.0942 13.1607 13.1607 13.2422 13.2422 13.3358 13.3358 13.6541 13.6541 13.7377 13.7377 13.9494 13.9494 13.9890 13.9890 14.1537 14.1537 14.1898 14.1898 14.2125 14.2125 14.2591 14.2591 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20932 PWs) bands (ev): -44.3521 -44.3521 -44.3234 -44.3234 -44.3231 -44.3231 -44.3193 -44.3193 -44.3070 -44.3070 -44.3069 -44.3069 -43.8580 -43.8580 -43.8580 -43.8580 -43.7220 -43.7220 -43.7219 -43.7219 -21.0570 -21.0570 -21.0507 -21.0507 -21.0415 -21.0415 -21.0284 -21.0284 -21.0084 -21.0084 -20.9368 -20.9368 -20.7232 -20.7232 -20.7227 -20.7227 -20.5369 -20.5369 -20.5260 -20.5260 -20.4537 -20.4537 -20.4241 -20.4241 -20.4203 -20.4203 -20.4168 -20.4168 -20.3716 -20.3716 -20.3602 -20.3602 -20.3412 -20.3412 -20.3134 -20.3134 -20.2817 -20.2817 -20.2796 -20.2796 -20.2544 -20.2544 -20.2425 -20.2425 -20.0766 -20.0766 -20.0754 -20.0754 -19.9737 -19.9737 -19.9731 -19.9731 -19.8560 -19.8560 -19.8543 -19.8543 -19.4857 -19.4857 -19.4857 -19.4857 2.2552 2.2552 2.6108 2.6108 3.2221 3.2221 4.6326 4.6326 4.9605 4.9605 5.3670 5.3670 7.8872 7.8872 8.3563 8.3563 8.7894 8.7894 8.8494 8.8494 8.9057 8.9057 9.4179 9.4179 9.4724 9.4724 9.6977 9.6977 9.9897 9.9897 10.1760 10.1760 10.2502 10.2502 10.2732 10.2732 10.4265 10.4265 10.8341 10.8341 11.0556 11.0556 11.0842 11.0842 11.3003 11.3003 11.3580 11.3580 11.4141 11.4141 11.4799 11.4799 11.5169 11.5169 12.0241 12.0241 12.1619 12.1619 12.1650 12.1650 12.2301 12.2301 12.4476 12.4476 12.7178 12.7178 12.8997 12.8997 12.9073 12.9073 12.9599 12.9599 13.2354 13.2354 13.3753 13.3753 13.6554 13.6554 13.8809 13.8809 14.0125 14.0125 14.0327 14.0327 14.1285 14.1285 14.1706 14.1706 14.2218 14.2218 14.2486 14.2486 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 0.7595 0.7595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 20958 PWs) bands (ev): -44.3489 -44.3489 -44.3225 -44.3225 -44.3218 -44.3218 -44.3216 -44.3216 -44.3085 -44.3085 -44.3085 -44.3085 -43.8452 -43.8452 -43.8452 -43.8452 -43.7352 -43.7352 -43.7351 -43.7351 -21.0551 -21.0551 -21.0484 -21.0484 -21.0318 -21.0318 -21.0303 -21.0303 -21.0141 -21.0141 -20.9461 -20.9461 -20.6764 -20.6764 -20.6753 -20.6753 -20.5354 -20.5354 -20.5257 -20.5257 -20.4572 -20.4572 -20.4351 -20.4351 -20.4119 -20.4119 -20.4093 -20.4093 -20.3620 -20.3620 -20.3547 -20.3547 -20.3493 -20.3493 -20.3049 -20.3049 -20.2959 -20.2959 -20.2782 -20.2782 -20.2546 -20.2546 -20.2454 -20.2454 -20.0512 -20.0512 -20.0505 -20.0505 -19.9629 -19.9629 -19.9617 -19.9617 -19.8675 -19.8675 -19.8658 -19.8658 -19.5658 -19.5658 -19.5657 -19.5657 2.4552 2.4552 2.7921 2.7921 3.3636 3.3636 4.5650 4.5650 4.7029 4.7029 4.8625 4.8625 7.7067 7.7067 8.2157 8.2157 8.5613 8.5613 8.6681 8.6681 9.1598 9.1598 9.5246 9.5246 9.7952 9.7952 10.0623 10.0623 10.2352 10.2352 10.2610 10.2610 10.3206 10.3206 10.4088 10.4088 10.5790 10.5790 10.6616 10.6616 11.0522 11.0522 11.1098 11.1098 11.1731 11.1731 11.2289 11.2289 11.4676 11.4676 11.4682 11.4682 11.7245 11.7245 12.2614 12.2614 12.3072 12.3072 12.3320 12.3320 12.3505 12.3505 12.4822 12.4822 12.7034 12.7034 12.7800 12.7800 12.8225 12.8225 13.0924 13.0924 13.2029 13.2029 13.3024 13.3024 13.7354 13.7354 13.8236 13.8236 13.8607 13.8607 13.8937 13.8937 14.0852 14.0852 14.2323 14.2323 14.2634 14.2634 14.2965 14.2965 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 0.9009 0.9009 0.0316 0.0316 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5772 ( 21002 PWs) bands (ev): -44.3408 -44.3408 -44.3307 -44.3307 -44.3177 -44.3177 -44.3175 -44.3175 -44.3126 -44.3126 -44.3126 -44.3126 -43.8115 -43.8115 -43.8115 -43.8115 -43.7695 -43.7695 -43.7694 -43.7694 -21.0488 -21.0488 -21.0405 -21.0405 -21.0396 -21.0396 -21.0274 -21.0274 -21.0033 -21.0033 -20.9711 -20.9711 -20.5880 -20.5880 -20.5844 -20.5844 -20.5416 -20.5416 -20.5349 -20.5349 -20.4609 -20.4609 -20.4540 -20.4540 -20.3906 -20.3906 -20.3808 -20.3808 -20.3681 -20.3681 -20.3526 -20.3526 -20.3475 -20.3475 -20.3343 -20.3343 -20.2810 -20.2810 -20.2691 -20.2691 -20.2591 -20.2591 -20.2587 -20.2587 -19.9509 -19.9509 -19.9503 -19.9503 -19.9340 -19.9340 -19.9323 -19.9323 -19.8974 -19.8974 -19.8956 -19.8956 -19.7593 -19.7593 -19.7590 -19.7590 3.0309 3.0309 3.3009 3.3009 3.7354 3.7354 3.9013 3.9013 4.0550 4.0550 4.2536 4.2536 7.7348 7.7348 8.1534 8.1534 8.5170 8.5170 8.6521 8.6521 9.0136 9.0136 9.4678 9.4678 9.8875 9.8875 10.0927 10.0927 10.2138 10.2138 10.2477 10.2477 10.3000 10.3000 10.4326 10.4326 10.9453 10.9453 11.0281 11.0281 11.1126 11.1126 11.3024 11.3024 11.3478 11.3478 11.3801 11.3801 11.6085 11.6085 11.6772 11.6772 11.9941 11.9941 12.2623 12.2623 12.3950 12.3950 12.4806 12.4806 12.5500 12.5500 12.6892 12.6892 12.9002 12.9002 12.9776 12.9776 13.1207 13.1207 13.2402 13.2402 13.2937 13.2937 13.3305 13.3305 13.4055 13.4055 13.6157 13.6157 13.7600 13.7600 13.8003 13.8003 13.8782 13.8782 14.1238 14.1238 14.1361 14.1361 14.2246 14.2246 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 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20928 PWs) bands (ev): -44.3521 -44.3521 -44.3233 -44.3233 -44.3232 -44.3232 -44.3193 -44.3193 -44.3070 -44.3070 -44.3069 -44.3069 -43.8580 -43.8580 -43.8580 -43.8580 -43.7220 -43.7220 -43.7219 -43.7219 -21.0570 -21.0570 -21.0507 -21.0507 -21.0415 -21.0415 -21.0284 -21.0284 -21.0084 -21.0084 -20.9368 -20.9368 -20.7232 -20.7232 -20.7227 -20.7227 -20.5373 -20.5373 -20.5254 -20.5254 -20.4537 -20.4537 -20.4239 -20.4239 -20.4205 -20.4205 -20.4167 -20.4167 -20.3717 -20.3717 -20.3610 -20.3610 -20.3415 -20.3415 -20.3113 -20.3113 -20.2827 -20.2827 -20.2795 -20.2795 -20.2547 -20.2547 -20.2424 -20.2424 -20.0765 -20.0765 -20.0755 -20.0755 -19.9744 -19.9744 -19.9724 -19.9724 -19.8560 -19.8560 -19.8543 -19.8543 -19.4857 -19.4857 -19.4857 -19.4857 2.2145 2.2145 2.7244 2.7244 3.1355 3.1355 4.5711 4.5711 5.1082 5.1082 5.2982 5.2982 8.2008 8.2008 8.2479 8.2479 8.3652 8.3652 8.7710 8.7710 9.1933 9.1933 9.3058 9.3058 9.4931 9.4931 9.7435 9.7435 9.8989 9.8989 10.0145 10.0145 10.4191 10.4191 10.5198 10.5198 10.5424 10.5424 10.7643 10.7643 10.8602 10.8602 11.1532 11.1532 11.2731 11.2731 11.3166 11.3166 11.3780 11.3780 11.5882 11.5882 11.6452 11.6452 11.8374 11.8374 12.1607 12.1607 12.1831 12.1831 12.2225 12.2225 12.4942 12.4942 12.6796 12.6796 12.8396 12.8396 12.9372 12.9372 13.0577 13.0577 13.3080 13.3080 13.3410 13.3410 13.4966 13.4966 13.6899 13.6899 13.9247 13.9247 14.1731 14.1731 14.1845 14.1845 14.3200 14.3200 14.3709 14.3709 14.3885 14.3886 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 0.9812 0.9812 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2886 ( 20952 PWs) bands (ev): -44.3489 -44.3489 -44.3225 -44.3225 -44.3217 -44.3217 -44.3216 -44.3216 -44.3085 -44.3085 -44.3085 -44.3085 -43.8452 -43.8452 -43.8452 -43.8452 -43.7352 -43.7352 -43.7351 -43.7351 -21.0551 -21.0551 -21.0484 -21.0484 -21.0317 -21.0317 -21.0304 -21.0304 -21.0141 -21.0141 -20.9461 -20.9461 -20.6763 -20.6763 -20.6755 -20.6755 -20.5360 -20.5360 -20.5249 -20.5249 -20.4574 -20.4574 -20.4351 -20.4351 -20.4120 -20.4120 -20.4092 -20.4092 -20.3619 -20.3619 -20.3555 -20.3555 -20.3491 -20.3491 -20.3031 -20.3031 -20.2966 -20.2966 -20.2787 -20.2787 -20.2548 -20.2548 -20.2454 -20.2454 -20.0511 -20.0511 -20.0505 -20.0505 -19.9634 -19.9634 -19.9612 -19.9612 -19.8676 -19.8676 -19.8657 -19.8657 -19.5658 -19.5658 -19.5657 -19.5657 2.4145 2.4145 2.9045 2.9045 3.2816 3.2816 4.4876 4.4876 4.8202 4.8202 4.8354 4.8354 7.8797 7.8797 8.1101 8.1101 8.4651 8.4651 8.5789 8.5789 9.2784 9.2784 9.4200 9.4200 9.9062 9.9062 9.9429 9.9429 10.0438 10.0438 10.3227 10.3227 10.4936 10.4936 10.5080 10.5080 10.6609 10.6609 10.8420 10.8420 10.8886 10.8886 11.0057 11.0057 11.1718 11.1718 11.2350 11.2350 11.3214 11.3214 11.6194 11.6194 11.8437 11.8437 12.0301 12.0301 12.3302 12.3302 12.3425 12.3425 12.3600 12.3600 12.5704 12.5704 12.6394 12.6394 12.7617 12.7617 12.8238 12.8238 13.0778 13.0778 13.1701 13.1701 13.3651 13.3651 13.6633 13.6633 13.7536 13.7536 13.9513 13.9513 14.0003 14.0003 14.0701 14.0701 14.2045 14.2045 14.3603 14.3605 14.4043 14.4043 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 0.9990 0.9990 0.1112 0.1112 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 k = 0.2500 0.4330 0.5772 ( 20960 PWs) bands (ev): -44.3408 -44.3408 -44.3307 -44.3307 -44.3176 -44.3176 -44.3176 -44.3176 -44.3126 -44.3126 -44.3126 -44.3126 -43.8115 -43.8115 -43.8114 -43.8114 -43.7695 -43.7695 -43.7694 -43.7694 -21.0488 -21.0488 -21.0405 -21.0405 -21.0396 -21.0396 -21.0274 -21.0274 -21.0033 -21.0033 -20.9711 -20.9711 -20.5878 -20.5878 -20.5846 -20.5846 -20.5421 -20.5421 -20.5342 -20.5342 -20.4611 -20.4611 -20.4541 -20.4541 -20.3905 -20.3905 -20.3804 -20.3804 -20.3684 -20.3684 -20.3527 -20.3527 -20.3475 -20.3475 -20.3343 -20.3343 -20.2807 -20.2807 -20.2693 -20.2693 -20.2593 -20.2593 -20.2585 -20.2585 -19.9509 -19.9509 -19.9503 -19.9503 -19.9343 -19.9343 -19.9320 -19.9320 -19.8975 -19.8975 -19.8955 -19.8955 -19.7593 -19.7593 -19.7590 -19.7590 2.9882 2.9882 3.4151 3.4151 3.6691 3.6691 3.8623 3.8623 4.1470 4.1470 4.1854 4.1854 7.8435 7.8435 8.2331 8.2331 8.4283 8.4283 8.5897 8.5897 8.9179 8.9179 9.3622 9.3622 9.8218 9.8218 10.1124 10.1124 10.2963 10.2963 10.3401 10.3401 10.3884 10.3884 10.5678 10.5678 10.8173 10.8173 11.0859 11.0859 11.1063 11.1063 11.2592 11.2592 11.3448 11.3448 11.3548 11.3548 11.5344 11.5344 11.7928 11.7928 11.9964 11.9964 12.2189 12.2189 12.3452 12.3452 12.4204 12.4204 12.6868 12.6868 12.7951 12.7951 12.8234 12.8234 12.9438 12.9438 12.9615 12.9615 13.0893 13.0893 13.2679 13.2679 13.3631 13.3631 13.5621 13.5621 13.6842 13.6842 13.7749 13.7749 13.9667 13.9667 14.0109 14.0109 14.0329 14.0329 14.0856 14.0856 14.1854 14.1854 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 0.9684 0.9684 0.0106 0.0106 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 the Fermi energy is 12.7334 ev ! total energy = -1225.28064407 Ry Harris-Foulkes estimate = -1225.28064407 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -449.93962674 Ry hartree contribution = 273.69672812 Ry xc contribution = -184.05516118 Ry ewald contribution = -864.98200461 Ry smearing contrib. (-TS) = -0.00057965 Ry convergence has been achieved in 12 iterations Writing output data file Ti5Ge3.save init_run : 4.13s CPU 4.37s WALL ( 1 calls) electrons : 229.30s CPU 233.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.82s CPU 4.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 208.11s CPU 211.81s WALL ( 12 calls) sum_band : 19.88s CPU 20.12s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.22s CPU 1.23s WALL ( 13 calls) mix_rho : 0.07s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 300 calls) cegterg : 202.88s CPU 206.45s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.18s WALL ( 144 calls) addusdens : 0.08s CPU 0.08s WALL ( 12 calls) Called by *egterg: h_psi : 116.56s CPU 118.17s WALL ( 913 calls) s_psi : 6.16s CPU 6.12s WALL ( 913 calls) g_psi : 0.23s CPU 0.20s WALL ( 757 calls) cdiaghg : 55.90s CPU 56.12s WALL ( 901 calls) cegterg:over : 10.84s CPU 10.83s WALL ( 757 calls) cegterg:upda : 8.31s CPU 8.28s WALL ( 757 calls) cegterg:last : 4.14s CPU 4.17s WALL ( 175 calls) cdiaghg:chol : 2.53s CPU 2.62s WALL ( 901 calls) cdiaghg:inve : 2.18s CPU 2.14s WALL ( 901 calls) cdiaghg:para : 4.39s CPU 4.48s WALL ( 1802 calls) Called by h_psi: h_psi:vloc : 95.31s CPU 96.69s WALL ( 913 calls) h_psi:vnl : 20.85s CPU 21.07s WALL ( 913 calls) add_vuspsi : 10.06s CPU 10.31s WALL ( 913 calls) General routines calbec : 14.04s CPU 14.04s WALL ( 1057 calls) fft : 0.16s CPU 0.15s WALL ( 243 calls) fftw : 107.49s CPU 109.04s WALL ( 362820 calls) Parallel routines fft_scatter : 60.48s CPU 61.83s WALL ( 363063 calls) PWSCF : 4m 2.05s CPU 4m 8.53s WALL This run was terminated on: 22:38:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=