Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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 55 32 9 2541 1130 175 Max 56 33 10 2548 1157 180 Sum 1995 1163 339 91583 41115 6367 bravais-lattice index = 14 lattice parameter (alat) = 5.3026 a.u. unit-cell volume = 425.9784 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 5.302571 celldm(2)= 1.636137 celldm(3)= 1.746258 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 1.636137 0.000000 ) a(3) = ( 0.000000 0.000000 1.746258 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.611196 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572653 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8180684 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8180684 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8180684 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8180684 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1145306), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2290612), wk = 0.0088889 k( 4) = ( 0.0000000 0.1222392 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1222392 0.1145306), wk = 0.0177778 k( 6) = ( 0.0000000 0.1222392 0.2290612), wk = 0.0177778 k( 7) = ( 0.0000000 0.2444783 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2444783 0.1145306), wk = 0.0177778 k( 9) = ( 0.0000000 0.2444783 0.2290612), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1145306), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2290612), wk = 0.0177778 k( 13) = ( 0.1111111 0.1222392 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1222392 0.1145306), wk = 0.0355556 k( 15) = ( 0.1111111 0.1222392 0.2290612), wk = 0.0355556 k( 16) = ( 0.1111111 0.2444783 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2444783 0.1145306), wk = 0.0355556 k( 18) = ( 0.1111111 0.2444783 0.2290612), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1145306), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2290612), wk = 0.0177778 k( 22) = ( 0.2222222 0.1222392 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1222392 0.1145306), wk = 0.0355556 k( 24) = ( 0.2222222 0.1222392 0.2290612), wk = 0.0355556 k( 25) = ( 0.2222222 0.2444783 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2444783 0.1145306), wk = 0.0355556 k( 27) = ( 0.2222222 0.2444783 0.2290612), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1145306), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2290612), wk = 0.0177778 k( 31) = ( 0.3333333 0.1222392 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1222392 0.1145306), wk = 0.0355556 k( 33) = ( 0.3333333 0.1222392 0.2290612), wk = 0.0355556 k( 34) = ( 0.3333333 0.2444783 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2444783 0.1145306), wk = 0.0355556 k( 36) = ( 0.3333333 0.2444783 0.2290612), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1145306), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2290612), wk = 0.0177778 k( 40) = ( 0.4444444 0.1222392 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1222392 0.1145306), wk = 0.0355556 k( 42) = ( 0.4444444 0.1222392 0.2290612), wk = 0.0355556 k( 43) = ( 0.4444444 0.2444783 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2444783 0.1145306), wk = 0.0355556 k( 45) = ( 0.4444444 0.2444783 0.2290612), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 91583 G-vectors FFT dimensions: ( 40, 72, 72) Smooth grid: 41115 G-vectors FFT dimensions: ( 32, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 288, 72) NL pseudopotentials 0.30 Mb ( 144, 136) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2543) G-vector shells 0.01 Mb ( 1272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 288, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.77536, renormalised to 60.00000 Starting wfc are 40 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 16.3 secs total energy = -749.45184372 Ry Harris-Foulkes estimate = -749.96664846 Ry estimated scf accuracy < 0.62393959 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.4 total cpu time spent up to now is 28.2 secs total energy = -746.51212521 Ry Harris-Foulkes estimate = -751.80437069 Ry estimated scf accuracy < 38.75492782 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.5 secs total energy = -749.89096597 Ry Harris-Foulkes estimate = -749.93435133 Ry estimated scf accuracy < 0.29959498 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 42.3 secs total energy = -749.88715841 Ry Harris-Foulkes estimate = -749.90328083 Ry estimated scf accuracy < 0.11093218 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.1 total cpu time spent up to now is 47.1 secs total energy = -749.88665121 Ry Harris-Foulkes estimate = -749.89086511 Ry estimated scf accuracy < 0.03333552 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 2.8 total cpu time spent up to now is 52.9 secs total energy = -749.88693549 Ry Harris-Foulkes estimate = -749.88877894 Ry estimated scf accuracy < 0.00759631 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.7 total cpu time spent up to now is 59.8 secs total energy = -749.88822768 Ry Harris-Foulkes estimate = -749.88825010 Ry estimated scf accuracy < 0.00006570 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.2 total cpu time spent up to now is 68.0 secs total energy = -749.88826014 Ry Harris-Foulkes estimate = -749.88827351 Ry estimated scf accuracy < 0.00005327 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-08, avg # of iterations = 2.3 total cpu time spent up to now is 73.5 secs total energy = -749.88826272 Ry Harris-Foulkes estimate = -749.88826397 Ry estimated scf accuracy < 0.00000752 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.1 total cpu time spent up to now is 79.4 secs total energy = -749.88826317 Ry Harris-Foulkes estimate = -749.88826337 Ry estimated scf accuracy < 0.00000094 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.3 total cpu time spent up to now is 85.7 secs total energy = -749.88826333 Ry Harris-Foulkes estimate = -749.88826333 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 4.2 total cpu time spent up to now is 94.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5125 PWs) bands (ev): -67.7904 -67.7904 -67.7834 -67.7834 -39.9468 -39.9468 -39.9221 -39.9221 -36.5784 -36.5784 -36.5543 -36.5543 -32.1538 -32.1538 -32.0991 -32.0991 -32.0426 -32.0426 -32.0323 -32.0323 -16.6289 -16.6289 -16.5365 -16.5365 -16.0838 -16.0838 -15.9642 -15.9642 -15.6673 -15.6673 -15.6667 -15.6667 10.0785 10.0785 12.1434 12.1434 12.1603 12.1603 12.2847 12.2847 12.3120 12.3120 14.0186 14.0186 14.2390 14.2390 14.4705 14.4705 14.8181 14.8181 14.9304 14.9304 15.0243 15.0243 15.5672 15.5672 16.6159 16.6159 17.0876 17.0876 17.2619 17.2619 17.5888 17.5888 17.7838 17.7838 19.1271 19.1271 19.6851 19.6851 19.7566 19.7566 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 0.8525 0.8525 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 0.1145 ( 5180 PWs) bands (ev): -67.7903 -67.7903 -67.7835 -67.7835 -39.9468 -39.9468 -39.9227 -39.9227 -36.5781 -36.5781 -36.5544 -36.5544 -32.1529 -32.1529 -32.0995 -32.0995 -32.0424 -32.0424 -32.0324 -32.0324 -16.6269 -16.6269 -16.5408 -16.5408 -16.0806 -16.0806 -15.9701 -15.9701 -15.6682 -15.6682 -15.6667 -15.6667 10.3699 10.3699 12.1641 12.1641 12.2845 12.2845 12.3294 12.3294 12.4678 12.4678 13.9315 13.9315 14.2764 14.2764 14.4709 14.4709 14.6943 14.6943 14.8097 14.8097 15.0134 15.0134 15.1498 15.1498 16.4766 16.4766 17.0095 17.0095 17.1939 17.1939 17.4336 17.4336 17.6984 17.6984 19.2049 19.2049 19.5088 19.5088 19.6655 19.6655 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 0.9988 0.9988 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 0.2291 ( 5174 PWs) bands (ev): -67.7902 -67.7902 -67.7835 -67.7835 -39.9468 -39.9468 -39.9237 -39.9237 -36.5772 -36.5772 -36.5543 -36.5543 -32.1511 -32.1511 -32.1002 -32.1002 -32.0418 -32.0418 -32.0324 -32.0324 -16.6231 -16.6231 -16.5483 -16.5483 -16.0744 -16.0744 -15.9806 -15.9806 -15.6694 -15.6694 -15.6671 -15.6671 11.1202 11.1202 11.9688 11.9688 12.4318 12.4318 12.5548 12.5548 12.8606 12.8606 13.4888 13.4888 13.9273 13.9273 14.3722 14.3722 14.5069 14.5069 14.7616 14.7616 14.8052 14.8052 15.0798 15.0798 16.3839 16.3839 16.9202 16.9202 17.0618 17.0618 17.3867 17.3867 17.5526 17.5526 18.2837 18.2837 19.2112 19.2112 19.4027 19.4027 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1222-0.0000 ( 5183 PWs) bands (ev): -67.7897 -67.7897 -67.7841 -67.7841 -39.9450 -39.9450 -39.9250 -39.9250 -36.5758 -36.5758 -36.5563 -36.5563 -32.1489 -32.1489 -32.1052 -32.1052 -32.0402 -32.0402 -32.0324 -32.0324 -16.6227 -16.6227 -16.5483 -16.5483 -16.0727 -16.0727 -15.9765 -15.9765 -15.6677 -15.6677 -15.6673 -15.6673 10.4169 10.4169 12.0959 12.0959 12.1614 12.1614 12.2626 12.2626 12.7524 12.7524 13.7859 13.7859 14.3321 14.3321 14.3785 14.3785 14.5635 14.5635 14.8641 14.8641 15.0642 15.0642 15.3852 15.3852 16.5894 16.5894 16.9678 16.9678 17.2247 17.2247 17.4737 17.4737 17.9025 17.9025 19.2989 19.2989 19.5469 19.5469 19.5628 19.5628 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 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1222 0.1145 ( 5166 PWs) bands (ev): -67.7897 -67.7897 -67.7841 -67.7841 -39.9451 -39.9451 -39.9256 -39.9256 -36.5753 -36.5753 -36.5562 -36.5562 -32.1479 -32.1479 -32.1054 -32.1054 -32.0398 -32.0398 -32.0324 -32.0324 -16.6217 -16.6217 -16.5524 -16.5524 -16.0700 -16.0700 -15.9812 -15.9812 -15.6684 -15.6684 -15.6671 -15.6671 10.6940 10.6940 12.1223 12.1223 12.3209 12.3209 12.3580 12.3580 12.8348 12.8348 13.6842 13.6842 14.1602 14.1602 14.3790 14.3790 14.5704 14.5704 14.8896 14.8896 15.0722 15.0722 15.4971 15.4971 15.9300 15.9300 16.9099 16.9099 17.0010 17.0010 17.4507 17.4507 17.9845 17.9845 18.9489 18.9489 19.3844 19.3844 19.5245 19.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1222 0.2291 ( 5171 PWs) bands (ev): -67.7896 -67.7896 -67.7842 -67.7842 -39.9452 -39.9452 -39.9265 -39.9265 -36.5746 -36.5746 -36.5561 -36.5561 -32.1464 -32.1464 -32.1058 -32.1058 -32.0393 -32.0393 -32.0323 -32.0323 -16.6197 -16.6197 -16.5595 -16.5595 -16.0648 -16.0648 -15.9896 -15.9896 -15.6693 -15.6693 -15.6673 -15.6673 11.3821 11.3821 12.0330 12.0330 12.5446 12.5446 12.6318 12.6318 13.0688 13.0688 13.3888 13.3888 13.7886 13.7886 14.4379 14.4379 14.5934 14.5934 14.6622 14.6622 14.9684 14.9684 15.1101 15.1101 16.1420 16.1420 16.7709 16.7709 16.7952 16.7952 17.0280 17.0280 17.9827 17.9827 18.2724 18.2724 19.1471 19.1471 19.2244 19.2244 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 k = 0.0000 0.2445-0.0000 ( 5144 PWs) bands (ev): -67.7880 -67.7880 -67.7858 -67.7858 -39.9398 -39.9398 -39.9321 -39.9321 -36.5690 -36.5690 -36.5615 -36.5615 -32.1355 -32.1355 -32.1192 -32.1192 -32.0358 -32.0358 -32.0331 -32.0331 -16.6040 -16.6040 -16.5758 -16.5758 -16.0439 -16.0439 -16.0075 -16.0075 -15.6682 -15.6682 -15.6681 -15.6681 11.2802 11.2802 11.9918 11.9918 12.3190 12.3190 12.4952 12.4952 12.9948 12.9948 13.1548 13.1548 14.1615 14.1615 14.3667 14.3667 14.4853 14.4853 14.5863 14.5863 14.9536 14.9536 15.1066 15.1066 16.5016 16.5016 16.7550 16.7550 17.4230 17.4230 17.8860 17.8860 18.0412 18.0412 18.2654 18.2654 19.3076 19.3076 19.3269 19.3269 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 0.0000 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 0.2445 0.1145 ( 5132 PWs) bands (ev): -67.7879 -67.7879 -67.7858 -67.7858 -39.9400 -39.9400 -39.9325 -39.9325 -36.5687 -36.5687 -36.5613 -36.5613 -32.1350 -32.1350 -32.1190 -32.1190 -32.0355 -32.0355 -32.0329 -32.0329 -16.6053 -16.6053 -16.5790 -16.5790 -16.0429 -16.0429 -16.0093 -16.0093 -15.6685 -15.6685 -15.6679 -15.6679 11.4991 11.4991 12.0899 12.0899 12.4489 12.4489 12.6157 12.6157 13.0040 13.0040 13.1770 13.1770 14.0004 14.0004 14.4625 14.4625 14.5595 14.5595 14.6627 14.6627 14.9966 14.9966 15.1309 15.1309 16.1761 16.1761 16.6595 16.6595 17.0097 17.0097 17.3943 17.3943 18.1769 18.1769 18.3286 18.3286 19.1505 19.1505 19.2942 19.2942 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2445 0.2291 ( 5160 PWs) bands (ev): -67.7879 -67.7879 -67.7858 -67.7858 -39.9403 -39.9403 -39.9332 -39.9332 -36.5682 -36.5682 -36.5611 -36.5611 -32.1342 -32.1342 -32.1190 -32.1190 -32.0351 -32.0351 -32.0327 -32.0327 -16.6072 -16.6072 -16.5843 -16.5843 -16.0409 -16.0409 -16.0126 -16.0126 -15.6688 -15.6688 -15.6679 -15.6679 11.9297 11.9297 12.1508 12.1508 12.6868 12.6868 12.8765 12.8765 13.1195 13.1195 13.5145 13.5145 13.7338 13.7338 14.3841 14.3841 14.5813 14.5813 14.6262 14.6262 15.0776 15.0776 15.1833 15.1833 15.7530 15.7530 16.2693 16.2693 16.6520 16.6520 16.7118 16.7118 18.1096 18.1096 18.2020 18.2020 18.9331 18.9331 19.0954 19.0954 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 k = 0.1111-0.0000-0.0000 ( 5169 PWs) bands (ev): -67.7887 -67.7887 -67.7818 -67.7818 -39.9400 -39.9400 -39.9151 -39.9151 -36.5827 -36.5827 -36.5587 -36.5587 -32.1517 -32.1517 -32.0971 -32.0971 -32.0570 -32.0570 -32.0468 -32.0468 -16.6307 -16.6307 -16.5411 -16.5411 -16.0778 -16.0778 -15.9589 -15.9589 -15.7171 -15.7171 -15.7155 -15.7155 10.3687 10.3687 12.3222 12.3222 12.3698 12.3698 12.3885 12.3885 12.5388 12.5388 13.9874 13.9874 14.0803 14.0803 14.1922 14.1922 14.6305 14.6305 14.8303 14.8303 14.9159 14.9159 15.7050 15.7050 16.5909 16.5909 17.1981 17.1981 17.2985 17.2985 17.5235 17.5235 17.7430 17.7430 19.0947 19.0947 19.4300 19.4300 19.5461 19.5461 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 0.9984 0.9984 0.2818 0.2818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1145 ( 5166 PWs) bands (ev): -67.7887 -67.7887 -67.7818 -67.7818 -39.9399 -39.9399 -39.9158 -39.9158 -36.5822 -36.5822 -36.5588 -36.5588 -32.1507 -32.1507 -32.0976 -32.0976 -32.0566 -32.0566 -32.0469 -32.0469 -16.6285 -16.6285 -16.5451 -16.5451 -16.0743 -16.0743 -15.9646 -15.9646 -15.7174 -15.7174 -15.7157 -15.7157 10.6514 10.6514 12.4176 12.4176 12.4379 12.4379 12.5226 12.5226 12.5651 12.5651 13.9054 13.9054 14.0600 14.0600 14.2125 14.2125 14.5843 14.5843 14.6372 14.6372 14.8188 14.8188 15.2104 15.2104 16.6741 16.6741 17.2429 17.2429 17.2839 17.2839 17.4768 17.4768 17.6681 17.6681 18.9397 18.9397 19.1656 19.1656 19.4999 19.4999 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 0.9590 0.9590 0.5346 0.5346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2291 ( 5169 PWs) bands (ev): -67.7886 -67.7886 -67.7819 -67.7819 -39.9397 -39.9397 -39.9169 -39.9169 -36.5814 -36.5814 -36.5588 -36.5588 -32.1491 -32.1491 -32.0983 -32.0983 -32.0560 -32.0560 -32.0470 -32.0470 -16.6244 -16.6244 -16.5521 -16.5521 -16.0678 -16.0678 -15.9747 -15.9747 -15.7181 -15.7181 -15.7160 -15.7160 11.3939 11.3939 12.2436 12.2436 12.5982 12.5982 12.7332 12.7332 12.8972 12.8972 13.4406 13.4406 13.8947 13.8947 14.1468 14.1468 14.2949 14.2949 14.5157 14.5157 14.6106 14.6106 14.8914 14.8914 16.8458 16.8458 17.1753 17.1753 17.3744 17.3744 17.4455 17.4455 17.5597 17.5597 18.4110 18.4110 19.1840 19.1840 19.1996 19.1996 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 0.9997 0.9997 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1222-0.0000 ( 5168 PWs) bands (ev): -67.7881 -67.7881 -67.7825 -67.7825 -39.9381 -39.9381 -39.9180 -39.9180 -36.5800 -36.5800 -36.5607 -36.5607 -32.1468 -32.1468 -32.1037 -32.1037 -32.0540 -32.0540 -32.0468 -32.0468 -16.6244 -16.6244 -16.5522 -16.5522 -16.0667 -16.0667 -15.9711 -15.9711 -15.7170 -15.7170 -15.7157 -15.7157 10.6965 10.6965 12.2431 12.2431 12.4187 12.4187 12.4722 12.4722 12.8593 12.8593 13.7653 13.7653 14.0705 14.0705 14.1988 14.1988 14.4687 14.4687 14.6928 14.6928 14.9175 14.9175 15.3621 15.3621 16.7367 16.7367 17.0655 17.0655 17.2584 17.2584 17.5961 17.5961 17.9098 17.9098 18.8653 18.8653 19.3613 19.3613 19.4206 19.4206 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 0.8823 0.8823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1222 0.1145 ( 5162 PWs) bands (ev): -67.7880 -67.7880 -67.7825 -67.7825 -39.9381 -39.9381 -39.9186 -39.9186 -36.5796 -36.5796 -36.5606 -36.5606 -32.1460 -32.1460 -32.1040 -32.1040 -32.0536 -32.0536 -32.0468 -32.0468 -16.6232 -16.6232 -16.5560 -16.5560 -16.0638 -16.0638 -15.9756 -15.9756 -15.7172 -15.7172 -15.7157 -15.7157 10.9617 10.9617 12.3281 12.3281 12.5082 12.5082 12.5806 12.5806 12.9021 12.9021 13.6391 13.6391 14.0661 14.0661 14.1724 14.1724 14.3039 14.3039 14.6727 14.6727 14.8488 14.8488 15.5835 15.5835 16.0905 16.0905 17.1463 17.1463 17.1944 17.1944 17.5005 17.5005 17.9547 17.9547 18.8060 18.8060 18.9719 18.9719 19.4582 19.4582 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1222 0.2291 ( 5158 PWs) bands (ev): -67.7880 -67.7880 -67.7825 -67.7825 -39.9380 -39.9380 -39.9195 -39.9195 -36.5789 -36.5789 -36.5606 -36.5606 -32.1446 -32.1446 -32.1045 -32.1045 -32.0531 -32.0531 -32.0467 -32.0467 -16.6207 -16.6207 -16.5625 -16.5625 -16.0584 -16.0584 -15.9837 -15.9837 -15.7176 -15.7176 -15.7158 -15.7158 11.6374 11.6374 12.2965 12.2965 12.7048 12.7048 12.7931 12.7931 13.0678 13.0678 13.3329 13.3329 13.7295 13.7295 14.2129 14.2129 14.3048 14.3048 14.6128 14.6128 14.7076 14.7076 14.9463 14.9463 16.4939 16.4939 16.9775 16.9775 17.0630 17.0630 17.2436 17.2436 18.0436 18.0436 18.4010 18.4010 18.8703 18.8703 19.2587 19.2587 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 0.9569 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2445-0.0000 ( 5155 PWs) bands (ev): -67.7863 -67.7863 -67.7842 -67.7842 -39.9327 -39.9327 -39.9250 -39.9250 -36.5734 -36.5734 -36.5660 -36.5660 -32.1341 -32.1341 -32.1181 -32.1181 -32.0496 -32.0496 -32.0472 -32.0472 -16.6058 -16.6058 -16.5784 -16.5784 -16.0378 -16.0378 -16.0016 -16.0016 -15.7168 -15.7168 -15.7161 -15.7161 11.5497 11.5497 12.2908 12.2908 12.4516 12.4516 12.7024 12.7024 13.0612 13.0612 13.2037 13.2037 14.0629 14.0629 14.0932 14.0932 14.3006 14.3006 14.4511 14.4511 14.7666 14.7666 14.9240 14.9240 16.7323 16.7323 16.9575 16.9575 17.7097 17.7097 17.7796 17.7796 18.0309 18.0309 18.3063 18.3063 19.2124 19.2124 19.2879 19.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2445 0.1145 ( 5138 PWs) bands (ev): -67.7863 -67.7863 -67.7842 -67.7842 -39.9328 -39.9328 -39.9254 -39.9254 -36.5731 -36.5731 -36.5658 -36.5658 -32.1336 -32.1336 -32.1181 -32.1181 -32.0492 -32.0492 -32.0470 -32.0470 -16.6068 -16.6068 -16.5812 -16.5812 -16.0368 -16.0368 -16.0034 -16.0034 -15.7168 -15.7168 -15.7159 -15.7159 11.7515 11.7515 12.3856 12.3856 12.5623 12.5623 12.7936 12.7936 13.0286 13.0286 13.2148 13.2148 13.9140 13.9140 14.1036 14.1036 14.3280 14.3280 14.6107 14.6107 14.8182 14.8182 15.0280 15.0280 16.3538 16.3538 16.8620 16.8620 17.2457 17.2457 17.4901 17.4901 18.1448 18.1448 18.3963 18.3963 18.9949 18.9949 19.3181 19.3181 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 0.9501 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2445 0.2291 ( 5157 PWs) bands (ev): -67.7863 -67.7863 -67.7842 -67.7842 -39.9331 -39.9331 -39.9260 -39.9260 -36.5726 -36.5726 -36.5657 -36.5657 -32.1330 -32.1330 -32.1181 -32.1181 -32.0488 -32.0488 -32.0468 -32.0468 -16.6081 -16.6081 -16.5860 -16.5860 -16.0348 -16.0348 -16.0066 -16.0066 -15.7166 -15.7166 -15.7157 -15.7157 12.1697 12.1697 12.4172 12.4172 12.8078 12.8078 12.9022 12.9022 13.1430 13.1430 13.3759 13.3759 13.6638 13.6638 14.0619 14.0619 14.4396 14.4396 14.7345 14.7345 14.8525 14.8525 15.0711 15.0711 15.8300 15.8300 16.4274 16.4274 16.9673 16.9673 17.0702 17.0702 18.2256 18.2256 18.3366 18.3366 18.9483 18.9483 19.2025 19.2025 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 k = 0.2222-0.0000-0.0000 ( 5155 PWs) bands (ev): -67.7846 -67.7846 -67.7777 -67.7777 -39.9228 -39.9228 -39.8975 -39.8975 -36.5932 -36.5932 -36.5697 -36.5697 -32.1468 -32.1468 -32.0945 -32.0945 -32.0919 -32.0919 -32.0803 -32.0803 -16.6397 -16.6397 -16.5589 -16.5589 -16.0625 -16.0625 -15.9455 -15.9455 -15.8362 -15.8362 -15.8314 -15.8314 11.1626 11.1626 12.5599 12.5599 12.6377 12.6377 12.9330 12.9330 13.2765 13.2765 13.5489 13.5489 13.6319 13.6319 14.1580 14.1580 14.2616 14.2616 14.4644 14.4644 14.8805 14.8805 15.9808 15.9808 16.4019 16.4019 16.5877 16.5877 17.6196 17.6196 17.8542 17.8542 18.2530 18.2530 18.7370 18.7370 18.7747 18.7747 19.3859 19.3859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1145 ( 5155 PWs) bands (ev): -67.7845 -67.7845 -67.7777 -67.7777 -39.9224 -39.9224 -39.8982 -39.8982 -36.5928 -36.5928 -36.5699 -36.5699 -32.1460 -32.1460 -32.0950 -32.0950 -32.0915 -32.0915 -32.0807 -32.0807 -16.6370 -16.6370 -16.5620 -16.5620 -16.0585 -16.0585 -15.9507 -15.9507 -15.8358 -15.8358 -15.8316 -15.8316 11.3987 11.3987 12.6447 12.6447 12.6977 12.6977 12.9971 12.9971 13.2885 13.2885 13.5067 13.5067 13.6266 13.6266 14.0013 14.0013 14.2724 14.2724 14.4859 14.4859 14.5526 14.5526 15.2899 15.2899 16.8693 16.8693 16.9535 16.9535 17.5985 17.5985 17.8412 17.8412 18.2180 18.2180 18.5505 18.5505 18.7027 18.7027 19.4213 19.4213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2291 ( 5155 PWs) bands (ev): -67.7845 -67.7845 -67.7778 -67.7778 -39.9217 -39.9217 -39.8994 -39.8994 -36.5921 -36.5921 -36.5703 -36.5703 -32.1446 -32.1446 -32.0958 -32.0958 -32.0908 -32.0908 -32.0813 -32.0813 -16.6322 -16.6322 -16.5675 -16.5675 -16.0511 -16.0511 -15.9600 -15.9600 -15.8352 -15.8352 -15.8322 -15.8322 12.0391 12.0391 12.6983 12.6983 12.8916 12.8916 13.0635 13.0635 13.1610 13.1610 13.4164 13.4164 13.6301 13.6301 13.8064 13.8064 13.9686 13.9686 14.2606 14.2606 14.4387 14.4387 14.6735 14.6735 17.3287 17.3287 17.5453 17.5453 17.5752 17.5752 17.7937 17.7937 18.2186 18.2186 18.5434 18.5434 18.6475 18.6475 19.1546 19.1546 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 0.0408 0.0408 0.0000 0.0000 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 = 0.2222 0.1222-0.0000 ( 5144 PWs) bands (ev): -67.7839 -67.7839 -67.7783 -67.7783 -39.9206 -39.9206 -39.9002 -39.9002 -36.5908 -36.5908 -36.5718 -36.5718 -32.1428 -32.1428 -32.1051 -32.1051 -32.0850 -32.0850 -32.0800 -32.0800 -16.6332 -16.6332 -16.5680 -16.5680 -16.0516 -16.0516 -15.9578 -15.9578 -15.8345 -15.8345 -15.8308 -15.8308 11.4370 11.4370 12.5581 12.5581 12.8213 12.8213 13.0207 13.0207 13.3146 13.3146 13.5019 13.5019 13.6610 13.6610 13.9678 13.9678 14.2078 14.2078 14.3542 14.3542 14.8477 14.8477 15.2547 15.2547 16.6647 16.6647 16.9916 16.9916 17.6285 17.6285 17.8381 17.8381 18.2805 18.2805 18.6520 18.6520 18.7284 18.7284 19.2082 19.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1222 0.1145 ( 5144 PWs) bands (ev): -67.7839 -67.7839 -67.7784 -67.7784 -39.9203 -39.9203 -39.9008 -39.9008 -36.5904 -36.5904 -36.5720 -36.5720 -32.1422 -32.1422 -32.1055 -32.1055 -32.0848 -32.0848 -32.0801 -32.0801 -16.6314 -16.6314 -16.5709 -16.5709 -16.0484 -16.0484 -15.9621 -15.9621 -15.8340 -15.8340 -15.8305 -15.8305 11.6342 11.6342 12.6379 12.6379 12.8320 12.8320 13.0909 13.0909 13.2963 13.2963 13.4538 13.4538 13.6761 13.6761 13.8712 13.8712 14.1459 14.1459 14.3398 14.3398 14.5432 14.5432 15.5988 15.5988 16.2587 16.2587 17.2898 17.2898 17.6307 17.6307 17.8250 17.8250 18.1961 18.1961 18.5368 18.5368 18.6490 18.6490 19.2453 19.2453 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 0.4268 0.4268 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 = 0.2222 0.1222 0.2291 ( 5153 PWs) bands (ev): -67.7838 -67.7838 -67.7784 -67.7784 -39.9198 -39.9198 -39.9018 -39.9018 -36.5898 -36.5898 -36.5722 -36.5722 -32.1412 -32.1412 -32.1061 -32.1061 -32.0843 -32.0843 -32.0804 -32.0804 -16.6281 -16.6281 -16.5760 -16.5760 -16.0425 -16.0425 -15.9697 -15.9697 -15.8330 -15.8330 -15.8302 -15.8302 12.1517 12.1517 12.7214 12.7214 12.8621 12.8621 13.0579 13.0579 13.1790 13.1790 13.4516 13.4516 13.6361 13.6361 13.8095 13.8095 14.0352 14.0352 14.2868 14.2868 14.4668 14.4668 14.9926 14.9926 16.7840 16.7840 17.4139 17.4139 17.6148 17.6148 17.8121 17.8121 18.2806 18.2806 18.5028 18.5028 18.6665 18.6665 19.1836 19.1837 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2445-0.0000 ( 5160 PWs) bands (ev): -67.7822 -67.7822 -67.7801 -67.7801 -39.9147 -39.9147 -39.9069 -39.9069 -36.5847 -36.5847 -36.5775 -36.5775 -32.1325 -32.1325 -32.1190 -32.1190 -32.0811 -32.0811 -32.0797 -32.0797 -16.6151 -16.6151 -16.5903 -16.5903 -16.0234 -16.0234 -15.9880 -15.9880 -15.8319 -15.8319 -15.8300 -15.8300 12.1721 12.1721 12.7443 12.7443 12.8789 12.8789 13.1409 13.1409 13.2553 13.2553 13.4816 13.4816 13.6334 13.6334 13.8367 13.8367 14.0165 14.0165 14.1208 14.1208 14.4669 14.4669 14.6826 14.6826 17.0263 17.0263 17.2318 17.2318 17.8785 17.8785 17.9036 17.9036 18.1562 18.1562 18.4808 18.4808 18.9173 18.9173 18.9896 18.9896 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 0.9815 0.9815 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 = 0.2222 0.2445 0.1145 ( 5150 PWs) bands (ev): -67.7822 -67.7822 -67.7801 -67.7801 -39.9147 -39.9147 -39.9072 -39.9072 -36.5845 -36.5845 -36.5774 -36.5774 -32.1324 -32.1324 -32.1192 -32.1192 -32.0808 -32.0808 -32.0794 -32.0794 -16.6152 -16.6152 -16.5922 -16.5922 -16.0224 -16.0224 -15.9899 -15.9899 -15.8310 -15.8310 -15.8291 -15.8291 12.2467 12.2467 12.7523 12.7523 12.8528 12.8528 13.0229 13.0229 13.3081 13.3081 13.4884 13.4884 13.6993 13.6993 13.7828 13.7828 13.9856 13.9856 14.1821 14.1821 14.5743 14.5743 15.0774 15.0774 16.5978 16.5978 17.1228 17.1228 17.7684 17.7684 17.9103 17.9103 18.0769 18.0769 18.4826 18.4826 18.9020 18.9020 19.1355 19.1355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2445 0.2291 ( 5146 PWs) bands (ev): -67.7822 -67.7822 -67.7801 -67.7801 -39.9146 -39.9146 -39.9078 -39.9078 -36.5841 -36.5841 -36.5774 -36.5774 -32.1322 -32.1322 -32.1197 -32.1197 -32.0803 -32.0803 -32.0789 -32.0789 -16.6153 -16.6153 -16.5955 -16.5955 -16.0206 -16.0206 -15.9932 -15.9932 -15.8294 -15.8294 -15.8277 -15.8277 12.4451 12.4451 12.7043 12.7043 12.7977 12.7977 12.8887 12.8887 13.3888 13.3888 13.5250 13.5250 13.6392 13.6392 13.8620 13.8620 14.0128 14.0128 14.1779 14.1779 14.9244 14.9244 15.7616 15.7616 15.8726 15.8726 16.7239 16.7239 17.6396 17.6396 17.8080 17.8080 18.4014 18.4014 18.6965 18.6965 18.9293 18.9293 19.2603 19.2603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 5135 PWs) bands (ev): -67.7798 -67.7798 -67.7730 -67.7730 -39.9031 -39.9031 -39.8774 -39.8774 -36.6055 -36.6055 -36.5824 -36.5824 -32.1491 -32.1491 -32.1258 -32.1258 -32.1232 -32.1232 -32.0835 -32.0835 -16.6599 -16.6599 -16.5936 -16.5936 -16.0451 -16.0451 -15.9588 -15.9588 -15.9469 -15.9469 -15.9289 -15.9289 12.1838 12.1838 12.6610 12.6610 12.8920 12.8920 13.0293 13.0293 13.2223 13.2223 13.5520 13.5520 13.7752 13.7752 13.9874 13.9874 14.3394 14.3394 14.8142 14.8142 14.8362 14.8362 16.0646 16.0646 16.2011 16.2011 16.2795 16.2795 17.4349 17.4349 18.0583 18.0583 18.3223 18.3223 18.4539 18.4539 19.2153 19.2153 19.4052 19.4052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1145 ( 5127 PWs) bands (ev): -67.7798 -67.7798 -67.7731 -67.7731 -39.9024 -39.9024 -39.8782 -39.8782 -36.6051 -36.6051 -36.5828 -36.5828 -32.1486 -32.1486 -32.1263 -32.1263 -32.1225 -32.1225 -32.0842 -32.0842 -16.6570 -16.6570 -16.5954 -16.5954 -16.0405 -16.0405 -15.9581 -15.9581 -15.9477 -15.9477 -15.9324 -15.9324 12.2711 12.2711 12.6669 12.6669 12.7945 12.7945 13.0081 13.0081 13.2558 13.2558 13.3595 13.3595 13.8860 13.8860 14.1287 14.1287 14.2966 14.2966 14.4768 14.4768 14.8197 14.8197 15.4764 15.4764 16.4938 16.4938 17.0785 17.0785 17.4932 17.4932 18.1398 18.1398 18.2659 18.2659 18.5290 18.5290 19.2721 19.2721 19.3905 19.3905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2291 ( 5152 PWs) bands (ev): -67.7797 -67.7797 -67.7731 -67.7731 -39.9010 -39.9010 -39.8796 -39.8796 -36.6045 -36.6045 -36.5836 -36.5836 -32.1481 -32.1481 -32.1271 -32.1271 -32.1214 -32.1214 -32.0856 -32.0856 -16.6517 -16.6517 -16.5990 -16.5990 -16.0322 -16.0322 -15.9572 -15.9572 -15.9498 -15.9498 -15.9381 -15.9381 12.4705 12.4705 12.6824 12.6824 12.7227 12.7227 12.8930 12.8930 13.1331 13.1331 13.4737 13.4737 13.8372 13.8372 13.9397 13.9397 14.2189 14.2189 14.3828 14.3828 14.6201 14.6201 15.2242 15.2242 17.0520 17.0520 17.5948 17.5948 17.8765 17.8765 18.1082 18.1082 18.3022 18.3022 18.8989 18.8989 19.2648 19.2648 19.3337 19.3337 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 0.0000 0.0000 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 = 0.3333 0.1222-0.0000 ( 5129 PWs) bands (ev): -67.7792 -67.7792 -67.7737 -67.7737 -39.9006 -39.9006 -39.8798 -39.8798 -36.6034 -36.6034 -36.5847 -36.5847 -32.1479 -32.1479 -32.1325 -32.1325 -32.1153 -32.1153 -32.0862 -32.0862 -16.6535 -16.6535 -16.5999 -16.5999 -16.0366 -16.0366 -15.9670 -15.9670 -15.9442 -15.9442 -15.9288 -15.9288 12.2988 12.2988 12.6690 12.6690 12.9265 12.9265 13.0571 13.0571 13.2613 13.2613 13.4313 13.4313 13.7556 13.7556 14.0416 14.0416 14.3601 14.3601 14.6788 14.6788 14.9570 14.9570 15.2935 15.2935 16.1790 16.1790 17.0454 17.0454 17.4701 17.4701 18.0320 18.0320 18.3106 18.3106 18.6425 18.6425 19.2077 19.2077 19.3153 19.3153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1222 0.1145 ( 5128 PWs) bands (ev): -67.7792 -67.7792 -67.7737 -67.7737 -39.9000 -39.9000 -39.8805 -39.8805 -36.6031 -36.6031 -36.5850 -36.5850 -32.1479 -32.1479 -32.1327 -32.1327 -32.1148 -32.1148 -32.0867 -32.0867 -16.6513 -16.6513 -16.6016 -16.6016 -16.0335 -16.0335 -15.9689 -15.9689 -15.9442 -15.9442 -15.9285 -15.9285 12.2864 12.2864 12.5886 12.5886 12.8387 12.8387 13.0639 13.0639 13.2777 13.2777 13.4362 13.4362 13.6797 13.6797 13.9528 13.9528 14.4456 14.4456 14.5797 14.5797 14.8373 14.8373 15.6052 15.6052 16.2991 16.2991 17.3077 17.3077 17.5556 17.5556 18.0100 18.0100 18.4863 18.4863 18.5814 18.5814 19.1763 19.1763 19.3119 19.3119 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 0.1664 0.1664 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 = 0.3333 0.1222 0.2291 ( 5140 PWs) bands (ev): -67.7791 -67.7791 -67.7738 -67.7738 -39.8990 -39.8990 -39.8816 -39.8816 -36.6026 -36.6026 -36.5857 -36.5857 -32.1478 -32.1478 -32.1332 -32.1332 -32.1139 -32.1139 -32.0875 -32.0875 -16.6473 -16.6473 -16.6047 -16.6047 -16.0281 -16.0281 -15.9729 -15.9729 -15.9427 -15.9427 -15.9289 -15.9289 12.3236 12.3236 12.4653 12.4653 12.7899 12.7899 12.9845 12.9845 13.1224 13.1224 13.4153 13.4153 13.6025 13.6025 14.0737 14.0737 14.2726 14.2726 14.6353 14.6353 14.9135 14.9135 15.4234 15.4234 17.0390 17.0390 17.6339 17.6339 17.7999 17.7999 18.1617 18.1617 18.4281 18.4281 18.8628 18.8628 19.0937 19.0937 19.2749 19.2749 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 0.0000 0.0000 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 = 0.3333 0.2445-0.0000 ( 5165 PWs) bands (ev): -67.7775 -67.7775 -67.7754 -67.7754 -39.8942 -39.8942 -39.8863 -39.8863 -36.5978 -36.5978 -36.5907 -36.5907 -32.1448 -32.1448 -32.1394 -32.1394 -32.1046 -32.1046 -32.0940 -32.0940 -16.6369 -16.6369 -16.6164 -16.6164 -16.0147 -16.0147 -15.9881 -15.9881 -15.9380 -15.9380 -15.9310 -15.9310 12.5389 12.5389 12.6316 12.6316 13.0327 13.0327 13.1475 13.1475 13.2886 13.2886 13.5880 13.5880 13.7395 13.7395 13.8596 13.8596 14.1030 14.1030 14.3532 14.3532 14.8482 14.8482 14.9993 14.9993 16.7099 16.7099 17.2902 17.2902 17.7716 17.7716 18.1361 18.1361 18.3185 18.3185 18.4828 18.4828 19.0803 19.0803 19.4290 19.4290 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 0.4190 0.4190 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 = 0.3333 0.2445 0.1145 ( 5149 PWs) bands (ev): -67.7775 -67.7775 -67.7754 -67.7754 -39.8940 -39.8940 -39.8865 -39.8865 -36.5977 -36.5977 -36.5908 -36.5908 -32.1451 -32.1451 -32.1398 -32.1398 -32.1041 -32.1041 -32.0938 -32.0938 -16.6363 -16.6363 -16.6173 -16.6173 -16.0151 -16.0151 -15.9910 -15.9910 -15.9353 -15.9353 -15.9279 -15.9279 12.3900 12.3900 12.5209 12.5209 12.8269 12.8269 13.0234 13.0234 13.3528 13.3528 13.4531 13.4531 13.6314 13.6314 13.8994 13.8994 14.2206 14.2206 14.6461 14.6461 15.0750 15.0750 15.4320 15.4320 16.6661 16.6661 17.3115 17.3115 17.8410 17.8410 18.2026 18.2026 18.4409 18.4409 18.5608 18.5608 19.0458 19.0458 19.4007 19.4007 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 0.1314 0.1314 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 = 0.3333 0.2445 0.2291 ( 5137 PWs) bands (ev): -67.7774 -67.7774 -67.7754 -67.7754 -39.8936 -39.8936 -39.8869 -39.8869 -36.5975 -36.5975 -36.5910 -36.5910 -32.1457 -32.1457 -32.1405 -32.1405 -32.1032 -32.1032 -32.0936 -32.0936 -16.6351 -16.6351 -16.6189 -16.6189 -16.0153 -16.0153 -15.9954 -15.9954 -15.9306 -15.9306 -15.9239 -15.9239 12.2488 12.2488 12.3602 12.3602 12.6315 12.6315 12.7655 12.7655 13.2967 13.2967 13.4501 13.4501 13.5428 13.5428 13.7923 13.7923 14.5989 14.5989 14.7642 14.7642 15.5901 15.5901 15.9312 15.9312 16.8224 16.8224 17.2592 17.2592 18.1575 18.1575 18.4484 18.4484 18.5871 18.5871 18.8289 18.8289 19.0686 19.0686 19.3187 19.3187 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 0.8758 0.8758 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 = 0.4444-0.0000-0.0000 ( 5113 PWs) bands (ev): -67.7768 -67.7768 -67.7700 -67.7700 -39.8902 -39.8902 -39.8642 -39.8642 -36.6137 -36.6137 -36.5908 -36.5908 -32.1668 -32.1668 -32.1516 -32.1516 -32.1270 -32.1270 -32.0797 -32.0797 -16.6811 -16.6811 -16.6270 -16.6270 -16.0357 -16.0357 -16.0270 -16.0270 -16.0083 -16.0083 -15.9197 -15.9197 12.5285 12.5285 12.6994 12.6994 12.8760 12.8760 13.1381 13.1381 13.1874 13.1874 13.4443 13.4443 13.7271 13.7271 14.3578 14.3578 14.5531 14.5531 14.7953 14.7953 15.7216 15.7216 15.8329 15.8329 16.0658 16.0658 16.5076 16.5076 17.2791 17.2791 17.6801 17.6801 18.0682 18.0682 18.6047 18.6047 19.0898 19.0898 19.6667 19.6667 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 0.6202 0.6202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1145 ( 5131 PWs) bands (ev): -67.7767 -67.7767 -67.7700 -67.7700 -39.8892 -39.8892 -39.8650 -39.8650 -36.6134 -36.6134 -36.5914 -36.5914 -32.1667 -32.1667 -32.1522 -32.1522 -32.1262 -32.1262 -32.0807 -32.0807 -16.6780 -16.6780 -16.6279 -16.6279 -16.0327 -16.0327 -16.0237 -16.0237 -16.0086 -16.0086 -15.9236 -15.9236 12.4805 12.4805 12.5893 12.5893 12.8167 12.8167 13.0153 13.0153 13.1378 13.1378 13.3081 13.3081 13.6911 13.6911 14.3166 14.3166 14.4632 14.4632 15.0534 15.0534 15.2006 15.2006 16.2450 16.2450 16.3435 16.3435 16.9680 16.9680 17.4004 17.4004 17.9093 17.9093 18.0274 18.0274 18.8266 18.8266 19.2205 19.2205 19.5968 19.5968 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2291 ( 5138 PWs) bands (ev): -67.7767 -67.7767 -67.7701 -67.7701 -39.8875 -39.8875 -39.8665 -39.8665 -36.6127 -36.6127 -36.5924 -36.5924 -32.1662 -32.1662 -32.1533 -32.1533 -32.1250 -32.1250 -32.0822 -32.0822 -16.6728 -16.6728 -16.6299 -16.6299 -16.0291 -16.0291 -16.0158 -16.0158 -16.0093 -16.0093 -15.9309 -15.9309 12.3264 12.3264 12.5098 12.5098 12.6417 12.6417 12.7925 12.7925 13.1060 13.1060 13.4702 13.4702 13.6607 13.6607 13.8878 13.8878 14.3931 14.3931 14.6475 14.6475 15.8098 15.8098 16.5500 16.5500 16.8470 16.8470 17.5633 17.5633 17.6154 17.6154 17.8865 17.8865 17.9434 17.9434 19.4258 19.4258 19.4609 19.4609 19.7825 19.7825 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 0.0000 0.0000 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 = 0.4444 0.1222-0.0000 ( 5125 PWs) bands (ev): -67.7761 -67.7761 -67.7706 -67.7706 -39.8876 -39.8876 -39.8665 -39.8665 -36.6118 -36.6118 -36.5933 -36.5933 -32.1668 -32.1668 -32.1556 -32.1556 -32.1203 -32.1203 -32.0834 -32.0834 -16.6750 -16.6750 -16.6312 -16.6312 -16.0373 -16.0373 -16.0291 -16.0291 -15.9944 -15.9944 -15.9256 -15.9256 12.4235 12.4235 12.7306 12.7306 12.8590 12.8590 13.1723 13.1723 13.2348 13.2348 13.3188 13.3188 13.5739 13.5739 14.1198 14.1198 14.9085 14.9085 15.0240 15.0240 15.2570 15.2570 15.8734 15.8734 16.1845 16.1845 16.8529 16.8529 17.3971 17.3971 17.6275 17.6275 18.1161 18.1161 18.9478 18.9478 19.1899 19.1899 19.2965 19.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1222 0.1145 ( 5130 PWs) bands (ev): -67.7761 -67.7761 -67.7706 -67.7706 -39.8867 -39.8867 -39.8672 -39.8672 -36.6115 -36.6115 -36.5938 -36.5938 -32.1669 -32.1669 -32.1562 -32.1562 -32.1197 -32.1197 -32.0841 -32.0841 -16.6726 -16.6726 -16.6320 -16.6320 -16.0373 -16.0373 -16.0274 -16.0274 -15.9915 -15.9915 -15.9276 -15.9276 12.2975 12.2975 12.5571 12.5571 12.7582 12.7582 13.0731 13.0731 13.1406 13.1406 13.4133 13.4133 13.5506 13.5506 13.9585 13.9585 14.5204 14.5204 15.1892 15.1892 15.6934 15.6934 16.2155 16.2155 16.4281 16.4281 17.0816 17.0816 17.5635 17.5635 17.7157 17.7157 18.4580 18.4580 18.8678 18.8678 19.1859 19.1859 19.3020 19.3020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1222 0.2291 ( 5139 PWs) bands (ev): -67.7760 -67.7760 -67.7707 -67.7707 -39.8853 -39.8853 -39.8683 -39.8683 -36.6111 -36.6111 -36.5946 -36.5946 -32.1669 -32.1669 -32.1572 -32.1572 -32.1186 -32.1186 -32.0851 -32.0851 -16.6683 -16.6683 -16.6336 -16.6336 -16.0361 -16.0361 -16.0264 -16.0264 -15.9853 -15.9853 -15.9315 -15.9315 12.1206 12.1206 12.3259 12.3259 12.6577 12.6577 12.9036 12.9036 13.0551 13.0551 13.2900 13.2900 13.4591 13.4591 14.0617 14.0617 14.4127 14.4127 14.8720 14.8720 16.3336 16.3336 16.6187 16.6187 17.2130 17.2130 17.5163 17.5163 17.6918 17.6918 17.9495 17.9495 18.2782 18.2782 19.1155 19.1155 19.4152 19.4152 19.6236 19.6236 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 0.9953 0.9953 0.0000 0.0000 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 = 0.4444 0.2445-0.0000 ( 5136 PWs) bands (ev): -67.7744 -67.7744 -67.7723 -67.7723 -39.8808 -39.8808 -39.8727 -39.8727 -36.6064 -36.6064 -36.5994 -36.5994 -32.1657 -32.1657 -32.1618 -32.1618 -32.1071 -32.1071 -32.0935 -32.0935 -16.6600 -16.6600 -16.6432 -16.6432 -16.0362 -16.0362 -16.0322 -16.0322 -15.9683 -15.9683 -15.9429 -15.9429 12.3483 12.3483 12.5091 12.5091 13.0060 13.0060 13.1617 13.1617 13.2039 13.2039 13.4126 13.4126 13.7375 13.7375 14.0238 14.0238 14.2004 14.2004 14.4469 14.4469 16.0560 16.0560 16.2966 16.2966 16.5059 16.5059 17.1093 17.1093 17.5002 17.5002 17.8479 17.8479 17.9491 17.9491 18.4759 18.4759 19.4651 19.4651 19.9851 19.9851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2445 0.1145 ( 5130 PWs) bands (ev): -67.7744 -67.7744 -67.7723 -67.7723 -39.8804 -39.8804 -39.8729 -39.8729 -36.6064 -36.6064 -36.5996 -36.5996 -32.1660 -32.1660 -32.1623 -32.1623 -32.1066 -32.1066 -32.0935 -32.0935 -16.6589 -16.6589 -16.6434 -16.6434 -16.0380 -16.0380 -16.0329 -16.0329 -15.9640 -15.9640 -15.9409 -15.9409 12.1855 12.1855 12.3561 12.3561 12.7828 12.7828 13.0137 13.0137 13.1830 13.1830 13.3547 13.3547 13.4482 13.4482 13.8941 13.8941 14.3982 14.3982 15.0091 15.0091 16.4252 16.4252 16.5869 16.5869 16.7527 16.7527 17.3482 17.3482 17.5803 17.5803 17.9858 17.9858 18.2052 18.2052 18.5401 18.5401 19.4377 19.4377 19.7613 19.7613 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 0.0100 0.0100 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 = 0.4444 0.2445 0.2291 ( 5131 PWs) bands (ev): -67.7744 -67.7744 -67.7723 -67.7723 -39.8798 -39.8798 -39.8733 -39.8733 -36.6063 -36.6063 -36.6000 -36.6000 -32.1666 -32.1666 -32.1632 -32.1632 -32.1059 -32.1059 -32.0936 -32.0936 -16.6571 -16.6571 -16.6438 -16.6438 -16.0398 -16.0398 -16.0348 -16.0348 -15.9571 -15.9571 -15.9382 -15.9382 11.9720 11.9720 12.1366 12.1366 12.5221 12.5221 12.7598 12.7598 13.1447 13.1447 13.2243 13.2243 13.2967 13.2967 13.7009 13.7009 14.9469 14.9469 15.2460 15.2460 16.8432 16.8432 16.9875 16.9875 17.4224 17.4224 17.8597 17.8597 18.0839 18.0839 18.3767 18.3767 18.5398 18.5398 18.8188 18.8188 19.2299 19.2299 19.4400 19.4400 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 0.0000 0.0000 0.0000 0.0000 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 17.2858 ev ! total energy = -749.88826333 Ry Harris-Foulkes estimate = -749.88826334 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -261.85865096 Ry hartree contribution = 160.46523235 Ry xc contribution = -90.29299940 Ry ewald contribution = -558.20157132 Ry smearing contrib. (-TS) = -0.00027400 Ry convergence has been achieved in 12 iterations Writing output data file TiPd.save init_run : 1.78s CPU 1.87s WALL ( 1 calls) electrons : 89.20s CPU 90.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 78.72s CPU 79.92s WALL ( 12 calls) sum_band : 9.60s CPU 9.77s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.81s CPU 0.84s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 1125 calls) cegterg : 75.59s CPU 76.60s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.21s WALL ( 540 calls) addusdens : 0.43s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 42.94s CPU 43.65s WALL ( 2533 calls) s_psi : 2.04s CPU 2.24s WALL ( 2533 calls) g_psi : 0.13s CPU 0.12s WALL ( 1948 calls) cdiaghg : 22.22s CPU 22.41s WALL ( 2488 calls) cegterg:over : 3.27s CPU 3.30s WALL ( 1948 calls) cegterg:upda : 2.74s CPU 2.69s WALL ( 1948 calls) cegterg:last : 1.12s CPU 1.15s WALL ( 599 calls) cdiaghg:chol : 1.38s CPU 1.32s WALL ( 2488 calls) cdiaghg:inve : 0.88s CPU 0.88s WALL ( 2488 calls) cdiaghg:para : 1.65s CPU 1.52s WALL ( 4976 calls) Called by h_psi: h_psi:vloc : 36.16s CPU 36.82s WALL ( 2533 calls) h_psi:vnl : 6.56s CPU 6.62s WALL ( 2533 calls) add_vuspsi : 3.55s CPU 3.47s WALL ( 2533 calls) General routines calbec : 3.96s CPU 4.12s WALL ( 3073 calls) fft : 0.13s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 39.54s CPU 40.31s WALL ( 515744 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 16.61s CPU 16.67s WALL ( 516231 calls) PWSCF : 1m34.98s CPU 1m38.94s WALL This run was terminated on: 21: 7:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=