Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:49 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 46 46 13 2156 2156 321 Max 49 49 14 2160 2160 324 Sum 1659 1659 469 77717 77717 11601 bravais-lattice index = 14 lattice parameter (alat) = 6.8843 a.u. unit-cell volume = 803.5338 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.884272 celldm(2)= 1.372495 celldm(3)= 1.794400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.372495 0.000000 ) a(3) = ( 0.000000 0.000000 1.794400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.728600 -0.000000 ) b(3) = ( 0.000000 0.000000 0.557289 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6862476 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8972001 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6862476 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8972001 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6862476 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8972001 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.6862476 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8972001 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1393223), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2786446), wk = 0.0071429 k( 4) = ( 0.0000000 0.1457200 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1457200 0.1393223), wk = 0.0285714 k( 6) = ( 0.0000000 0.1457200 -0.2786446), wk = 0.0142857 k( 7) = ( 0.0000000 0.2914400 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2914400 0.1393223), wk = 0.0285714 k( 9) = ( 0.0000000 0.2914400 -0.2786446), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1393223), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2786446), wk = 0.0142857 k( 13) = ( 0.1428571 0.1457200 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1457200 0.1393223), wk = 0.0571429 k( 15) = ( 0.1428571 0.1457200 -0.2786446), wk = 0.0285714 k( 16) = ( 0.1428571 0.2914400 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2914400 0.1393223), wk = 0.0571429 k( 18) = ( 0.1428571 0.2914400 -0.2786446), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1393223), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2786446), wk = 0.0142857 k( 22) = ( 0.2857143 0.1457200 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1457200 0.1393223), wk = 0.0571429 k( 24) = ( 0.2857143 0.1457200 -0.2786446), wk = 0.0285714 k( 25) = ( 0.2857143 0.2914400 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2914400 0.1393223), wk = 0.0571429 k( 27) = ( 0.2857143 0.2914400 -0.2786446), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1393223), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2786446), wk = 0.0142857 k( 31) = ( 0.4285714 0.1457200 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1457200 0.1393223), wk = 0.0571429 k( 33) = ( 0.4285714 0.1457200 -0.2786446), wk = 0.0285714 k( 34) = ( 0.4285714 0.2914400 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2914400 0.1393223), wk = 0.0571429 k( 36) = ( 0.4285714 0.2914400 -0.2786446), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 77717 G-vectors FFT dimensions: ( 40, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 560, 76) NL pseudopotentials 1.16 Mb ( 280, 272) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 2160) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 560, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.53 Mb ( 4320, 8) Initial potential from superposition of free atoms starting charge 63.55005, renormalised to 64.00000 Starting wfc are 32 randomized atomic wfcs + 44 random wfc total cpu time spent up to now is 3.7 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 total cpu time spent up to now is 28.6 secs total energy = -507.20381059 Ry Harris-Foulkes estimate = -507.70442493 Ry estimated scf accuracy < 0.64440338 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.4 total cpu time spent up to now is 44.3 secs total energy = -507.26090654 Ry Harris-Foulkes estimate = -508.08599917 Ry estimated scf accuracy < 2.11067501 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.5 total cpu time spent up to now is 55.2 secs total energy = -507.63595489 Ry Harris-Foulkes estimate = -507.63722888 Ry estimated scf accuracy < 0.00355224 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 11.3 total cpu time spent up to now is 74.4 secs total energy = -507.63868924 Ry Harris-Foulkes estimate = -507.63900125 Ry estimated scf accuracy < 0.00067510 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 4.9 total cpu time spent up to now is 84.8 secs total energy = -507.63880001 Ry Harris-Foulkes estimate = -507.63881430 Ry estimated scf accuracy < 0.00003799 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-08, avg # of iterations = 4.2 total cpu time spent up to now is 95.8 secs total energy = -507.63881261 Ry Harris-Foulkes estimate = -507.63881274 Ry estimated scf accuracy < 0.00000100 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 5.8 total cpu time spent up to now is 109.6 secs total energy = -507.63881305 Ry Harris-Foulkes estimate = -507.63881308 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 4.4 total cpu time spent up to now is 121.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9743 PWs) bands (ev): -43.8615 -43.8615 -43.8438 -43.8438 -43.8340 -43.8340 -43.8255 -43.8255 -20.5996 -20.5996 -20.5836 -20.5836 -20.5563 -20.5563 -20.4969 -20.4969 -19.9707 -19.9707 -19.9578 -19.9578 -19.9355 -19.9355 -19.9283 -19.9283 -19.9153 -19.9153 -19.8486 -19.8486 -19.8323 -19.8323 -19.8113 -19.8113 1.1109 1.1109 2.7017 2.7017 6.3238 6.3238 6.5667 6.5667 8.2885 8.2885 9.2053 9.2053 9.2252 9.2252 9.6996 9.6996 10.2664 10.2664 10.7249 10.7249 10.7933 10.7933 10.9337 10.9337 12.2782 12.2782 12.4881 12.4881 12.6478 12.6478 12.7661 12.7661 13.2851 13.2851 13.5173 13.5173 13.5784 13.5784 13.6110 13.6110 13.9665 13.9666 14.1669 14.1670 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 0.0000 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 0.1393 ( 9711 PWs) bands (ev): -43.8596 -43.8596 -43.8478 -43.8478 -43.8314 -43.8314 -43.8261 -43.8261 -20.5990 -20.5990 -20.5898 -20.5898 -20.5435 -20.5435 -20.5036 -20.5036 -19.9696 -19.9696 -19.9619 -19.9619 -19.9381 -19.9381 -19.9294 -19.9294 -19.9007 -19.9007 -19.8520 -19.8520 -19.8331 -19.8331 -19.8156 -19.8156 1.2906 1.2906 2.3872 2.3872 6.4147 6.4147 6.7110 6.7110 8.0983 8.0983 8.9177 8.9177 9.6892 9.6892 9.8163 9.8163 10.4996 10.4996 10.5470 10.5470 10.8348 10.8348 10.9549 10.9549 12.2223 12.2223 12.3944 12.3944 12.3971 12.3971 12.9464 12.9464 13.1599 13.1599 13.3093 13.3093 13.3717 13.3717 13.7292 13.7292 14.2502 14.2502 14.3546 14.3546 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 0.9518 0.9518 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 0.0000-0.2786 ( 9720 PWs) bands (ev): -43.8544 -43.8544 -43.8544 -43.8544 -43.8281 -43.8281 -43.8281 -43.8281 -20.5962 -20.5962 -20.5962 -20.5962 -20.5215 -20.5215 -20.5215 -20.5215 -19.9669 -19.9669 -19.9669 -19.9669 -19.9353 -19.9353 -19.9353 -19.9353 -19.8730 -19.8730 -19.8730 -19.8730 -19.8252 -19.8252 -19.8252 -19.8252 1.7787 1.7787 1.7787 1.7787 6.6374 6.6374 6.6374 6.6374 8.3680 8.3680 8.3680 8.3680 10.1328 10.1328 10.1328 10.1328 10.4106 10.4106 10.4106 10.4106 10.9042 10.9042 10.9042 10.9042 12.2277 12.2277 12.2277 12.2277 12.5207 12.5207 12.5207 12.5207 13.3095 13.3095 13.3095 13.3095 13.5651 13.5651 13.5651 13.5651 14.4703 14.4703 14.4703 14.4807 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 0.0000 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 0.1457-0.0000 ( 9703 PWs) bands (ev): -43.8590 -43.8590 -43.8420 -43.8420 -43.8368 -43.8368 -43.8271 -43.8271 -20.5959 -20.5959 -20.5765 -20.5765 -20.5594 -20.5594 -20.5051 -20.5051 -19.9620 -19.9620 -19.9579 -19.9579 -19.9378 -19.9378 -19.9254 -19.9254 -19.9065 -19.9065 -19.8574 -19.8574 -19.8346 -19.8346 -19.8199 -19.8199 1.2980 1.2980 2.6350 2.6350 6.1439 6.1439 6.7648 6.7648 7.4621 7.4621 9.0941 9.0941 9.7085 9.7085 10.0793 10.0793 10.1176 10.1176 10.5363 10.5363 10.9686 10.9686 11.1980 11.1980 12.4957 12.4957 12.5145 12.5145 12.6260 12.6260 12.6712 12.6712 13.0317 13.0317 13.4388 13.4388 13.6647 13.6647 13.8507 13.8507 13.8524 13.8524 14.2116 14.2117 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 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1457 0.1393 ( 9721 PWs) bands (ev): -43.8572 -43.8572 -43.8464 -43.8464 -43.8335 -43.8335 -43.8278 -43.8278 -20.5947 -20.5947 -20.5831 -20.5831 -20.5474 -20.5474 -20.5113 -20.5113 -19.9609 -19.9609 -19.9586 -19.9586 -19.9342 -19.9342 -19.9316 -19.9316 -19.8988 -19.8988 -19.8611 -19.8611 -19.8354 -19.8354 -19.8215 -19.8215 1.4631 1.4631 2.4026 2.4026 5.9912 5.9912 6.6738 6.6738 7.7739 7.7739 9.6119 9.6119 9.7026 9.7026 9.8094 9.8094 10.3274 10.3274 10.3808 10.3808 10.9894 10.9894 11.1852 11.1852 12.3166 12.3166 12.3797 12.3797 12.5894 12.5894 12.6639 12.6639 12.9003 12.9003 13.3004 13.3004 13.6221 13.6221 13.8206 13.8206 14.0699 14.0699 14.2797 14.2797 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1457-0.2786 ( 9708 PWs) bands (ev): -43.8525 -43.8525 -43.8525 -43.8525 -43.8299 -43.8299 -43.8299 -43.8299 -20.5904 -20.5904 -20.5904 -20.5904 -20.5276 -20.5276 -20.5276 -20.5276 -19.9590 -19.9590 -19.9590 -19.9590 -19.9347 -19.9347 -19.9347 -19.9347 -19.8794 -19.8794 -19.8794 -19.8794 -19.8283 -19.8283 -19.8283 -19.8283 1.8991 1.8991 1.8991 1.8991 6.1738 6.1738 6.1738 6.1738 8.7620 8.7620 8.7620 8.7620 10.0715 10.0715 10.0715 10.0715 10.4769 10.4769 10.4769 10.4769 10.9177 10.9177 10.9177 10.9177 12.3153 12.3153 12.3153 12.3153 12.3563 12.3563 12.3563 12.3563 13.4149 13.4149 13.4149 13.4149 13.4357 13.4357 13.4357 13.4357 14.2315 14.2315 14.2316 14.2316 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 0.0000 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 0.2914-0.0000 ( 9709 PWs) bands (ev): -43.8523 -43.8523 -43.8438 -43.8438 -43.8372 -43.8372 -43.8315 -43.8315 -20.5859 -20.5859 -20.5738 -20.5738 -20.5517 -20.5517 -20.5264 -20.5264 -19.9573 -19.9573 -19.9537 -19.9537 -19.9312 -19.9312 -19.9123 -19.9123 -19.8977 -19.8977 -19.8770 -19.8770 -19.8395 -19.8395 -19.8360 -19.8360 1.7848 1.7848 2.3295 2.3295 6.0162 6.0162 6.4125 6.4125 7.5965 7.5965 8.4908 8.4908 9.8150 9.8150 10.1077 10.1077 10.2352 10.2352 10.6284 10.6284 11.3727 11.3727 11.7603 11.7603 11.8966 11.8966 12.4397 12.4397 12.6698 12.6698 12.7245 12.7245 13.1276 13.1276 13.5599 13.5599 13.5747 13.5747 13.8245 13.8245 14.1631 14.1631 14.3538 14.3539 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 0.0000 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 0.2914 0.1393 ( 9680 PWs) bands (ev): -43.8512 -43.8512 -43.8454 -43.8454 -43.8360 -43.8360 -43.8321 -43.8321 -20.5832 -20.5832 -20.5734 -20.5734 -20.5499 -20.5499 -20.5308 -20.5308 -19.9535 -19.9535 -19.9475 -19.9475 -19.9320 -19.9320 -19.9184 -19.9184 -19.8999 -19.8999 -19.8833 -19.8833 -19.8380 -19.8380 -19.8326 -19.8326 1.8916 1.8916 2.2913 2.2913 5.6690 5.6690 5.9876 5.9876 8.3244 8.3244 9.1755 9.1755 9.8688 9.8688 10.0783 10.0783 10.2357 10.2357 10.5422 10.5422 11.1651 11.1651 11.3913 11.3913 12.0089 12.0089 12.2981 12.2981 12.4456 12.4456 12.4978 12.4978 13.3560 13.3560 13.3745 13.3745 13.6375 13.6375 13.6577 13.6577 14.1256 14.1256 14.3888 14.3888 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 0.0000 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 0.2914-0.2786 ( 9696 PWs) bands (ev): -43.8485 -43.8485 -43.8485 -43.8485 -43.8339 -43.8339 -43.8339 -43.8339 -20.5772 -20.5772 -20.5772 -20.5772 -20.5413 -20.5413 -20.5413 -20.5413 -19.9435 -19.9435 -19.9435 -19.9435 -19.9308 -19.9308 -19.9308 -19.9308 -19.8956 -19.8956 -19.8956 -19.8956 -19.8330 -19.8330 -19.8330 -19.8330 2.1258 2.1258 2.1258 2.1258 5.5516 5.5516 5.5516 5.5516 9.5067 9.5067 9.5067 9.5067 9.9863 9.9863 9.9863 9.9863 10.3276 10.3276 10.3276 10.3276 10.8434 10.8434 10.8434 10.8434 12.1375 12.1375 12.1375 12.1375 12.3147 12.3147 12.3147 12.3147 13.3771 13.3771 13.3771 13.3771 13.6048 13.6048 13.6048 13.6048 14.2446 14.2446 14.2446 14.2446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 9725 PWs) bands (ev): -43.8593 -43.8593 -43.8429 -43.8429 -43.8340 -43.8340 -43.8268 -43.8268 -20.5969 -20.5969 -20.5837 -20.5837 -20.5591 -20.5591 -20.5040 -20.5040 -19.9720 -19.9720 -19.9581 -19.9581 -19.9332 -19.9332 -19.9270 -19.9270 -19.9167 -19.9167 -19.8549 -19.8549 -19.8392 -19.8392 -19.8182 -19.8182 1.3415 1.3415 2.8676 2.8676 6.3338 6.3338 6.6441 6.6441 8.1035 8.1035 9.1900 9.1900 9.3835 9.3835 9.4141 9.4141 9.4390 9.4390 10.1255 10.1255 10.7896 10.7896 11.8857 11.8857 12.0290 12.0290 12.1105 12.1105 12.3828 12.3828 12.4546 12.4546 13.2444 13.2444 13.5958 13.5958 13.9559 13.9559 14.0695 14.0695 14.0995 14.0995 14.1263 14.1263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1393 ( 9717 PWs) bands (ev): -43.8574 -43.8574 -43.8465 -43.8465 -43.8317 -43.8317 -43.8273 -43.8273 -20.5966 -20.5966 -20.5889 -20.5889 -20.5475 -20.5475 -20.5104 -20.5104 -19.9693 -19.9693 -19.9641 -19.9641 -19.9348 -19.9348 -19.9273 -19.9273 -19.9049 -19.9049 -19.8564 -19.8564 -19.8420 -19.8420 -19.8210 -19.8210 1.5151 1.5151 2.5685 2.5685 6.4224 6.4224 6.7438 6.7438 8.0774 8.0774 8.8838 8.8838 9.2674 9.2674 9.4510 9.4510 9.9185 9.9185 10.4051 10.4051 10.7964 10.7964 11.5113 11.5113 11.8849 11.8849 11.9810 11.9810 12.4651 12.4651 12.6779 12.6779 13.0866 13.0866 13.5722 13.5722 13.7601 13.7601 14.1327 14.1327 14.3774 14.3775 14.4571 14.4572 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2786 ( 9710 PWs) bands (ev): -43.8526 -43.8526 -43.8526 -43.8526 -43.8289 -43.8289 -43.8289 -43.8289 -20.5955 -20.5955 -20.5933 -20.5933 -20.5276 -20.5276 -20.5266 -20.5266 -19.9686 -19.9686 -19.9656 -19.9656 -19.9363 -19.9363 -19.9305 -19.9305 -19.8851 -19.8851 -19.8697 -19.8697 -19.8397 -19.8397 -19.8249 -19.8249 1.9853 1.9853 1.9857 1.9857 6.6365 6.6365 6.6417 6.6417 8.4026 8.4026 8.4048 8.4048 9.3501 9.3501 9.3558 9.3558 10.4739 10.4739 10.4756 10.4756 11.0063 11.0063 11.0070 11.0070 11.8682 11.8682 11.8699 11.8699 12.4120 12.4120 12.4132 12.4132 13.6291 13.6291 13.6450 13.6450 13.8282 13.8282 13.8374 13.8374 14.3896 14.3896 14.3899 14.3899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1457-0.0000 ( 9698 PWs) bands (ev): -43.8569 -43.8569 -43.8412 -43.8412 -43.8366 -43.8366 -43.8282 -43.8282 -20.5940 -20.5940 -20.5771 -20.5771 -20.5622 -20.5622 -20.5119 -20.5119 -19.9681 -19.9681 -19.9575 -19.9575 -19.9378 -19.9378 -19.9227 -19.9227 -19.9061 -19.9061 -19.8621 -19.8621 -19.8438 -19.8438 -19.8215 -19.8215 1.5242 1.5242 2.8082 2.8082 6.1989 6.1989 6.7877 6.7877 7.5851 7.5851 8.9291 8.9291 9.1350 9.1350 9.4022 9.4022 10.1805 10.1805 10.2383 10.2383 11.0093 11.0093 11.5550 11.5550 11.8416 11.8416 12.2285 12.2285 12.7433 12.7433 12.7751 12.7751 13.2874 13.2874 13.4232 13.4232 13.6299 13.6299 13.7953 13.7953 14.2062 14.2062 14.2160 14.2160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1457 0.1393 ( 9708 PWs) bands (ev): -43.8553 -43.8553 -43.8452 -43.8452 -43.8337 -43.8337 -43.8288 -43.8288 -20.5930 -20.5930 -20.5830 -20.5830 -20.5511 -20.5511 -20.5177 -20.5177 -19.9655 -19.9655 -19.9612 -19.9612 -19.9331 -19.9331 -19.9263 -19.9263 -19.9018 -19.9018 -19.8656 -19.8656 -19.8432 -19.8432 -19.8237 -19.8237 1.6832 1.6832 2.5854 2.5854 6.0988 6.0988 6.6862 6.6862 7.8589 7.8589 8.9117 8.9117 9.1416 9.1416 9.8999 9.8999 9.9530 9.9530 10.3478 10.3478 11.0076 11.0076 11.3453 11.3453 11.8383 11.8383 12.2358 12.2358 12.5073 12.5073 12.6697 12.6697 13.1057 13.1057 13.4779 13.4779 13.6855 13.6855 14.1165 14.1165 14.1575 14.1575 14.3302 14.3302 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1457-0.2786 ( 9702 PWs) bands (ev): -43.8509 -43.8509 -43.8509 -43.8509 -43.8306 -43.8306 -43.8306 -43.8306 -20.5903 -20.5903 -20.5885 -20.5885 -20.5332 -20.5332 -20.5324 -20.5324 -19.9639 -19.9639 -19.9619 -19.9619 -19.9321 -19.9321 -19.9294 -19.9294 -19.8906 -19.8906 -19.8767 -19.8767 -19.8391 -19.8391 -19.8273 -19.8273 2.1023 2.1023 2.1028 2.1028 6.2700 6.2700 6.2742 6.2742 8.5180 8.5180 8.5191 8.5191 9.5002 9.5002 9.5020 9.5020 10.5246 10.5246 10.5263 10.5263 10.9375 10.9375 10.9395 10.9395 11.9406 11.9406 11.9420 11.9420 12.4934 12.4934 12.4978 12.4978 13.2946 13.2946 13.3078 13.3078 13.9091 13.9091 13.9137 13.9137 14.3481 14.3481 14.3495 14.3496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2914-0.0000 ( 9696 PWs) bands (ev): -43.8508 -43.8508 -43.8431 -43.8431 -43.8370 -43.8370 -43.8320 -43.8320 -20.5856 -20.5856 -20.5748 -20.5748 -20.5554 -20.5554 -20.5319 -20.5319 -19.9644 -19.9644 -19.9596 -19.9596 -19.9290 -19.9290 -19.9115 -19.9115 -19.9035 -19.9035 -19.8722 -19.8722 -19.8512 -19.8512 -19.8294 -19.8294 1.9979 1.9979 2.5223 2.5223 6.1023 6.1023 6.4585 6.4585 7.7909 7.7909 8.6564 8.6564 8.9889 8.9889 9.0628 9.0628 10.3103 10.3103 10.5290 10.5290 11.4442 11.4442 11.5467 11.5467 11.6964 11.6964 12.0396 12.0396 13.0575 13.0575 13.1431 13.1431 13.2014 13.2014 13.2754 13.2754 13.7349 13.7349 13.8330 13.8330 13.9195 13.9195 14.1874 14.1875 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 0.0056 0.0056 0.0000 0.0000 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 = 0.1429 0.2914 0.1393 ( 9698 PWs) bands (ev): -43.8498 -43.8498 -43.8445 -43.8445 -43.8360 -43.8360 -43.8326 -43.8326 -20.5833 -20.5833 -20.5746 -20.5746 -20.5535 -20.5535 -20.5359 -20.5359 -19.9612 -19.9612 -19.9569 -19.9569 -19.9276 -19.9276 -19.9162 -19.9162 -19.9032 -19.9032 -19.8819 -19.8819 -19.8441 -19.8441 -19.8302 -19.8302 2.0995 2.0995 2.4831 2.4831 5.8140 5.8140 6.1038 6.1038 8.3174 8.3174 8.8507 8.8507 9.1669 9.1669 9.4146 9.4146 10.2866 10.2866 10.4524 10.4524 11.1665 11.1665 11.3412 11.3412 11.7599 11.7599 12.1206 12.1206 12.6454 12.6454 12.8360 12.8360 13.1513 13.1513 13.5034 13.5034 13.6112 13.6112 13.9560 13.9560 14.1198 14.1199 14.2555 14.2555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2914-0.2786 ( 9712 PWs) bands (ev): -43.8473 -43.8473 -43.8473 -43.8473 -43.8341 -43.8341 -43.8341 -43.8341 -20.5784 -20.5784 -20.5776 -20.5776 -20.5456 -20.5456 -20.5453 -20.5453 -19.9558 -19.9558 -19.9557 -19.9557 -19.9249 -19.9249 -19.9225 -19.9225 -19.9006 -19.9006 -19.8924 -19.8924 -19.8373 -19.8373 -19.8327 -19.8327 2.3223 2.3223 2.3225 2.3225 5.7142 5.7142 5.7158 5.7158 8.7939 8.7939 8.7958 8.7958 9.7584 9.7584 9.7586 9.7586 10.3575 10.3575 10.3621 10.3621 10.8230 10.8230 10.8266 10.8266 11.9944 11.9944 11.9945 11.9945 12.6126 12.6126 12.6170 12.6170 13.1443 13.1443 13.1533 13.1533 13.7924 13.7924 13.7958 13.7958 14.3500 14.3500 14.3525 14.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 9702 PWs) bands (ev): -43.8532 -43.8532 -43.8405 -43.8405 -43.8344 -43.8344 -43.8308 -43.8308 -20.5889 -20.5889 -20.5826 -20.5826 -20.5666 -20.5666 -20.5232 -20.5232 -19.9766 -19.9766 -19.9499 -19.9499 -19.9418 -19.9418 -19.9254 -19.9254 -19.9064 -19.9064 -19.8680 -19.8680 -19.8591 -19.8591 -19.8345 -19.8345 2.0174 2.0174 3.3606 3.3606 5.8192 5.8192 6.2919 6.2919 7.9617 7.9617 8.3370 8.3370 9.4599 9.4599 9.7244 9.7244 9.7310 9.7310 9.9294 9.9294 10.7080 10.7080 11.1867 11.1867 11.5731 11.5731 11.7266 11.7266 11.9136 11.9136 12.1473 12.1473 13.6724 13.6724 14.0541 14.0541 14.3806 14.3806 14.4094 14.4094 14.4352 14.4352 14.6463 14.6463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1393 ( 9724 PWs) bands (ev): -43.8517 -43.8517 -43.8432 -43.8432 -43.8330 -43.8330 -43.8309 -43.8309 -20.5896 -20.5896 -20.5851 -20.5851 -20.5579 -20.5579 -20.5284 -20.5284 -19.9727 -19.9727 -19.9588 -19.9588 -19.9360 -19.9360 -19.9249 -19.9249 -19.9046 -19.9046 -19.8663 -19.8663 -19.8626 -19.8626 -19.8362 -19.8362 2.1733 2.1733 3.1038 3.1038 5.8948 5.8948 6.2529 6.2529 8.1135 8.1135 8.3702 8.3702 9.2610 9.2610 9.5658 9.5658 9.9749 9.9749 10.2531 10.2531 10.5824 10.5824 11.3005 11.3005 11.3592 11.3592 11.4785 11.4785 11.9173 11.9173 12.1433 12.1433 13.8034 13.8034 14.1198 14.1198 14.1798 14.1798 14.5087 14.5087 14.5901 14.5901 14.6576 14.6576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2786 ( 9730 PWs) bands (ev): -43.8479 -43.8479 -43.8479 -43.8479 -43.8315 -43.8315 -43.8315 -43.8315 -20.5902 -20.5902 -20.5865 -20.5865 -20.5430 -20.5430 -20.5408 -20.5408 -19.9670 -19.9670 -19.9647 -19.9647 -19.9349 -19.9349 -19.9287 -19.9287 -19.8946 -19.8946 -19.8751 -19.8751 -19.8597 -19.8597 -19.8380 -19.8380 2.5924 2.5924 2.5929 2.5929 6.0797 6.0797 6.0851 6.0851 8.3646 8.3646 8.3653 8.3653 9.2429 9.2429 9.2446 9.2446 10.3977 10.3977 10.4002 10.4002 10.7694 10.7694 10.7742 10.7742 11.3496 11.3496 11.3508 11.3508 11.9911 11.9911 11.9950 11.9950 14.0438 14.0438 14.0552 14.0552 14.3356 14.3356 14.3414 14.3414 14.6164 14.6164 14.6171 14.6172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1457-0.0000 ( 9727 PWs) bands (ev): -43.8515 -43.8515 -43.8394 -43.8394 -43.8365 -43.8365 -43.8313 -43.8313 -20.5881 -20.5881 -20.5780 -20.5780 -20.5691 -20.5691 -20.5298 -20.5298 -19.9793 -19.9793 -19.9562 -19.9562 -19.9374 -19.9374 -19.9203 -19.9203 -19.9033 -19.9033 -19.8743 -19.8743 -19.8590 -19.8590 -19.8297 -19.8297 2.1873 2.1873 3.3213 3.3213 5.8628 5.8628 6.3281 6.3281 7.9728 7.9728 7.9928 7.9928 8.7497 8.7497 9.7031 9.7031 9.9702 9.9702 10.1569 10.1569 10.7738 10.7738 11.4072 11.4072 11.4253 11.4253 11.6069 11.6069 12.2360 12.2360 12.5626 12.5626 13.5780 13.5780 13.7738 13.7738 14.1543 14.1543 14.2409 14.2409 14.3407 14.3407 14.4287 14.4287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1457 0.1393 ( 9709 PWs) bands (ev): -43.8502 -43.8502 -43.8424 -43.8424 -43.8345 -43.8345 -43.8316 -43.8316 -20.5879 -20.5879 -20.5817 -20.5817 -20.5607 -20.5607 -20.5344 -20.5344 -19.9759 -19.9759 -19.9610 -19.9610 -19.9323 -19.9323 -19.9227 -19.9227 -19.9031 -19.9031 -19.8761 -19.8761 -19.8563 -19.8563 -19.8327 -19.8327 2.3291 2.3291 3.1255 3.1255 5.8985 5.8985 6.2530 6.2530 7.6914 7.6914 8.3812 8.3812 8.7691 8.7691 9.8206 9.8206 10.1606 10.1606 10.1700 10.1700 10.7308 10.7308 11.1830 11.1830 11.3979 11.3979 11.7079 11.7079 12.0337 12.0337 12.3676 12.3676 13.5728 13.5728 14.0001 14.0001 14.0531 14.0531 14.3511 14.3511 14.4158 14.4159 14.5547 14.5548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1457-0.2786 ( 9698 PWs) bands (ev): -43.8467 -43.8467 -43.8467 -43.8467 -43.8327 -43.8327 -43.8327 -43.8327 -20.5872 -20.5872 -20.5843 -20.5843 -20.5474 -20.5474 -20.5455 -20.5455 -19.9710 -19.9710 -19.9655 -19.9655 -19.9299 -19.9299 -19.9251 -19.9251 -19.9003 -19.9003 -19.8795 -19.8795 -19.8528 -19.8528 -19.8364 -19.8364 2.7005 2.7005 2.7011 2.7011 6.0494 6.0494 6.0551 6.0551 7.9088 7.9088 7.9124 7.9124 9.5579 9.5579 9.5607 9.5607 10.2585 10.2585 10.2630 10.2630 10.8746 10.8746 10.8804 10.8804 11.4496 11.4496 11.4505 11.4505 12.0946 12.0946 12.0964 12.0964 13.7328 13.7328 13.7398 13.7398 14.3424 14.3424 14.3440 14.3440 14.5683 14.5684 14.5696 14.5696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2914-0.0000 ( 9717 PWs) bands (ev): -43.8471 -43.8471 -43.8414 -43.8414 -43.8367 -43.8367 -43.8335 -43.8335 -20.5842 -20.5842 -20.5772 -20.5772 -20.5638 -20.5638 -20.5459 -20.5459 -19.9784 -19.9784 -19.9697 -19.9697 -19.9256 -19.9256 -19.9180 -19.9180 -19.9006 -19.9006 -19.8857 -19.8857 -19.8490 -19.8490 -19.8290 -19.8290 2.6235 2.6235 3.0899 3.0899 5.9810 5.9810 6.2128 6.2128 7.8077 7.8077 8.1302 8.1302 8.3204 8.3204 9.0987 9.0987 10.0124 10.0124 10.0728 10.0728 11.0227 11.0227 11.3531 11.3531 11.5781 11.5781 11.9049 11.9049 12.7251 12.7251 12.8806 12.8806 13.0742 13.0742 13.7322 13.7322 13.9171 13.9172 14.0020 14.0020 14.1782 14.1782 14.4041 14.4042 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 0.9996 0.9996 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 = 0.2857 0.2914 0.1393 ( 9718 PWs) bands (ev): -43.8463 -43.8463 -43.8422 -43.8422 -43.8362 -43.8362 -43.8340 -43.8340 -20.5827 -20.5827 -20.5770 -20.5770 -20.5622 -20.5622 -20.5489 -20.5489 -19.9757 -19.9757 -19.9688 -19.9688 -19.9278 -19.9278 -19.9207 -19.9207 -19.8985 -19.8985 -19.8856 -19.8856 -19.8471 -19.8471 -19.8322 -19.8322 2.7102 2.7102 3.0485 3.0485 5.9044 5.9044 6.0865 6.0865 7.5628 7.5628 7.8554 7.8554 9.0126 9.0126 9.5348 9.5348 10.0346 10.0346 10.0487 10.0487 11.0573 11.0573 11.1778 11.1778 11.5634 11.5634 11.7297 11.7297 12.3559 12.3559 12.7343 12.7343 13.1343 13.1343 13.7781 13.7781 14.0314 14.0314 14.1604 14.1604 14.3440 14.3441 14.3716 14.3716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2914-0.2786 ( 9686 PWs) bands (ev): -43.8443 -43.8443 -43.8443 -43.8443 -43.8351 -43.8351 -43.8351 -43.8351 -20.5798 -20.5798 -20.5787 -20.5787 -20.5563 -20.5563 -20.5556 -20.5556 -19.9722 -19.9722 -19.9683 -19.9683 -19.9302 -19.9302 -19.9232 -19.9232 -19.8969 -19.8969 -19.8854 -19.8854 -19.8435 -19.8435 -19.8371 -19.8371 2.9017 2.9017 2.9021 2.9021 5.8929 5.8929 5.8958 5.8958 7.5915 7.5915 7.5942 7.5942 9.6407 9.6407 9.6425 9.6425 10.2934 10.2934 10.2967 10.2967 10.8219 10.8219 10.8258 10.8258 11.5808 11.5808 11.5816 11.5816 12.2733 12.2733 12.2736 12.2736 13.5540 13.5540 13.5585 13.5585 14.0373 14.0373 14.0404 14.0404 14.5576 14.5576 14.5585 14.5585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 9718 PWs) bands (ev): -43.8451 -43.8451 -43.8377 -43.8377 -43.8371 -43.8371 -43.8355 -43.8355 -20.5826 -20.5826 -20.5767 -20.5767 -20.5694 -20.5694 -20.5478 -20.5478 -19.9737 -19.9737 -19.9608 -19.9608 -19.9345 -19.9345 -19.9239 -19.9239 -19.8912 -19.8912 -19.8832 -19.8832 -19.8714 -19.8714 -19.8558 -19.8558 3.0904 3.0904 4.1619 4.1619 4.4611 4.4611 5.2141 5.2141 8.5119 8.5119 8.7542 8.7542 9.1706 9.1706 9.5267 9.5267 9.8736 9.8736 10.2330 10.2330 10.7778 10.7778 11.0842 11.0842 11.1264 11.1264 11.2909 11.2909 11.5038 11.5038 11.6548 11.6548 14.2982 14.2982 14.4445 14.4445 14.4766 14.4766 14.7378 14.7378 14.7856 14.7856 14.7954 14.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1393 ( 9701 PWs) bands (ev): -43.8442 -43.8442 -43.8391 -43.8391 -43.8367 -43.8367 -43.8354 -43.8354 -20.5817 -20.5817 -20.5735 -20.5735 -20.5695 -20.5695 -20.5514 -20.5514 -19.9692 -19.9692 -19.9576 -19.9576 -19.9408 -19.9408 -19.9289 -19.9289 -19.8889 -19.8889 -19.8791 -19.8791 -19.8728 -19.8728 -19.8575 -19.8575 3.2190 3.2190 3.9652 3.9652 4.5573 4.5573 5.0875 5.0875 8.6901 8.6901 8.8271 8.8271 9.3656 9.3656 9.5707 9.5707 9.8226 9.8226 10.3026 10.3026 10.4137 10.4137 10.8583 10.8583 11.1967 11.1967 11.2234 11.2234 11.4522 11.4522 11.6219 11.6219 14.4145 14.4145 14.4679 14.4679 14.4949 14.4950 14.7339 14.7342 14.8239 14.8244 14.8678 14.8679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2786 ( 9700 PWs) bands (ev): -43.8418 -43.8418 -43.8418 -43.8418 -43.8359 -43.8359 -43.8359 -43.8359 -20.5792 -20.5792 -20.5752 -20.5752 -20.5624 -20.5624 -20.5590 -20.5590 -19.9621 -19.9621 -19.9530 -19.9530 -19.9481 -19.9481 -19.9370 -19.9370 -19.8821 -19.8821 -19.8800 -19.8800 -19.8737 -19.8737 -19.8593 -19.8593 3.5605 3.5605 3.5605 3.5605 4.8062 4.8062 4.8079 4.8079 8.9106 8.9106 8.9153 8.9153 9.5503 9.5503 9.5594 9.5594 10.0104 10.0104 10.0120 10.0120 10.4562 10.4562 10.4593 10.4593 11.1661 11.1661 11.1686 11.1686 11.4836 11.4836 11.4888 11.4888 14.5039 14.5039 14.5119 14.5119 14.6287 14.6287 14.6333 14.6333 14.9115 14.9119 14.9134 14.9136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1457-0.0000 ( 9730 PWs) bands (ev): -43.8444 -43.8444 -43.8381 -43.8381 -43.8374 -43.8374 -43.8354 -43.8354 -20.5819 -20.5819 -20.5776 -20.5776 -20.5703 -20.5703 -20.5521 -20.5521 -19.9855 -19.9855 -19.9575 -19.9575 -19.9351 -19.9351 -19.9194 -19.9194 -19.8987 -19.8987 -19.8921 -19.8921 -19.8596 -19.8596 -19.8422 -19.8422 3.2404 3.2404 4.1505 4.1505 4.5837 4.5837 5.2312 5.2312 8.2539 8.2539 8.4072 8.4072 9.2418 9.2418 9.4195 9.4195 9.5987 9.5987 9.9651 9.9651 10.7022 10.7022 11.0442 11.0442 11.4312 11.4312 11.6722 11.6722 11.7507 11.7507 12.1237 12.1237 13.7028 13.7028 14.0205 14.0205 14.4791 14.4792 14.5307 14.5308 14.5664 14.5665 14.7501 14.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1457 0.1393 ( 9717 PWs) bands (ev): -43.8436 -43.8436 -43.8390 -43.8390 -43.8373 -43.8373 -43.8356 -43.8356 -20.5812 -20.5812 -20.5753 -20.5753 -20.5700 -20.5700 -20.5552 -20.5552 -19.9814 -19.9814 -19.9589 -19.9589 -19.9348 -19.9348 -19.9286 -19.9286 -19.8947 -19.8947 -19.8854 -19.8854 -19.8614 -19.8614 -19.8454 -19.8454 3.3559 3.3559 3.9948 3.9948 4.6669 4.6669 5.1231 5.1231 8.1773 8.1773 8.6714 8.6714 9.1003 9.1003 9.4395 9.4395 9.7348 9.7348 10.1263 10.1263 10.6192 10.6192 10.9083 10.9083 11.3734 11.3734 11.5474 11.5474 11.6492 11.6492 11.9390 11.9390 13.8943 13.8943 14.2390 14.2390 14.5275 14.5275 14.5611 14.5611 14.6620 14.6621 14.7428 14.7428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1457-0.2786 ( 9712 PWs) bands (ev): -43.8414 -43.8414 -43.8414 -43.8414 -43.8363 -43.8363 -43.8363 -43.8363 -20.5792 -20.5792 -20.5763 -20.5763 -20.5645 -20.5645 -20.5614 -20.5614 -19.9758 -19.9758 -19.9607 -19.9607 -19.9393 -19.9393 -19.9318 -19.9318 -19.8916 -19.8916 -19.8790 -19.8790 -19.8633 -19.8633 -19.8495 -19.8495 3.6558 3.6558 3.6558 3.6558 4.8818 4.8818 4.8834 4.8834 8.4159 8.4159 8.4181 8.4181 9.2759 9.2759 9.2818 9.2818 10.1932 10.1932 10.1935 10.1935 10.5989 10.5989 10.6015 10.6015 11.3590 11.3590 11.3609 11.3609 11.6347 11.6347 11.6369 11.6369 14.2715 14.2715 14.2741 14.2741 14.5493 14.5493 14.5508 14.5508 14.8248 14.8252 14.8271 14.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2914-0.0000 ( 9729 PWs) bands (ev): -43.8426 -43.8426 -43.8403 -43.8403 -43.8366 -43.8366 -43.8358 -43.8358 -20.5810 -20.5810 -20.5788 -20.5788 -20.5695 -20.5695 -20.5616 -20.5616 -19.9881 -19.9881 -19.9761 -19.9761 -19.9245 -19.9245 -19.9173 -19.9173 -19.9038 -19.9038 -19.8991 -19.8991 -19.8413 -19.8413 -19.8328 -19.8328 3.6182 3.6182 3.9968 3.9968 4.8825 4.8825 5.1566 5.1566 7.8900 7.8900 8.1010 8.1010 8.8721 8.8721 9.1798 9.1798 9.6606 9.6606 9.8173 9.8173 10.5897 10.5897 10.7977 10.7977 11.9068 11.9068 12.2721 12.2721 12.4911 12.4911 12.6852 12.6852 12.8392 12.8392 13.3023 13.3023 13.8227 13.8227 14.0274 14.0274 14.5862 14.5863 14.6912 14.6918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2914 0.1393 ( 9731 PWs) bands (ev): -43.8420 -43.8420 -43.8400 -43.8400 -43.8372 -43.8372 -43.8362 -43.8362 -20.5801 -20.5801 -20.5779 -20.5779 -20.5695 -20.5695 -20.5632 -20.5632 -19.9852 -19.9852 -19.9753 -19.9753 -19.9321 -19.9321 -19.9258 -19.9258 -19.8955 -19.8955 -19.8876 -19.8876 -19.8447 -19.8447 -19.8371 -19.8371 3.6832 3.6832 3.9546 3.9546 4.9179 4.9179 5.1121 5.1121 7.7970 7.7970 8.0492 8.0492 8.8194 8.8194 9.0597 9.0597 9.8837 9.8837 10.1018 10.1018 10.7247 10.7247 10.8668 10.8668 11.6672 11.6672 11.8968 11.8968 12.0235 12.0235 12.2981 12.2981 13.3688 13.3688 13.7273 13.7273 14.1531 14.1531 14.2649 14.2650 14.5960 14.5964 14.6828 14.6833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2914-0.2786 ( 9690 PWs) bands (ev): -43.8405 -43.8405 -43.8405 -43.8405 -43.8372 -43.8372 -43.8372 -43.8372 -20.5785 -20.5785 -20.5778 -20.5778 -20.5679 -20.5679 -20.5663 -20.5663 -19.9817 -19.9817 -19.9745 -19.9745 -19.9387 -19.9387 -19.9309 -19.9309 -19.8876 -19.8876 -19.8786 -19.8786 -19.8487 -19.8487 -19.8428 -19.8428 3.8300 3.8300 3.8302 3.8302 5.0096 5.0096 5.0104 5.0104 7.8615 7.8615 7.8618 7.8618 8.8238 8.8238 8.8258 8.8258 10.4837 10.4837 10.4838 10.4838 10.7455 10.7455 10.7469 10.7469 11.5041 11.5041 11.5047 11.5047 11.8137 11.8137 11.8138 11.8138 14.0530 14.0530 14.0541 14.0541 14.2795 14.2795 14.2811 14.2811 14.7031 14.7033 14.7040 14.7041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9870 ev ! total energy = -507.63881307 Ry Harris-Foulkes estimate = -507.63881307 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.93071644 Ry hartree contribution = 110.77783022 Ry xc contribution = -82.59587189 Ry ewald contribution = -362.89004083 Ry smearing contrib. (-TS) = -0.00001413 Ry convergence has been achieved in 8 iterations Writing output data file TiSi.save init_run : 2.56s CPU 2.69s WALL ( 1 calls) electrons : 116.47s CPU 117.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.39s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 106.08s CPU 107.20s WALL ( 8 calls) sum_band : 9.56s CPU 9.66s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.84s CPU 0.86s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.42s WALL ( 612 calls) cegterg : 99.85s CPU 100.85s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.42s WALL ( 288 calls) addusdens : 0.24s CPU 0.25s WALL ( 8 calls) Called by *egterg: h_psi : 52.86s CPU 53.39s WALL ( 2126 calls) s_psi : 5.71s CPU 5.74s WALL ( 2126 calls) g_psi : 0.19s CPU 0.20s WALL ( 1802 calls) cdiaghg : 26.97s CPU 27.28s WALL ( 2090 calls) cegterg:over : 5.57s CPU 5.56s WALL ( 1802 calls) cegterg:upda : 5.70s CPU 5.70s WALL ( 1802 calls) cegterg:last : 2.06s CPU 2.03s WALL ( 371 calls) cdiaghg:chol : 1.56s CPU 1.60s WALL ( 2090 calls) cdiaghg:inve : 1.19s CPU 1.14s WALL ( 2090 calls) cdiaghg:para : 1.99s CPU 2.06s WALL ( 4180 calls) Called by h_psi: h_psi:vloc : 39.52s CPU 40.15s WALL ( 2126 calls) h_psi:vnl : 13.08s CPU 12.97s WALL ( 2126 calls) add_vuspsi : 7.15s CPU 7.11s WALL ( 2126 calls) General routines calbec : 7.50s CPU 7.44s WALL ( 2414 calls) fft : 0.05s CPU 0.05s WALL ( 167 calls) fftw : 43.13s CPU 43.67s WALL ( 370104 calls) Parallel routines fft_scatter : 16.02s CPU 16.86s WALL ( 370271 calls) PWSCF : 2m 3.92s CPU 2m 9.17s WALL This run was terminated on: 21:16:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=