Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:39 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 23 22 6 1869 1800 278 Max 25 23 7 1879 1833 289 Sum 835 817 241 67447 65329 10145 bravais-lattice index = 14 lattice parameter (alat) = 6.0660 a.u. unit-cell volume = 674.4585 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 6.066020 celldm(2)= 1.000000 celldm(3)= 3.489097 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 3.489097 ) 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 0.286607 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0955357), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0955357), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0955357), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0955357), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0955357), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0955357), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0955357), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0955357), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0955357), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0955357), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0955357), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0955357), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0955357), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0955357), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0955357), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 67447 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 65329 G-vectors FFT dimensions: ( 36, 36, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 488, 82) NL pseudopotentials 0.86 Mb ( 244, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1873) G-vector shells 0.01 Mb ( 948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 488, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 67.55210, renormalised to 68.00000 Starting wfc are 32 randomized atomic wfcs + 50 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 total cpu time spent up to now is 20.5 secs total energy = -527.32752822 Ry Harris-Foulkes estimate = -529.46435219 Ry estimated scf accuracy < 2.65612169 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 5.7 total cpu time spent up to now is 31.7 secs total energy = -527.28282742 Ry Harris-Foulkes estimate = -531.19560141 Ry estimated scf accuracy < 10.48602896 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 3.0 total cpu time spent up to now is 38.7 secs total energy = -528.95474027 Ry Harris-Foulkes estimate = -528.98805707 Ry estimated scf accuracy < 0.11254762 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 8.8 total cpu time spent up to now is 49.7 secs total energy = -528.94925283 Ry Harris-Foulkes estimate = -529.00956428 Ry estimated scf accuracy < 0.73811292 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 6.6 total cpu time spent up to now is 57.3 secs total energy = -528.97563289 Ry Harris-Foulkes estimate = -528.97919238 Ry estimated scf accuracy < 0.01751342 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-05, avg # of iterations = 10.7 total cpu time spent up to now is 67.5 secs total energy = -528.97392785 Ry Harris-Foulkes estimate = -528.97721804 Ry estimated scf accuracy < 0.00785641 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 3.7 total cpu time spent up to now is 74.3 secs total energy = -528.97502536 Ry Harris-Foulkes estimate = -528.97527508 Ry estimated scf accuracy < 0.00078966 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 6.9 total cpu time spent up to now is 83.7 secs total energy = -528.97514398 Ry Harris-Foulkes estimate = -528.97524139 Ry estimated scf accuracy < 0.00026831 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.1 secs total energy = -528.97517629 Ry Harris-Foulkes estimate = -528.97519103 Ry estimated scf accuracy < 0.00004674 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 3.1 total cpu time spent up to now is 96.5 secs total energy = -528.97518268 Ry Harris-Foulkes estimate = -528.97518321 Ry estimated scf accuracy < 0.00000147 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 4.9 total cpu time spent up to now is 104.8 secs total energy = -528.97518325 Ry Harris-Foulkes estimate = -528.97518332 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.5 total cpu time spent up to now is 110.6 secs total energy = -528.97518327 Ry Harris-Foulkes estimate = -528.97518328 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 4.4 total cpu time spent up to now is 118.9 secs total energy = -528.97518328 Ry Harris-Foulkes estimate = -528.97518328 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 2.0 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8155 PWs) bands (ev): -42.7721 -42.7721 -42.7681 -42.7681 -42.7025 -42.7025 -42.6985 -42.6985 -19.5214 -19.5214 -19.4879 -19.4879 -19.3260 -19.3260 -19.3057 -19.3057 -18.8947 -18.8947 -18.8712 -18.8712 -18.6999 -18.6999 -18.6951 -18.6951 -18.6933 -18.6933 -18.6529 -18.6529 -18.6378 -18.6378 -18.6330 -18.6330 -0.8570 -0.8570 -0.6639 -0.6639 2.8730 2.8730 3.5757 3.5757 7.3244 7.3244 9.6388 9.6388 9.8155 9.8155 10.7481 10.7481 10.7592 10.7592 11.3586 11.3586 11.3624 11.3624 12.0974 12.0974 12.1434 12.1434 12.6639 12.6639 13.7885 13.7885 13.8452 13.8452 14.2556 14.2556 14.3183 14.3183 14.3208 14.3208 14.5068 14.5068 14.5289 14.5289 15.3281 15.3281 15.3367 15.3367 15.4988 15.4988 15.9310 15.9317 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 0.9997 0.9997 0.9996 0.9996 0.0029 0.0029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0955 ( 8154 PWs) bands (ev): -42.7711 -42.7711 -42.7692 -42.7692 -42.7014 -42.7014 -42.6994 -42.6994 -19.5137 -19.5137 -19.4971 -19.4971 -19.3202 -19.3202 -19.3102 -19.3102 -18.8896 -18.8896 -18.8780 -18.8780 -18.6987 -18.6987 -18.6963 -18.6963 -18.6822 -18.6822 -18.6622 -18.6622 -18.6365 -18.6365 -18.6341 -18.6341 -0.8120 -0.8120 -0.7157 -0.7157 3.0331 3.0331 3.3804 3.3804 7.6937 7.6937 8.5881 8.5881 10.8446 10.8446 10.8549 10.8549 10.9372 10.9372 11.1151 11.1151 11.1206 11.1206 12.0594 12.0594 12.5168 12.5168 12.5542 12.5542 13.2606 13.2606 13.3003 13.3003 14.3803 14.3803 14.3830 14.3830 14.5098 14.5098 14.5148 14.5148 14.6524 14.6524 15.2089 15.2089 15.8417 15.8417 15.8532 15.8532 16.0907 16.0937 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 0.9693 0.9693 0.9627 0.9627 0.0023 0.0023 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8169 PWs) bands (ev): -42.7657 -42.7657 -42.7618 -42.7618 -42.7008 -42.7008 -42.6969 -42.6969 -19.5198 -19.5198 -19.4896 -19.4896 -19.3447 -19.3447 -19.3260 -19.3260 -18.8998 -18.8998 -18.8759 -18.8759 -18.7398 -18.7398 -18.7257 -18.7257 -18.6847 -18.6847 -18.6658 -18.6658 -18.6515 -18.6515 -18.6459 -18.6459 -0.6539 -0.6539 -0.4915 -0.4915 3.0754 3.0754 3.6418 3.6418 7.5916 7.5916 9.2332 9.2332 10.0313 10.0313 10.4995 10.4995 10.8312 10.8312 11.2223 11.2223 11.4277 11.4277 11.5806 11.5806 11.9446 11.9446 12.2994 12.2994 12.3276 12.3276 13.0464 13.0464 14.0481 14.0481 14.1856 14.1856 14.6840 14.6840 14.9694 14.9694 14.9987 14.9987 15.2689 15.2689 15.4332 15.4332 15.6759 15.6759 15.9426 15.9426 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 0.0000 0.0000 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 0.1443 0.0955 ( 8160 PWs) bands (ev): -42.7648 -42.7648 -42.7629 -42.7629 -42.6998 -42.6998 -42.6978 -42.6978 -19.5129 -19.5129 -19.4979 -19.4979 -19.3394 -19.3394 -19.3301 -19.3301 -18.8946 -18.8946 -18.8828 -18.8828 -18.7351 -18.7351 -18.7284 -18.7284 -18.6786 -18.6786 -18.6684 -18.6684 -18.6518 -18.6518 -18.6492 -18.6492 -0.6156 -0.6156 -0.5345 -0.5345 3.2073 3.2073 3.4884 3.4884 7.8889 7.8889 8.6055 8.6055 10.5538 10.5538 10.5905 10.5905 10.9216 10.9216 11.0974 11.0974 11.1780 11.1780 11.7217 11.7217 11.9364 11.9364 12.3051 12.3051 12.3192 12.3192 12.8156 12.8156 14.0909 14.0909 14.1763 14.1763 14.6516 14.6516 14.7006 14.7006 15.1155 15.1155 15.3651 15.3651 15.8459 15.8459 15.8575 15.8575 16.1458 16.1458 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 0.0000 0.0000 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 ( 8173 PWs) bands (ev): -42.7495 -42.7495 -42.7457 -42.7457 -42.6976 -42.6976 -42.6938 -42.6938 -19.5187 -19.5187 -19.4963 -19.4963 -19.3950 -19.3950 -19.3800 -19.3800 -18.9089 -18.9089 -18.8853 -18.8853 -18.7988 -18.7988 -18.7827 -18.7827 -18.7246 -18.7246 -18.7150 -18.7150 -18.6701 -18.6701 -18.6527 -18.6527 -0.1171 -0.1171 -0.0287 -0.0287 3.5717 3.5717 3.8192 3.8192 8.2137 8.2137 8.7655 8.7655 9.4019 9.4019 9.6907 9.6907 10.6546 10.6546 10.7652 10.7652 10.9081 10.9081 11.4482 11.4482 11.5228 11.5228 11.5327 11.5327 11.7401 11.7401 12.4716 12.4716 13.3407 13.3407 13.6330 13.6330 14.9818 14.9818 15.4544 15.4544 15.5299 15.5299 15.5867 15.5867 15.6239 15.6239 16.1166 16.1166 16.1285 16.1285 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 0.0000 0.0000 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 0.0955 ( 8169 PWs) bands (ev): -42.7486 -42.7486 -42.7467 -42.7467 -42.6966 -42.6966 -42.6947 -42.6947 -19.5136 -19.5136 -19.5025 -19.5025 -19.3908 -19.3908 -19.3834 -19.3834 -18.9039 -18.9039 -18.8922 -18.8922 -18.7941 -18.7941 -18.7862 -18.7862 -18.7215 -18.7215 -18.7167 -18.7167 -18.6661 -18.6661 -18.6573 -18.6573 -0.0956 -0.0956 -0.0515 -0.0515 3.6324 3.6324 3.7560 3.7560 8.3215 8.3215 8.5805 8.5805 9.5494 9.5494 9.6792 9.6792 10.6183 10.6183 10.6797 10.6797 10.9814 10.9814 11.1948 11.1948 11.5646 11.5646 11.7081 11.7081 11.9294 11.9294 12.3041 12.3041 13.3853 13.3853 13.5310 13.5310 15.0877 15.0877 15.3086 15.3086 15.5165 15.5165 15.6182 15.6182 15.8946 15.8946 16.0224 16.0224 16.2842 16.2842 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 0.0000 0.0000 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 0.4330-0.0000 ( 8145 PWs) bands (ev): -42.7309 -42.7309 -42.7273 -42.7273 -42.6967 -42.6967 -42.6931 -42.6931 -19.5192 -19.5192 -19.5040 -19.5040 -19.4555 -19.4555 -19.4440 -19.4440 -18.9111 -18.9111 -18.8909 -18.8909 -18.8511 -18.8511 -18.8357 -18.8357 -18.7684 -18.7684 -18.7526 -18.7526 -18.6831 -18.6831 -18.6658 -18.6658 0.5128 0.5128 0.5293 0.5293 4.0588 4.0588 4.0748 4.0748 7.8613 7.8613 8.2594 8.2594 8.4485 8.4485 9.1133 9.1133 10.2534 10.2534 10.7161 10.7161 10.8931 10.8931 11.2216 11.2216 11.2930 11.2930 11.3280 11.3280 11.5500 11.5500 12.4018 12.4018 12.6487 12.6487 13.2061 13.2061 15.4595 15.4595 15.7512 15.7512 16.0703 16.0703 16.0814 16.0814 16.2703 16.2703 16.4712 16.4712 16.4867 16.4867 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 0.0000 0.0000 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 0.4330 0.0955 ( 8135 PWs) bands (ev): -42.7300 -42.7300 -42.7282 -42.7282 -42.6957 -42.6957 -42.6939 -42.6939 -19.5158 -19.5158 -19.5083 -19.5083 -19.4522 -19.4522 -19.4465 -19.4465 -18.9069 -18.9069 -18.8971 -18.8971 -18.8466 -18.8466 -18.8392 -18.8392 -18.7641 -18.7641 -18.7563 -18.7563 -18.6786 -18.6786 -18.6700 -18.6700 0.5169 0.5169 0.5252 0.5252 4.0627 4.0627 4.0707 4.0707 7.9215 7.9215 8.0863 8.0863 8.6689 8.6689 8.9607 8.9607 10.4202 10.4202 10.7212 10.7212 10.7924 10.7924 11.0029 11.0029 11.3383 11.3383 11.3431 11.3431 11.8439 11.8439 12.2264 12.2264 12.7546 12.7546 13.0324 13.0324 15.6691 15.6691 15.8979 15.8979 16.0112 16.0112 16.1308 16.1308 16.2591 16.2591 16.2835 16.2835 16.3649 16.3649 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 0.0000 0.0000 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 ( 8170 PWs) bands (ev): -42.7213 -42.7213 -42.7177 -42.7177 -42.6982 -42.6982 -42.6946 -42.6946 -19.5138 -19.5138 -19.5003 -19.5003 -19.4904 -19.4904 -19.4797 -19.4797 -18.9069 -18.9069 -18.8897 -18.8897 -18.8758 -18.8758 -18.8604 -18.8604 -18.7829 -18.7829 -18.7640 -18.7640 -18.6896 -18.6896 -18.6729 -18.6729 0.8026 0.8026 0.8146 0.8146 4.2465 4.2465 4.2572 4.2572 7.1315 7.1315 7.6315 7.6315 8.6223 8.6223 9.3147 9.3147 10.2133 10.2133 10.4125 10.4125 10.5823 10.5823 11.1221 11.1221 11.4019 11.4019 11.4860 11.4860 11.5342 11.5342 12.3663 12.3663 12.4633 12.4633 13.0166 13.0166 15.8506 15.8506 15.8822 15.8823 16.3015 16.3015 16.3316 16.3316 16.4442 16.4442 16.5844 16.5844 16.7576 16.7576 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 0.0000 0.0000 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 0.0955 ( 8144 PWs) bands (ev): -42.7205 -42.7205 -42.7187 -42.7187 -42.6972 -42.6972 -42.6954 -42.6954 -19.5111 -19.5111 -19.5048 -19.5048 -19.4866 -19.4866 -19.4818 -19.4818 -18.9036 -18.9036 -18.8956 -18.8956 -18.8707 -18.8707 -18.8636 -18.8636 -18.7780 -18.7780 -18.7686 -18.7686 -18.6851 -18.6851 -18.6768 -18.6768 0.8056 0.8056 0.8116 0.8116 4.2493 4.2493 4.2546 4.2546 7.2224 7.2224 7.4576 7.4576 8.8464 8.8464 9.1777 9.1777 10.2617 10.2617 10.3598 10.3598 10.6637 10.6637 10.8934 10.8934 11.4091 11.4091 11.4498 11.4498 11.8465 11.8465 12.2685 12.2685 12.5211 12.5211 12.8424 12.8424 16.0653 16.0653 16.0978 16.0978 16.2722 16.2722 16.4000 16.4000 16.4521 16.4521 16.5329 16.5329 16.7011 16.7011 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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 8159 PWs) bands (ev): -42.7544 -42.7544 -42.7506 -42.7506 -42.6984 -42.6984 -42.6945 -42.6945 -19.5185 -19.5185 -19.4939 -19.4939 -19.3790 -19.3790 -19.3629 -19.3629 -18.9068 -18.9068 -18.8828 -18.8828 -18.7834 -18.7834 -18.7679 -18.7679 -18.7061 -18.7061 -18.7006 -18.7006 -18.6697 -18.6697 -18.6523 -18.6523 -0.2828 -0.2828 -0.1723 -0.1723 3.4258 3.4258 3.7637 3.7637 8.0628 8.0628 8.8220 8.8220 9.8941 9.8941 10.0881 10.0881 10.6179 10.6179 10.9699 10.9699 10.9853 10.9853 11.4050 11.4050 11.5350 11.5350 11.6306 11.6306 11.9284 11.9284 12.0447 12.0447 13.9297 13.9297 14.3291 14.3291 14.4959 14.4959 14.5201 14.5201 15.3562 15.3562 15.6998 15.6998 15.9062 15.9062 15.9767 15.9767 16.3392 16.3392 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 0.9993 0.9993 0.0064 0.0064 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0955 ( 8170 PWs) bands (ev): -42.7535 -42.7535 -42.7516 -42.7516 -42.6974 -42.6974 -42.6954 -42.6954 -19.5129 -19.5129 -19.5006 -19.5006 -19.3744 -19.3744 -19.3664 -19.3664 -18.9017 -18.9017 -18.8897 -18.8897 -18.7788 -18.7788 -18.7710 -18.7710 -18.7051 -18.7051 -18.6996 -18.6996 -18.6667 -18.6667 -18.6568 -18.6568 -0.2563 -0.2563 -0.2011 -0.2011 3.5075 3.5075 3.6761 3.6761 8.2203 8.2203 8.5830 8.5830 10.0656 10.0656 10.1263 10.1263 10.5940 10.5940 10.7692 10.7692 11.0616 11.0616 11.2846 11.2846 11.6787 11.6787 11.7214 11.7214 11.9229 11.9229 11.9762 11.9762 13.8685 13.8685 14.0521 14.0521 14.5880 14.5880 14.8352 14.8352 15.5000 15.5000 15.7277 15.7277 15.8080 15.8080 15.9420 15.9420 16.3036 16.3036 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 0.0000 0.0000 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 = 0.1250 0.3608-0.0000 ( 8153 PWs) bands (ev): -42.7368 -42.7368 -42.7331 -42.7331 -42.6966 -42.6966 -42.6929 -42.6929 -19.5188 -19.5188 -19.5013 -19.5013 -19.4330 -19.4330 -19.4204 -19.4204 -18.9138 -18.9138 -18.8920 -18.8920 -18.8334 -18.8334 -18.8186 -18.8186 -18.7528 -18.7528 -18.7418 -18.7418 -18.6867 -18.6867 -18.6672 -18.6672 0.3103 0.3103 0.3511 0.3511 3.9194 3.9194 3.9828 3.9828 8.5224 8.5224 8.6090 8.6090 8.8317 8.8317 8.9116 8.9116 10.3062 10.3062 10.6675 10.6675 10.7624 10.7624 11.1957 11.1957 11.2403 11.2403 11.3261 11.3261 11.5030 11.5030 11.5387 11.5387 13.6797 13.6797 13.7645 13.7645 14.5769 14.5769 15.0436 15.0436 16.0011 16.0011 16.2289 16.2289 16.2361 16.2361 16.3367 16.3367 16.5129 16.5157 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 0.0000 0.0000 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 = 0.1250 0.3608 0.0955 ( 8145 PWs) bands (ev): -42.7359 -42.7359 -42.7341 -42.7341 -42.6956 -42.6956 -42.6937 -42.6937 -19.5148 -19.5148 -19.5062 -19.5062 -19.4294 -19.4294 -19.4231 -19.4231 -18.9099 -18.9099 -18.8975 -18.8975 -18.8303 -18.8303 -18.8209 -18.8209 -18.7510 -18.7510 -18.7430 -18.7430 -18.6824 -18.6824 -18.6714 -18.6714 0.3203 0.3203 0.3408 0.3408 3.9353 3.9353 3.9670 3.9670 8.5505 8.5505 8.6067 8.6067 8.8164 8.8164 8.8742 8.8742 10.4755 10.4755 10.6862 10.6862 10.7354 10.7354 10.8591 10.8591 11.3722 11.3722 11.4127 11.4127 11.5043 11.5043 11.5377 11.5377 13.6167 13.6167 13.6570 13.6570 14.8865 14.8865 15.1984 15.1984 15.7029 15.7029 15.8124 15.8124 16.2529 16.2529 16.2793 16.2793 16.6280 16.6280 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 8136 PWs) bands (ev): -42.7213 -42.7213 -42.7178 -42.7178 -42.6982 -42.6982 -42.6946 -42.6946 -19.5151 -19.5151 -19.5020 -19.5020 -19.4806 -19.4806 -19.4701 -19.4701 -18.9200 -18.9200 -18.9018 -18.9018 -18.8605 -18.8605 -18.8474 -18.8474 -18.7838 -18.7838 -18.7660 -18.7660 -18.6999 -18.6999 -18.6813 -18.6813 0.7963 0.7963 0.8008 0.8008 4.2377 4.2377 4.2467 4.2467 7.5083 7.5083 7.8733 7.8733 8.7166 8.7166 9.2650 9.2650 10.0433 10.0433 10.3093 10.3093 10.5260 10.5260 10.5871 10.5871 11.2994 11.2994 11.3535 11.3535 11.3794 11.3794 11.6440 11.6440 13.3554 13.3554 13.5032 13.5032 15.3081 15.3081 15.8010 15.8010 16.0033 16.0033 16.2788 16.2788 16.3432 16.3432 16.5123 16.5123 16.6278 16.6278 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 0.0000 0.0000 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 = 0.1250 0.5052 0.0955 ( 8142 PWs) bands (ev): -42.7205 -42.7205 -42.7188 -42.7188 -42.6972 -42.6972 -42.6954 -42.6954 -19.5123 -19.5123 -19.5060 -19.5060 -19.4773 -19.4773 -19.4722 -19.4722 -18.9180 -18.9180 -18.9046 -18.9046 -18.8594 -18.8594 -18.8484 -18.8484 -18.7804 -18.7804 -18.7692 -18.7692 -18.6957 -18.6957 -18.6851 -18.6851 0.7966 0.7966 0.8004 0.8004 4.2399 4.2399 4.2444 4.2444 7.5773 7.5773 7.7513 7.7513 8.8742 8.8742 9.1353 9.1353 10.1511 10.1511 10.2916 10.2916 10.4996 10.4996 10.5421 10.5421 11.2810 11.2810 11.2953 11.2953 11.4944 11.4944 11.6095 11.6095 13.3817 13.3817 13.4581 13.4581 15.3815 15.3815 15.6538 15.6538 16.0373 16.0373 16.3287 16.3287 16.4548 16.4548 16.4997 16.4997 16.6657 16.6657 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 0.0000 0.0000 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 ( 8125 PWs) bands (ev): -42.7214 -42.7214 -42.7178 -42.7178 -42.6982 -42.6982 -42.6946 -42.6946 -19.5153 -19.5153 -19.5021 -19.5021 -19.4722 -19.4722 -19.4615 -19.4615 -18.9297 -18.9297 -18.9110 -18.9110 -18.8477 -18.8477 -18.8362 -18.8362 -18.7849 -18.7849 -18.7681 -18.7681 -18.7119 -18.7119 -18.6902 -18.6902 0.7843 0.7843 0.7928 0.7928 4.2208 4.2208 4.2468 4.2468 8.1195 8.1195 8.2158 8.2158 8.8472 8.8472 9.1786 9.1786 9.4734 9.4734 9.6742 9.6742 10.4853 10.4853 10.7278 10.7278 11.0028 11.0028 11.0736 11.0736 11.3567 11.3567 11.6703 11.6703 13.8497 13.8497 14.1608 14.1608 14.6839 14.6839 15.2791 15.2791 15.8137 15.8137 15.9607 15.9607 16.4371 16.4371 16.5414 16.5414 16.5677 16.5677 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 0.0000 0.0000 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 0.0955 ( 8151 PWs) bands (ev): -42.7206 -42.7206 -42.7188 -42.7188 -42.6972 -42.6972 -42.6954 -42.6954 -19.5124 -19.5124 -19.5060 -19.5060 -19.4690 -19.4690 -19.4637 -19.4637 -18.9276 -18.9276 -18.9137 -18.9137 -18.8468 -18.8468 -18.8370 -18.8370 -18.7840 -18.7840 -18.7689 -18.7689 -18.7078 -18.7078 -18.6938 -18.6938 0.7855 0.7855 0.7916 0.7916 4.2272 4.2272 4.2402 4.2402 8.1415 8.1415 8.1895 8.1895 8.9052 8.9052 9.0553 9.0553 9.5815 9.5815 9.6645 9.6645 10.5121 10.5121 10.6354 10.6354 11.0322 11.0322 11.0660 11.0660 11.4286 11.4286 11.5862 11.5862 13.9703 13.9703 14.3443 14.3443 14.4416 14.4416 15.0403 15.0403 15.7972 15.7972 16.2690 16.2690 16.4396 16.4396 16.5091 16.5091 16.6473 16.6473 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 0.9978 0.9978 0.2586 0.2586 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 0.5774-0.0000 ( 8126 PWs) bands (ev): -42.7117 -42.7117 -42.7082 -42.7082 -42.7021 -42.7021 -42.6986 -42.6986 -19.5071 -19.5071 -19.4953 -19.4953 -19.4946 -19.4946 -19.4841 -19.4841 -18.9423 -18.9423 -18.9246 -18.9246 -18.8411 -18.8411 -18.8350 -18.8350 -18.8043 -18.8043 -18.7800 -18.7800 -18.7240 -18.7240 -18.7020 -18.7020 0.9956 0.9956 1.0024 1.0024 4.3626 4.3626 4.3708 4.3708 7.8761 7.8761 8.0431 8.0431 8.9968 8.9968 9.1144 9.1144 9.1680 9.1680 9.3417 9.3417 10.3554 10.3554 10.5918 10.5918 10.7477 10.7477 10.8784 10.8784 11.4583 11.4583 11.8177 11.8177 13.7739 13.7739 14.4359 14.4359 15.1965 15.1965 15.5244 15.5244 15.6552 15.6552 15.9565 15.9565 16.1692 16.1692 16.2672 16.2673 16.6613 16.6613 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 0.3463 0.3463 0.0000 0.0000 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 0.5774 0.0955 ( 8116 PWs) bands (ev): -42.7110 -42.7110 -42.7093 -42.7093 -42.7010 -42.7010 -42.6993 -42.6993 -19.5052 -19.5052 -19.5004 -19.5004 -19.4899 -19.4899 -19.4857 -19.4857 -18.9402 -18.9402 -18.9272 -18.9272 -18.8404 -18.8404 -18.8358 -18.8358 -18.8031 -18.8031 -18.7811 -18.7811 -18.7205 -18.7205 -18.7050 -18.7050 0.9957 0.9957 1.0023 1.0023 4.3647 4.3647 4.3688 4.3688 7.9131 7.9131 7.9960 7.9960 8.9947 8.9947 9.0292 9.0292 9.2928 9.2928 9.3538 9.3538 10.3560 10.3560 10.4545 10.4545 10.8369 10.8369 10.8822 10.8822 11.5357 11.5357 11.7129 11.7129 13.9817 13.9817 14.3572 14.3572 15.0117 15.0117 15.2155 15.2155 15.8361 15.8361 16.0363 16.0363 16.3742 16.3742 16.4486 16.4486 16.6649 16.6650 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 0.9942 0.9942 0.0000 0.0000 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 0.1443-0.0955 ( 8160 PWs) bands (ev): -42.7648 -42.7648 -42.7629 -42.7629 -42.6998 -42.6998 -42.6978 -42.6978 -19.5129 -19.5129 -19.4979 -19.4979 -19.3394 -19.3394 -19.3301 -19.3301 -18.8946 -18.8946 -18.8828 -18.8828 -18.7351 -18.7351 -18.7284 -18.7284 -18.6786 -18.6786 -18.6684 -18.6684 -18.6518 -18.6518 -18.6492 -18.6492 -0.6156 -0.6156 -0.5345 -0.5345 3.2073 3.2073 3.4884 3.4884 7.8889 7.8889 8.6055 8.6055 10.5538 10.5538 10.5906 10.5906 10.9216 10.9216 11.0973 11.0973 11.1780 11.1780 11.7217 11.7217 11.9364 11.9364 12.3051 12.3051 12.3192 12.3192 12.8156 12.8156 14.0909 14.0909 14.1764 14.1764 14.6516 14.6516 14.7006 14.7006 15.1155 15.1155 15.3651 15.3651 15.8459 15.8459 15.8575 15.8575 16.1458 16.1458 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 0.0000 0.0000 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 0.2887-0.0955 ( 8169 PWs) bands (ev): -42.7486 -42.7486 -42.7467 -42.7467 -42.6966 -42.6966 -42.6947 -42.6947 -19.5136 -19.5136 -19.5025 -19.5025 -19.3908 -19.3908 -19.3834 -19.3834 -18.9039 -18.9039 -18.8922 -18.8922 -18.7941 -18.7941 -18.7862 -18.7862 -18.7215 -18.7215 -18.7167 -18.7167 -18.6661 -18.6661 -18.6573 -18.6573 -0.0956 -0.0956 -0.0515 -0.0515 3.6324 3.6324 3.7560 3.7560 8.3215 8.3215 8.5805 8.5805 9.5494 9.5494 9.6792 9.6792 10.6183 10.6183 10.6797 10.6797 10.9814 10.9814 11.1948 11.1948 11.5646 11.5646 11.7081 11.7081 11.9294 11.9294 12.3041 12.3041 13.3853 13.3853 13.5310 13.5310 15.0877 15.0877 15.3086 15.3086 15.5165 15.5165 15.6182 15.6182 15.8946 15.8946 16.0224 16.0224 16.2842 16.2842 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 0.0000 0.0000 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 0.4330-0.0955 ( 8135 PWs) bands (ev): -42.7300 -42.7300 -42.7282 -42.7282 -42.6957 -42.6957 -42.6939 -42.6939 -19.5158 -19.5158 -19.5082 -19.5082 -19.4522 -19.4522 -19.4465 -19.4465 -18.9069 -18.9069 -18.8971 -18.8971 -18.8466 -18.8466 -18.8392 -18.8392 -18.7641 -18.7641 -18.7563 -18.7563 -18.6786 -18.6786 -18.6700 -18.6700 0.5169 0.5169 0.5252 0.5252 4.0627 4.0627 4.0707 4.0707 7.9215 7.9215 8.0863 8.0863 8.6689 8.6689 8.9607 8.9607 10.4202 10.4202 10.7212 10.7212 10.7924 10.7924 11.0029 11.0029 11.3383 11.3383 11.3431 11.3431 11.8438 11.8438 12.2264 12.2264 12.7546 12.7546 13.0324 13.0324 15.6691 15.6691 15.8979 15.8979 16.0112 16.0112 16.1308 16.1308 16.2591 16.2591 16.2835 16.2835 16.3649 16.3649 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 0.0000 0.0000 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 =-0.1250 0.3608-0.0955 ( 8145 PWs) bands (ev): -42.7359 -42.7359 -42.7341 -42.7341 -42.6956 -42.6956 -42.6937 -42.6937 -19.5148 -19.5148 -19.5062 -19.5062 -19.4294 -19.4294 -19.4231 -19.4231 -18.9099 -18.9099 -18.8975 -18.8975 -18.8303 -18.8303 -18.8209 -18.8209 -18.7510 -18.7510 -18.7430 -18.7430 -18.6824 -18.6824 -18.6714 -18.6714 0.3203 0.3203 0.3408 0.3408 3.9353 3.9353 3.9670 3.9670 8.5505 8.5505 8.6067 8.6067 8.8164 8.8164 8.8742 8.8742 10.4755 10.4755 10.6862 10.6862 10.7354 10.7354 10.8591 10.8591 11.3722 11.3722 11.4127 11.4127 11.5043 11.5043 11.5377 11.5377 13.6167 13.6167 13.6570 13.6570 14.8865 14.8865 15.1984 15.1984 15.7029 15.7029 15.8124 15.8124 16.2529 16.2529 16.2793 16.2793 16.6280 16.6280 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 0.0000 0.0000 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 =-0.1250 0.5052-0.0955 ( 8142 PWs) bands (ev): -42.7205 -42.7205 -42.7188 -42.7188 -42.6972 -42.6972 -42.6954 -42.6954 -19.5123 -19.5123 -19.5060 -19.5060 -19.4773 -19.4773 -19.4722 -19.4722 -18.9180 -18.9180 -18.9046 -18.9046 -18.8594 -18.8594 -18.8484 -18.8484 -18.7804 -18.7804 -18.7692 -18.7692 -18.6957 -18.6957 -18.6851 -18.6851 0.7966 0.7966 0.8004 0.8004 4.2399 4.2399 4.2444 4.2444 7.5773 7.5773 7.7513 7.7513 8.8742 8.8742 9.1353 9.1353 10.1511 10.1511 10.2916 10.2916 10.4996 10.4996 10.5421 10.5421 11.2810 11.2810 11.2953 11.2953 11.4944 11.4944 11.6095 11.6095 13.3817 13.3817 13.4581 13.4581 15.3815 15.3815 15.6538 15.6538 16.0373 16.0373 16.3287 16.3287 16.4548 16.4548 16.4997 16.4997 16.6658 16.6658 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 0.0000 0.0000 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 14.4273 ev ! total energy = -528.97518327 Ry Harris-Foulkes estimate = -528.97518328 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.18085271 Ry hartree contribution = 105.75189808 Ry xc contribution = -77.19793243 Ry ewald contribution = -407.34816756 Ry smearing contrib. (-TS) = -0.00012865 Ry convergence has been achieved in 14 iterations Writing output data file Ti2CS.save init_run : 2.08s CPU 2.18s WALL ( 1 calls) electrons : 118.51s CPU 120.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 106.16s CPU 108.22s WALL ( 14 calls) sum_band : 11.07s CPU 11.19s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.06s CPU 0.05s WALL ( 15 calls) newd : 1.16s CPU 1.18s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.41s WALL ( 725 calls) cegterg : 100.80s CPU 101.89s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.97s WALL ( 350 calls) addusdens : 0.43s CPU 0.42s WALL ( 14 calls) Called by *egterg: h_psi : 54.73s CPU 55.62s WALL ( 2276 calls) s_psi : 3.76s CPU 3.72s WALL ( 2276 calls) g_psi : 0.20s CPU 0.17s WALL ( 1901 calls) cdiaghg : 29.12s CPU 29.57s WALL ( 2251 calls) cegterg:over : 5.12s CPU 4.84s WALL ( 1901 calls) cegterg:upda : 4.70s CPU 4.82s WALL ( 1901 calls) cegterg:last : 1.52s CPU 1.43s WALL ( 375 calls) cdiaghg:chol : 1.68s CPU 1.73s WALL ( 2251 calls) cdiaghg:inve : 0.99s CPU 1.24s WALL ( 2251 calls) cdiaghg:para : 2.20s CPU 2.21s WALL ( 4502 calls) Called by h_psi: h_psi:vloc : 43.88s CPU 44.74s WALL ( 2276 calls) h_psi:vnl : 10.66s CPU 10.67s WALL ( 2276 calls) add_vuspsi : 5.44s CPU 5.65s WALL ( 2276 calls) General routines calbec : 6.78s CPU 6.59s WALL ( 2626 calls) fft : 0.11s CPU 0.11s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 48.48s CPU 49.35s WALL ( 402016 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 15.94s CPU 15.99s WALL ( 402581 calls) PWSCF : 2m 4.39s CPU 2m 9.26s WALL This run was terminated on: 17:30:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=