Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:46 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 83 80 22 2978 2876 417 Max 84 81 23 2981 2892 421 Sum 2989 2905 805 107227 103811 15065 bravais-lattice index = 14 lattice parameter (alat) = 11.4916 a.u. unit-cell volume = 1073.0794 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 11.491647 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 107227 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 734, 134) NL pseudopotentials 1.84 Mb ( 367, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2979) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.00 Mb ( 734, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.34 Mb ( 328, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 111.10434, renormalised to 112.00000 Starting wfc are 32 randomized atomic wfcs + 102 random wfc total cpu time spent up to now is 4.7 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 43.0 secs total energy = -969.63800586 Ry Harris-Foulkes estimate = -974.43258532 Ry estimated scf accuracy < 5.90017855 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 5.2 total cpu time spent up to now is 68.2 secs total energy = -969.24084972 Ry Harris-Foulkes estimate = -978.45127970 Ry estimated scf accuracy < 25.06721676 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 82.9 secs total energy = -973.26920511 Ry Harris-Foulkes estimate = -973.33913681 Ry estimated scf accuracy < 0.18924348 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 7.5 total cpu time spent up to now is 103.7 secs total energy = -973.30697016 Ry Harris-Foulkes estimate = -973.31224407 Ry estimated scf accuracy < 0.03027846 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.70E-05, avg # of iterations = 9.3 total cpu time spent up to now is 122.3 secs total energy = -973.30188714 Ry Harris-Foulkes estimate = -973.30979109 Ry estimated scf accuracy < 0.01915219 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 6.4 total cpu time spent up to now is 140.4 secs total energy = -973.30296137 Ry Harris-Foulkes estimate = -973.30722451 Ry estimated scf accuracy < 0.01777761 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 3.8 total cpu time spent up to now is 153.5 secs total energy = -973.30476680 Ry Harris-Foulkes estimate = -973.30526587 Ry estimated scf accuracy < 0.00094742 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.46E-07, avg # of iterations = 10.5 total cpu time spent up to now is 181.9 secs total energy = -973.30508382 Ry Harris-Foulkes estimate = -973.30512047 Ry estimated scf accuracy < 0.00014768 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.1 total cpu time spent up to now is 195.2 secs total energy = -973.30509548 Ry Harris-Foulkes estimate = -973.30510280 Ry estimated scf accuracy < 0.00002923 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 209.9 secs total energy = -973.30510009 Ry Harris-Foulkes estimate = -973.30510039 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 4.8 total cpu time spent up to now is 227.8 secs total energy = -973.30510043 Ry Harris-Foulkes estimate = -973.30510050 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 3.3 total cpu time spent up to now is 240.6 secs total energy = -973.30510046 Ry Harris-Foulkes estimate = -973.30510046 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 4.9 total cpu time spent up to now is 257.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -43.3811 -43.3811 -43.3047 -43.3047 -43.2976 -43.2976 -43.2976 -43.2976 -43.2976 -43.2976 -43.2725 -43.2725 -43.2725 -43.2725 -43.2725 -43.2725 -20.1274 -20.1274 -20.1178 -20.1178 -20.1140 -20.1140 -20.1140 -20.1140 -20.1067 -20.1067 -20.1067 -20.1067 -20.0967 -20.0967 -19.8272 -19.8272 -19.5105 -19.5105 -19.5048 -19.5048 -19.5048 -19.5048 -19.4633 -19.4633 -19.4522 -19.4522 -19.4470 -19.4470 -19.4470 -19.4470 -19.3569 -19.3569 -19.3362 -19.3362 -19.3362 -19.3362 -19.2244 -19.2244 -19.2244 -19.2244 -19.2129 -19.2129 -19.2129 -19.2129 -19.1626 -19.1626 -19.1626 -19.1626 1.9442 1.9442 3.4446 3.4446 3.4455 3.4455 3.4455 3.4455 8.1167 8.1167 8.4247 8.4247 8.4247 8.4247 8.4265 8.4265 10.0684 10.0684 10.0684 10.0684 10.9073 10.9073 10.9073 10.9073 10.9124 10.9124 10.9453 10.9453 10.9475 10.9475 10.9475 10.9475 11.1461 11.1461 11.6906 11.6906 11.7455 11.7455 11.7455 11.7455 12.5772 12.5772 12.5772 12.5772 12.5776 12.5776 13.5404 13.5404 14.0322 14.0322 14.0322 14.0322 14.0585 14.0585 14.4981 14.4981 14.4981 14.4981 15.2662 15.2662 15.2662 15.2662 16.0067 16.0067 16.0067 16.0068 16.0274 16.0274 16.2331 16.2339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 12972 PWs) bands (ev): -43.3741 -43.3741 -43.3089 -43.3089 -43.2994 -43.2994 -43.2952 -43.2952 -43.2952 -43.2952 -43.2749 -43.2749 -43.2749 -43.2749 -43.2736 -43.2736 -20.1186 -20.1186 -20.1106 -20.1106 -20.1096 -20.1096 -20.1083 -20.1083 -20.0943 -20.0943 -20.0936 -20.0936 -20.0692 -20.0692 -19.8462 -19.8462 -19.5057 -19.5057 -19.5002 -19.5002 -19.4969 -19.4969 -19.4644 -19.4644 -19.4580 -19.4580 -19.4544 -19.4544 -19.4309 -19.4309 -19.3593 -19.3593 -19.3367 -19.3367 -19.3352 -19.3352 -19.2422 -19.2422 -19.2396 -19.2396 -19.2317 -19.2317 -19.2120 -19.2120 -19.1944 -19.1944 -19.1673 -19.1673 2.0720 2.0720 3.3443 3.3443 3.4470 3.4470 3.4475 3.4475 8.2921 8.2921 8.3738 8.3738 8.6158 8.6158 8.6162 8.6162 10.0472 10.0472 10.0478 10.0478 10.3364 10.3364 10.6901 10.6901 10.6901 10.6901 10.9558 10.9558 10.9581 10.9581 11.0125 11.0125 11.5291 11.5291 11.9516 11.9516 12.0164 12.0164 12.0170 12.0170 12.5062 12.5062 12.5688 12.5688 12.5699 12.5699 13.3863 13.3863 13.8864 13.8864 14.1085 14.1085 14.1313 14.1313 14.3083 14.3083 14.3119 14.3119 15.0937 15.0937 15.1005 15.1005 15.5011 15.5011 15.5046 15.5046 15.7068 15.7068 15.9108 15.9108 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 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 12962 PWs) bands (ev): -43.3571 -43.3571 -43.3258 -43.3258 -43.2974 -43.2974 -43.2890 -43.2890 -43.2890 -43.2890 -43.2812 -43.2812 -43.2812 -43.2812 -43.2759 -43.2759 -20.1044 -20.1044 -20.1019 -20.1019 -20.0969 -20.0969 -20.0940 -20.0940 -20.0818 -20.0818 -20.0744 -20.0744 -19.9981 -19.9981 -19.8984 -19.8984 -19.5019 -19.5019 -19.4893 -19.4893 -19.4848 -19.4848 -19.4737 -19.4737 -19.4667 -19.4667 -19.4657 -19.4657 -19.3787 -19.3787 -19.3574 -19.3574 -19.3261 -19.3261 -19.3197 -19.3197 -19.2861 -19.2861 -19.2825 -19.2825 -19.2702 -19.2702 -19.2633 -19.2633 -19.1999 -19.1999 -19.1796 -19.1796 2.3534 2.3534 3.1056 3.1056 3.4506 3.4506 3.4508 3.4508 8.2898 8.2898 8.7260 8.7260 9.0608 9.0608 9.0636 9.0636 9.6743 9.6743 9.9543 9.9543 9.9574 9.9574 10.2783 10.2783 10.2799 10.2799 11.0309 11.0309 11.0329 11.0329 11.1288 11.1288 11.8619 11.8619 12.2414 12.2414 12.3791 12.3791 12.3812 12.3812 12.4519 12.4519 12.5986 12.5986 12.6004 12.6004 13.1250 13.1250 13.6341 13.6341 14.0881 14.0881 14.1002 14.1002 14.1446 14.1446 14.1720 14.1720 14.7684 14.7684 14.7728 14.7728 15.1578 15.1578 15.1846 15.1846 15.1974 15.1974 15.5977 15.5977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 12972 PWs) bands (ev): -43.3741 -43.3741 -43.3089 -43.3089 -43.2994 -43.2994 -43.2953 -43.2953 -43.2952 -43.2952 -43.2749 -43.2749 -43.2749 -43.2749 -43.2735 -43.2735 -20.1186 -20.1186 -20.1106 -20.1106 -20.1096 -20.1096 -20.1083 -20.1083 -20.0943 -20.0943 -20.0936 -20.0936 -20.0692 -20.0692 -19.8462 -19.8462 -19.5057 -19.5057 -19.5002 -19.5002 -19.4969 -19.4969 -19.4644 -19.4644 -19.4580 -19.4580 -19.4544 -19.4544 -19.4309 -19.4309 -19.3593 -19.3593 -19.3367 -19.3367 -19.3352 -19.3352 -19.2422 -19.2422 -19.2396 -19.2396 -19.2317 -19.2317 -19.2120 -19.2120 -19.1944 -19.1944 -19.1673 -19.1673 2.0720 2.0720 3.3443 3.3443 3.4470 3.4470 3.4475 3.4475 8.2921 8.2921 8.3738 8.3738 8.6158 8.6158 8.6162 8.6162 10.0472 10.0472 10.0478 10.0478 10.3364 10.3364 10.6901 10.6901 10.6901 10.6901 10.9558 10.9558 10.9581 10.9581 11.0125 11.0125 11.5291 11.5291 11.9516 11.9516 12.0164 12.0164 12.0170 12.0170 12.5062 12.5062 12.5688 12.5688 12.5699 12.5699 13.3863 13.3863 13.8864 13.8864 14.1085 14.1085 14.1313 14.1313 14.3083 14.3083 14.3119 14.3119 15.0937 15.0937 15.1005 15.1005 15.5011 15.5011 15.5046 15.5046 15.7068 15.7068 15.9108 15.9108 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 0.0202 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 12987 PWs) bands (ev): -43.3717 -43.3717 -43.3071 -43.3071 -43.2977 -43.2977 -43.2977 -43.2977 -43.2973 -43.2973 -43.2798 -43.2798 -43.2725 -43.2725 -43.2725 -43.2725 -20.1180 -20.1180 -20.1123 -20.1123 -20.1043 -20.1043 -20.1013 -20.1013 -20.0864 -20.0864 -20.0851 -20.0851 -20.0705 -20.0705 -19.8520 -19.8520 -19.5062 -19.5062 -19.5048 -19.5048 -19.4860 -19.4860 -19.4591 -19.4591 -19.4527 -19.4527 -19.4483 -19.4483 -19.4466 -19.4466 -19.3651 -19.3651 -19.3453 -19.3453 -19.3249 -19.3249 -19.2411 -19.2411 -19.2397 -19.2397 -19.2300 -19.2300 -19.2294 -19.2294 -19.1953 -19.1953 -19.1783 -19.1783 2.1147 2.1147 3.3168 3.3168 3.4440 3.4440 3.4445 3.4445 8.3480 8.3480 8.4547 8.4547 8.6439 8.6439 8.6449 8.6449 9.9746 9.9746 10.1004 10.1004 10.3393 10.3393 10.6558 10.6558 10.7875 10.7875 10.7884 10.7884 10.9727 10.9727 10.9758 10.9758 11.5460 11.5460 11.9142 11.9142 12.0379 12.0379 12.2195 12.2195 12.2728 12.2728 12.6074 12.6074 12.6078 12.6078 13.3870 13.3870 13.8052 13.8052 14.0946 14.0946 14.1678 14.1678 14.1857 14.1857 14.3888 14.3888 14.7590 14.7590 15.1821 15.1821 15.1865 15.1865 15.3379 15.3379 15.9033 15.9033 15.9047 15.9048 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 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 12988 PWs) bands (ev): -43.3577 -43.3577 -43.3177 -43.3177 -43.3020 -43.3020 -43.2953 -43.2953 -43.2899 -43.2899 -43.2850 -43.2850 -43.2748 -43.2748 -43.2740 -43.2740 -20.1081 -20.1081 -20.1037 -20.1037 -20.0972 -20.0972 -20.0849 -20.0849 -20.0772 -20.0772 -20.0553 -20.0553 -20.0223 -20.0223 -19.8926 -19.8926 -19.5065 -19.5065 -19.5009 -19.5009 -19.4802 -19.4802 -19.4675 -19.4675 -19.4566 -19.4566 -19.4439 -19.4439 -19.4083 -19.4083 -19.3685 -19.3685 -19.3438 -19.3438 -19.3126 -19.3126 -19.2788 -19.2788 -19.2705 -19.2705 -19.2582 -19.2582 -19.2483 -19.2483 -19.2195 -19.2195 -19.1912 -19.1912 2.3565 2.3565 3.1245 3.1245 3.4359 3.4359 3.4447 3.4447 8.4510 8.4510 8.6913 8.6913 9.0019 9.0019 9.0131 9.0131 9.8324 9.8324 9.8767 9.8767 10.0969 10.0969 10.2873 10.2873 10.6060 10.6060 10.8394 10.8394 10.8676 10.8676 11.0420 11.0420 11.8086 11.8086 12.0103 12.0103 12.2241 12.2241 12.3448 12.3448 12.4923 12.4923 12.6087 12.6087 12.7585 12.7585 13.2025 13.2025 13.6029 13.6029 13.7580 13.7580 14.1367 14.1367 14.2033 14.2033 14.2614 14.2614 14.4887 14.4887 14.6345 14.6345 14.8300 14.8300 15.2126 15.2126 15.4091 15.4091 15.5616 15.5616 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 12981 PWs) bands (ev): -43.3475 -43.3475 -43.3276 -43.3276 -43.3054 -43.3054 -43.2899 -43.2899 -43.2891 -43.2891 -43.2811 -43.2811 -43.2796 -43.2796 -43.2765 -43.2765 -20.1046 -20.1046 -20.0985 -20.0985 -20.0945 -20.0945 -20.0808 -20.0808 -20.0768 -20.0768 -20.0409 -20.0409 -19.9836 -19.9836 -19.9273 -19.9273 -19.5134 -19.5134 -19.4950 -19.4950 -19.4869 -19.4869 -19.4693 -19.4693 -19.4619 -19.4619 -19.4317 -19.4317 -19.3731 -19.3731 -19.3629 -19.3629 -19.3228 -19.3228 -19.3202 -19.3202 -19.3038 -19.3038 -19.2975 -19.2975 -19.2869 -19.2869 -19.2606 -19.2606 -19.2115 -19.2115 -19.1977 -19.1977 2.5021 2.5021 3.0025 3.0025 3.4251 3.4251 3.4479 3.4479 8.4363 8.4363 8.9373 8.9373 9.1235 9.1235 9.3563 9.3563 9.4900 9.4900 9.8048 9.8048 9.9860 9.9860 10.2645 10.2645 10.3258 10.3258 10.8316 10.8316 10.8757 10.8757 11.0798 11.0798 11.9820 11.9820 12.1245 12.1245 12.1500 12.1500 12.4274 12.4274 12.6875 12.6875 12.7318 12.7318 12.8087 12.8087 13.0442 13.0442 13.5480 13.5480 13.7966 13.7966 13.9692 13.9692 14.0225 14.0225 14.2523 14.2523 14.4274 14.4274 14.5861 14.5861 14.8158 14.8158 15.0325 15.0325 15.2104 15.2104 15.5842 15.5842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 12948 PWs) bands (ev): -43.3636 -43.3636 -43.3136 -43.3136 -43.3056 -43.3056 -43.2929 -43.2929 -43.2889 -43.2889 -43.2813 -43.2813 -43.2773 -43.2773 -43.2734 -43.2734 -20.1115 -20.1115 -20.1055 -20.1055 -20.0984 -20.0984 -20.0948 -20.0948 -20.0908 -20.0908 -20.0566 -20.0566 -20.0419 -20.0419 -19.8761 -19.8761 -19.5106 -19.5106 -19.4922 -19.4922 -19.4823 -19.4823 -19.4731 -19.4731 -19.4707 -19.4707 -19.4298 -19.4298 -19.4220 -19.4220 -19.3634 -19.3634 -19.3354 -19.3354 -19.3257 -19.3257 -19.2736 -19.2736 -19.2664 -19.2664 -19.2404 -19.2404 -19.2259 -19.2259 -19.2241 -19.2241 -19.1799 -19.1799 2.2576 2.2576 3.2061 3.2061 3.4335 3.4335 3.4494 3.4494 8.4041 8.4041 8.5572 8.5572 8.7863 8.7863 8.9413 8.9413 9.9243 9.9243 9.9421 9.9421 10.0863 10.0863 10.4636 10.4636 10.7207 10.7207 10.8176 10.8176 10.8203 10.8203 11.0326 11.0326 11.7519 11.7519 12.1715 12.1715 12.2621 12.2621 12.3106 12.3106 12.4020 12.4020 12.4752 12.4752 12.6810 12.6810 13.2205 13.2205 13.7156 13.7156 14.0711 14.0711 14.1061 14.1061 14.1791 14.1791 14.2835 14.2835 14.6565 14.6566 14.8550 14.8550 15.1089 15.1089 15.2099 15.2099 15.2628 15.2628 15.6943 15.6943 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 12962 PWs) bands (ev): -43.3571 -43.3571 -43.3258 -43.3258 -43.2974 -43.2974 -43.2890 -43.2890 -43.2890 -43.2890 -43.2812 -43.2812 -43.2812 -43.2812 -43.2759 -43.2759 -20.1044 -20.1044 -20.1019 -20.1019 -20.0969 -20.0969 -20.0940 -20.0940 -20.0817 -20.0817 -20.0745 -20.0745 -19.9981 -19.9981 -19.8984 -19.8984 -19.5019 -19.5019 -19.4893 -19.4893 -19.4848 -19.4848 -19.4737 -19.4737 -19.4667 -19.4667 -19.4657 -19.4657 -19.3787 -19.3787 -19.3574 -19.3574 -19.3261 -19.3261 -19.3197 -19.3197 -19.2861 -19.2861 -19.2825 -19.2825 -19.2702 -19.2702 -19.2633 -19.2633 -19.1999 -19.1999 -19.1796 -19.1796 2.3534 2.3534 3.1056 3.1056 3.4506 3.4506 3.4508 3.4508 8.2898 8.2898 8.7260 8.7260 9.0608 9.0608 9.0636 9.0636 9.6743 9.6743 9.9543 9.9543 9.9574 9.9574 10.2783 10.2783 10.2799 10.2799 11.0309 11.0309 11.0329 11.0329 11.1288 11.1288 11.8618 11.8618 12.2414 12.2414 12.3791 12.3791 12.3812 12.3812 12.4519 12.4519 12.5986 12.5986 12.6004 12.6004 13.1250 13.1250 13.6341 13.6341 14.0881 14.0881 14.1002 14.1002 14.1446 14.1446 14.1720 14.1720 14.7684 14.7684 14.7728 14.7728 15.1578 15.1578 15.1847 15.1847 15.1974 15.1974 15.5977 15.5977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 12988 PWs) bands (ev): -43.3577 -43.3577 -43.3177 -43.3177 -43.3020 -43.3020 -43.2953 -43.2953 -43.2899 -43.2899 -43.2850 -43.2850 -43.2748 -43.2748 -43.2740 -43.2740 -20.1081 -20.1081 -20.1037 -20.1037 -20.0972 -20.0972 -20.0849 -20.0849 -20.0772 -20.0772 -20.0553 -20.0553 -20.0223 -20.0223 -19.8926 -19.8926 -19.5065 -19.5065 -19.5009 -19.5009 -19.4802 -19.4802 -19.4674 -19.4674 -19.4566 -19.4566 -19.4439 -19.4439 -19.4083 -19.4083 -19.3685 -19.3685 -19.3438 -19.3438 -19.3126 -19.3126 -19.2788 -19.2788 -19.2705 -19.2705 -19.2582 -19.2582 -19.2483 -19.2483 -19.2195 -19.2195 -19.1912 -19.1912 2.3565 2.3565 3.1245 3.1245 3.4359 3.4359 3.4447 3.4447 8.4510 8.4510 8.6913 8.6913 9.0018 9.0018 9.0131 9.0131 9.8324 9.8324 9.8767 9.8767 10.0969 10.0969 10.2873 10.2873 10.6060 10.6060 10.8394 10.8394 10.8676 10.8676 11.0420 11.0420 11.8086 11.8086 12.0103 12.0103 12.2241 12.2241 12.3448 12.3448 12.4923 12.4923 12.6087 12.6087 12.7585 12.7585 13.2025 13.2025 13.6029 13.6029 13.7580 13.7580 14.1367 14.1367 14.2033 14.2033 14.2614 14.2614 14.4887 14.4887 14.6345 14.6345 14.8300 14.8300 15.2126 15.2126 15.4091 15.4091 15.5615 15.5615 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 12971 PWs) bands (ev): -43.3478 -43.3478 -43.3208 -43.3208 -43.2978 -43.2978 -43.2978 -43.2978 -43.2961 -43.2961 -43.2917 -43.2917 -43.2724 -43.2724 -43.2724 -43.2724 -20.1060 -20.1060 -20.1042 -20.1042 -20.0766 -20.0766 -20.0749 -20.0749 -20.0560 -20.0560 -20.0554 -20.0554 -20.0017 -20.0017 -19.9182 -19.9182 -19.5034 -19.5034 -19.5010 -19.5010 -19.4675 -19.4675 -19.4580 -19.4580 -19.4563 -19.4563 -19.4507 -19.4507 -19.3993 -19.3993 -19.3793 -19.3793 -19.3612 -19.3612 -19.3074 -19.3074 -19.2789 -19.2789 -19.2660 -19.2660 -19.2605 -19.2605 -19.2602 -19.2602 -19.2438 -19.2438 -19.2177 -19.2177 2.5264 2.5264 2.9776 2.9776 3.4381 3.4381 3.4383 3.4383 8.6905 8.6905 8.8382 8.8382 9.2129 9.2129 9.2136 9.2136 9.6624 9.6624 9.8387 9.8387 10.1880 10.1880 10.3529 10.3529 10.4198 10.4198 10.4199 10.4199 11.0536 11.0536 11.0549 11.0549 11.6434 11.6434 11.6759 11.6759 12.4066 12.4066 12.4857 12.4857 12.5209 12.5209 12.5211 12.5211 13.0438 13.0438 13.2047 13.2047 13.2852 13.2852 13.5747 13.5747 13.9896 13.9896 14.0414 14.0414 14.0831 14.0831 14.0845 14.0845 14.6798 14.6798 14.6898 14.6898 15.3939 15.3939 15.4290 15.4296 15.4466 15.4467 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 0.9999 0.9999 0.9720 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 12948 PWs) bands (ev): -43.3355 -43.3355 -43.3307 -43.3307 -43.3088 -43.3088 -43.2954 -43.2954 -43.2931 -43.2931 -43.2841 -43.2841 -43.2748 -43.2748 -43.2743 -43.2743 -20.1032 -20.1032 -20.0992 -20.0992 -20.0881 -20.0881 -20.0681 -20.0681 -20.0621 -20.0621 -20.0220 -20.0220 -19.9708 -19.9708 -19.9578 -19.9578 -19.5113 -19.5113 -19.5015 -19.5015 -19.4839 -19.4839 -19.4612 -19.4612 -19.4555 -19.4555 -19.4146 -19.4146 -19.3797 -19.3797 -19.3726 -19.3726 -19.3476 -19.3476 -19.3381 -19.3381 -19.3023 -19.3023 -19.2826 -19.2826 -19.2738 -19.2738 -19.2475 -19.2475 -19.2368 -19.2368 -19.2273 -19.2273 2.7058 2.7058 2.8235 2.8235 3.4205 3.4205 3.4402 3.4402 8.7742 8.7742 8.9116 8.9116 9.2768 9.2768 9.4617 9.4617 9.5016 9.5016 9.9028 9.9028 9.9059 9.9059 10.3033 10.3033 10.3218 10.3218 10.5302 10.5302 10.7792 10.7792 11.0789 11.0789 11.7903 11.7903 11.8162 11.8162 12.2956 12.2956 12.4717 12.4717 12.7506 12.7506 12.8394 12.8394 13.0094 13.0094 13.0144 13.0144 13.3329 13.3329 13.6341 13.6341 13.7147 13.7147 13.8322 13.8322 14.0720 14.0720 14.1157 14.1157 14.6656 14.6656 14.9884 14.9884 15.0091 15.0091 15.0769 15.0769 15.3338 15.3338 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 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 12981 PWs) bands (ev): -43.3475 -43.3475 -43.3276 -43.3276 -43.3054 -43.3054 -43.2899 -43.2899 -43.2891 -43.2891 -43.2811 -43.2811 -43.2797 -43.2797 -43.2764 -43.2764 -20.1046 -20.1046 -20.0985 -20.0985 -20.0945 -20.0945 -20.0808 -20.0808 -20.0768 -20.0768 -20.0409 -20.0409 -19.9836 -19.9836 -19.9273 -19.9273 -19.5134 -19.5134 -19.4950 -19.4950 -19.4869 -19.4869 -19.4693 -19.4693 -19.4619 -19.4619 -19.4317 -19.4317 -19.3731 -19.3731 -19.3629 -19.3629 -19.3228 -19.3228 -19.3202 -19.3202 -19.3038 -19.3038 -19.2975 -19.2975 -19.2869 -19.2869 -19.2606 -19.2606 -19.2115 -19.2115 -19.1977 -19.1977 2.5021 2.5021 3.0025 3.0025 3.4251 3.4251 3.4479 3.4479 8.4363 8.4363 8.9373 8.9373 9.1235 9.1235 9.3563 9.3563 9.4900 9.4900 9.8048 9.8048 9.9860 9.9860 10.2645 10.2645 10.3258 10.3258 10.8316 10.8316 10.8757 10.8757 11.0798 11.0798 11.9820 11.9820 12.1245 12.1245 12.1500 12.1500 12.4274 12.4274 12.6875 12.6875 12.7318 12.7318 12.8087 12.8087 13.0442 13.0442 13.5480 13.5480 13.7966 13.7966 13.9692 13.9692 14.0225 14.0225 14.2523 14.2523 14.4274 14.4274 14.5861 14.5861 14.8158 14.8158 15.0325 15.0325 15.2104 15.2104 15.5842 15.5842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 12988 PWs) bands (ev): -43.3577 -43.3577 -43.3177 -43.3177 -43.3020 -43.3020 -43.2953 -43.2953 -43.2899 -43.2899 -43.2850 -43.2850 -43.2749 -43.2749 -43.2740 -43.2740 -20.1081 -20.1081 -20.1037 -20.1037 -20.0972 -20.0972 -20.0849 -20.0849 -20.0772 -20.0772 -20.0553 -20.0553 -20.0223 -20.0223 -19.8926 -19.8926 -19.5065 -19.5065 -19.5009 -19.5009 -19.4802 -19.4802 -19.4675 -19.4675 -19.4566 -19.4566 -19.4439 -19.4439 -19.4083 -19.4083 -19.3685 -19.3685 -19.3438 -19.3438 -19.3126 -19.3126 -19.2788 -19.2788 -19.2705 -19.2705 -19.2583 -19.2583 -19.2483 -19.2483 -19.2195 -19.2195 -19.1912 -19.1912 2.3565 2.3565 3.1245 3.1245 3.4359 3.4359 3.4447 3.4447 8.4510 8.4510 8.6913 8.6913 9.0019 9.0019 9.0131 9.0131 9.8324 9.8324 9.8767 9.8767 10.0969 10.0969 10.2873 10.2873 10.6061 10.6061 10.8394 10.8394 10.8676 10.8676 11.0420 11.0420 11.8086 11.8086 12.0103 12.0103 12.2241 12.2241 12.3448 12.3448 12.4923 12.4923 12.6087 12.6087 12.7585 12.7585 13.2025 13.2025 13.6029 13.6029 13.7580 13.7580 14.1367 14.1367 14.2033 14.2033 14.2614 14.2614 14.4887 14.4887 14.6345 14.6345 14.8300 14.8300 15.2126 15.2126 15.4091 15.4091 15.5615 15.5616 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 12948 PWs) bands (ev): -43.3636 -43.3636 -43.3136 -43.3136 -43.3056 -43.3056 -43.2929 -43.2929 -43.2889 -43.2889 -43.2813 -43.2813 -43.2773 -43.2773 -43.2734 -43.2734 -20.1115 -20.1115 -20.1055 -20.1055 -20.0984 -20.0984 -20.0948 -20.0948 -20.0908 -20.0908 -20.0566 -20.0566 -20.0419 -20.0419 -19.8761 -19.8761 -19.5106 -19.5106 -19.4922 -19.4922 -19.4823 -19.4823 -19.4731 -19.4731 -19.4707 -19.4707 -19.4298 -19.4298 -19.4220 -19.4220 -19.3634 -19.3634 -19.3354 -19.3354 -19.3257 -19.3257 -19.2736 -19.2736 -19.2664 -19.2664 -19.2404 -19.2404 -19.2259 -19.2259 -19.2241 -19.2241 -19.1799 -19.1799 2.2576 2.2576 3.2061 3.2061 3.4335 3.4335 3.4495 3.4495 8.4041 8.4041 8.5572 8.5572 8.7862 8.7862 8.9413 8.9413 9.9243 9.9243 9.9421 9.9421 10.0863 10.0863 10.4636 10.4636 10.7207 10.7207 10.8176 10.8176 10.8203 10.8203 11.0326 11.0326 11.7519 11.7519 12.1715 12.1715 12.2621 12.2621 12.3106 12.3106 12.4020 12.4020 12.4752 12.4752 12.6810 12.6810 13.2205 13.2205 13.7156 13.7156 14.0711 14.0711 14.1061 14.1061 14.1791 14.1791 14.2835 14.2835 14.6565 14.6565 14.8550 14.8550 15.1089 15.1089 15.2099 15.2099 15.2628 15.2628 15.6943 15.6943 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 12966 PWs) bands (ev): -43.3432 -43.3432 -43.3241 -43.3241 -43.3087 -43.3087 -43.3003 -43.3003 -43.2842 -43.2842 -43.2836 -43.2836 -43.2771 -43.2771 -43.2756 -43.2756 -20.1030 -20.1030 -20.0957 -20.0957 -20.0926 -20.0926 -20.0871 -20.0871 -20.0520 -20.0520 -20.0235 -20.0235 -19.9956 -19.9956 -19.9355 -19.9355 -19.5131 -19.5131 -19.5024 -19.5024 -19.4847 -19.4847 -19.4774 -19.4774 -19.4344 -19.4344 -19.4110 -19.4110 -19.3994 -19.3994 -19.3701 -19.3701 -19.3358 -19.3358 -19.3234 -19.3234 -19.3080 -19.3080 -19.2979 -19.2979 -19.2700 -19.2700 -19.2409 -19.2409 -19.2384 -19.2384 -19.2138 -19.2138 2.5898 2.5898 2.9375 2.9375 3.4212 3.4212 3.4365 3.4365 8.6449 8.6449 9.0047 9.0047 9.0433 9.0433 9.3744 9.3744 9.6276 9.6276 9.7738 9.7738 10.1309 10.1309 10.1335 10.1335 10.4446 10.4446 10.7295 10.7295 10.7874 10.7874 10.9006 10.9006 11.9439 11.9439 11.9499 11.9499 12.2002 12.2002 12.3710 12.3710 12.7069 12.7069 12.7942 12.7942 13.0549 13.0549 13.1431 13.1431 13.3613 13.3613 13.5793 13.5793 13.7978 13.7978 13.9056 13.9056 14.2076 14.2076 14.2541 14.2541 14.7302 14.7302 14.7696 14.7696 14.8599 14.8599 15.2336 15.2336 15.4182 15.4182 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 0.1148 0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 12981 PWs) bands (ev): -43.3475 -43.3475 -43.3276 -43.3276 -43.3054 -43.3054 -43.2899 -43.2899 -43.2891 -43.2891 -43.2812 -43.2812 -43.2796 -43.2796 -43.2764 -43.2764 -20.1046 -20.1046 -20.0985 -20.0985 -20.0945 -20.0945 -20.0808 -20.0808 -20.0768 -20.0768 -20.0409 -20.0409 -19.9836 -19.9836 -19.9273 -19.9273 -19.5134 -19.5134 -19.4951 -19.4951 -19.4869 -19.4869 -19.4693 -19.4693 -19.4619 -19.4619 -19.4317 -19.4317 -19.3731 -19.3731 -19.3629 -19.3629 -19.3228 -19.3228 -19.3202 -19.3202 -19.3038 -19.3038 -19.2975 -19.2975 -19.2869 -19.2869 -19.2606 -19.2606 -19.2115 -19.2115 -19.1977 -19.1977 2.5021 2.5021 3.0025 3.0025 3.4251 3.4251 3.4479 3.4479 8.4363 8.4363 8.9373 8.9373 9.1235 9.1235 9.3563 9.3563 9.4900 9.4900 9.8048 9.8048 9.9860 9.9860 10.2645 10.2645 10.3258 10.3258 10.8316 10.8316 10.8757 10.8757 11.0798 11.0798 11.9820 11.9820 12.1245 12.1245 12.1500 12.1500 12.4274 12.4274 12.6875 12.6875 12.7318 12.7318 12.8087 12.8087 13.0442 13.0442 13.5480 13.5480 13.7966 13.7966 13.9692 13.9692 14.0225 14.0225 14.2523 14.2523 14.4274 14.4274 14.5861 14.5861 14.8158 14.8158 15.0325 15.0325 15.2104 15.2104 15.5842 15.5842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 12966 PWs) bands (ev): -43.3432 -43.3432 -43.3241 -43.3241 -43.3087 -43.3087 -43.3003 -43.3003 -43.2842 -43.2842 -43.2836 -43.2836 -43.2771 -43.2771 -43.2756 -43.2756 -20.1030 -20.1030 -20.0957 -20.0957 -20.0926 -20.0926 -20.0871 -20.0871 -20.0520 -20.0520 -20.0235 -20.0235 -19.9956 -19.9956 -19.9355 -19.9355 -19.5131 -19.5131 -19.5024 -19.5024 -19.4847 -19.4847 -19.4774 -19.4774 -19.4344 -19.4344 -19.4110 -19.4110 -19.3994 -19.3994 -19.3701 -19.3701 -19.3358 -19.3358 -19.3234 -19.3234 -19.3080 -19.3080 -19.2979 -19.2979 -19.2700 -19.2700 -19.2409 -19.2409 -19.2384 -19.2384 -19.2138 -19.2138 2.5898 2.5898 2.9375 2.9375 3.4212 3.4212 3.4365 3.4365 8.6449 8.6449 9.0047 9.0047 9.0433 9.0433 9.3744 9.3744 9.6276 9.6276 9.7738 9.7738 10.1309 10.1309 10.1335 10.1335 10.4446 10.4446 10.7295 10.7295 10.7874 10.7874 10.9006 10.9006 11.9439 11.9439 11.9499 11.9499 12.2002 12.2002 12.3710 12.3710 12.7069 12.7069 12.7942 12.7942 13.0549 13.0549 13.1431 13.1431 13.3613 13.3613 13.5793 13.5793 13.7978 13.7978 13.9056 13.9056 14.2076 14.2076 14.2540 14.2540 14.7302 14.7302 14.7696 14.7696 14.8599 14.8599 15.2336 15.2336 15.4182 15.4182 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 0.1149 0.1149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 12948 PWs) bands (ev): -43.3355 -43.3355 -43.3307 -43.3307 -43.3088 -43.3088 -43.2954 -43.2954 -43.2931 -43.2931 -43.2841 -43.2841 -43.2748 -43.2748 -43.2743 -43.2743 -20.1032 -20.1032 -20.0992 -20.0992 -20.0881 -20.0881 -20.0681 -20.0681 -20.0621 -20.0621 -20.0220 -20.0220 -19.9708 -19.9708 -19.9578 -19.9578 -19.5113 -19.5113 -19.5015 -19.5015 -19.4839 -19.4839 -19.4612 -19.4612 -19.4555 -19.4555 -19.4146 -19.4146 -19.3797 -19.3797 -19.3726 -19.3726 -19.3477 -19.3477 -19.3381 -19.3381 -19.3023 -19.3023 -19.2826 -19.2826 -19.2738 -19.2738 -19.2475 -19.2475 -19.2368 -19.2368 -19.2273 -19.2273 2.7058 2.7058 2.8235 2.8235 3.4205 3.4205 3.4402 3.4402 8.7742 8.7742 8.9116 8.9116 9.2768 9.2768 9.4617 9.4617 9.5016 9.5016 9.9028 9.9028 9.9059 9.9059 10.3034 10.3034 10.3218 10.3218 10.5302 10.5302 10.7792 10.7792 11.0789 11.0789 11.7903 11.7903 11.8162 11.8162 12.2956 12.2956 12.4717 12.4717 12.7506 12.7506 12.8394 12.8394 13.0094 13.0094 13.0144 13.0144 13.3329 13.3329 13.6341 13.6341 13.7147 13.7147 13.8322 13.8322 14.0720 14.0720 14.1156 14.1156 14.6656 14.6656 14.9884 14.9884 15.0091 15.0091 15.0769 15.0769 15.3338 15.3338 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 0.5116 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3335 ev ! total energy = -973.30510046 Ry Harris-Foulkes estimate = -973.30510047 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.89073481 Ry hartree contribution = 206.34625473 Ry xc contribution = -133.17348181 Ry ewald contribution = -715.58683378 Ry smearing contrib. (-TS) = -0.00030479 Ry convergence has been achieved in 13 iterations Writing output data file Ti2C.save init_run : 4.00s CPU 4.22s WALL ( 1 calls) electrons : 246.49s CPU 252.96s WALL ( 1 calls) Called by init_run: wfcinit : 3.80s CPU 3.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 223.54s CPU 229.51s WALL ( 13 calls) sum_band : 21.67s CPU 21.83s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 1.08s CPU 1.09s WALL ( 14 calls) mix_rho : 0.12s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.62s WALL ( 513 calls) cegterg : 215.53s CPU 220.67s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.23s WALL ( 247 calls) addusdens : 0.10s CPU 0.10s WALL ( 13 calls) Called by *egterg: h_psi : 120.94s CPU 122.00s WALL ( 1690 calls) s_psi : 7.09s CPU 7.12s WALL ( 1690 calls) g_psi : 0.25s CPU 0.30s WALL ( 1424 calls) cdiaghg : 59.52s CPU 60.32s WALL ( 1671 calls) cegterg:over : 11.64s CPU 11.67s WALL ( 1424 calls) cegterg:upda : 10.93s CPU 10.83s WALL ( 1424 calls) cegterg:last : 3.58s CPU 3.63s WALL ( 266 calls) cdiaghg:chol : 3.75s CPU 3.81s WALL ( 1671 calls) cdiaghg:inve : 3.07s CPU 2.95s WALL ( 1671 calls) cdiaghg:para : 5.15s CPU 5.29s WALL ( 3342 calls) Called by h_psi: h_psi:vloc : 98.13s CPU 98.86s WALL ( 1690 calls) h_psi:vnl : 22.07s CPU 22.41s WALL ( 1690 calls) add_vuspsi : 11.58s CPU 11.85s WALL ( 1690 calls) General routines calbec : 13.82s CPU 13.89s WALL ( 1937 calls) fft : 0.17s CPU 0.17s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 108.05s CPU 108.67s WALL ( 469332 calls) interpolate : 0.10s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 33.36s CPU 33.51s WALL ( 469858 calls) PWSCF : 4m15.62s CPU 4m26.52s WALL This run was terminated on: 17:33:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=