Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:52 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 55 55 15 2547 2547 377 Max 56 56 16 2550 2550 384 Sum 1983 1983 549 91731 91731 13689 bravais-lattice index = 14 lattice parameter (alat) = 6.6027 a.u. unit-cell volume = 948.0175 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 6.602703 celldm(2)= 1.780767 celldm(3)= 1.849456 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 1.780767 0.000000 ) a(3) = ( 0.000000 0.000000 1.849456 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.561556 -0.000000 ) b(3) = ( 0.000000 0.000000 0.540699 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.8903835 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9247281 ) 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 ) ( -0.8903835 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9247281 ) 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 ) ( -0.8903835 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9247281 ) 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 ) ( 0.8903835 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9247281 ) 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 = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1351749), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2703497), wk = 0.0089286 k( 4) = ( 0.0000000 0.1403889 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1403889 0.1351749), wk = 0.0357143 k( 6) = ( 0.0000000 0.1403889 -0.2703497), wk = 0.0178571 k( 7) = ( 0.0000000 -0.2807779 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.2807779 0.1351749), wk = 0.0178571 k( 9) = ( 0.0000000 -0.2807779 -0.2703497), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1351749), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2703497), wk = 0.0178571 k( 13) = ( 0.1428571 0.1403889 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1403889 0.1351749), wk = 0.0714286 k( 15) = ( 0.1428571 0.1403889 -0.2703497), wk = 0.0357143 k( 16) = ( 0.1428571 -0.2807779 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.2807779 0.1351749), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2807779 -0.2703497), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1351749), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2703497), wk = 0.0178571 k( 22) = ( 0.2857143 0.1403889 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1403889 0.1351749), wk = 0.0714286 k( 24) = ( 0.2857143 0.1403889 -0.2703497), wk = 0.0357143 k( 25) = ( 0.2857143 -0.2807779 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.2807779 0.1351749), wk = 0.0357143 k( 27) = ( 0.2857143 -0.2807779 -0.2703497), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1351749), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2703497), wk = 0.0178571 k( 31) = ( 0.4285714 0.1403889 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1403889 0.1351749), wk = 0.0714286 k( 33) = ( 0.4285714 0.1403889 -0.2703497), wk = 0.0357143 k( 34) = ( 0.4285714 -0.2807779 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.2807779 0.1351749), wk = 0.0357143 k( 36) = ( 0.4285714 -0.2807779 -0.2703497), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 91731 G-vectors FFT dimensions: ( 40, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 652, 86) NL pseudopotentials 0.96 Mb ( 326, 192) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2549) G-vector shells 0.01 Mb ( 1302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 652, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 71.55195, renormalised to 72.00000 Starting wfc are 32 randomized atomic wfcs + 54 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 6.9 total cpu time spent up to now is 47.8 secs total energy = -545.36974899 Ry Harris-Foulkes estimate = -545.51041101 Ry estimated scf accuracy < 0.22368196 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 3.9 total cpu time spent up to now is 62.9 secs total energy = -545.41024403 Ry Harris-Foulkes estimate = -545.48626866 Ry estimated scf accuracy < 0.13663006 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.5 total cpu time spent up to now is 74.9 secs total energy = -545.44301979 Ry Harris-Foulkes estimate = -545.44977190 Ry estimated scf accuracy < 0.01344260 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 6.3 total cpu time spent up to now is 90.5 secs total energy = -545.44651281 Ry Harris-Foulkes estimate = -545.44784345 Ry estimated scf accuracy < 0.00301446 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 6.9 total cpu time spent up to now is 105.0 secs total energy = -545.44717560 Ry Harris-Foulkes estimate = -545.44718222 Ry estimated scf accuracy < 0.00004361 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 8.2 total cpu time spent up to now is 125.2 secs total energy = -545.44720285 Ry Harris-Foulkes estimate = -545.44720518 Ry estimated scf accuracy < 0.00000656 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-09, avg # of iterations = 3.3 total cpu time spent up to now is 136.1 secs total energy = -545.44720398 Ry Harris-Foulkes estimate = -545.44720398 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 5.3 total cpu time spent up to now is 153.8 secs total energy = -545.44720407 Ry Harris-Foulkes estimate = -545.44720409 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 3.1 total cpu time spent up to now is 164.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11449 PWs) bands (ev): -44.8262 -44.8262 -44.8170 -44.8170 -44.7888 -44.7888 -44.7801 -44.7801 -21.5773 -21.5773 -21.5548 -21.5548 -21.5191 -21.5191 -21.4709 -21.4709 -20.9541 -20.9541 -20.9336 -20.9336 -20.9090 -20.9090 -20.9049 -20.9049 -20.8543 -20.8543 -20.8499 -20.8499 -20.7667 -20.7667 -20.7572 -20.7572 -2.9782 -2.9782 -1.6978 -1.6978 -1.5433 -1.5433 -1.4391 -1.4391 5.3035 5.3035 5.5234 5.5234 6.8064 6.8064 7.5284 7.5284 7.6090 7.6090 8.7255 8.7255 9.0603 9.0603 9.3245 9.3245 9.7174 9.7174 9.8917 9.8917 10.4815 10.4815 10.9044 10.9044 10.9417 10.9417 10.9901 10.9901 12.0580 12.0580 12.1174 12.1174 12.4755 12.4755 12.9133 12.9133 13.1191 13.1191 13.3599 13.3599 13.6851 13.6851 13.7035 13.7035 13.7849 13.7849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2272 0.2272 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 0.1352 ( 11489 PWs) bands (ev): -44.8248 -44.8248 -44.8183 -44.8183 -44.7876 -44.7876 -44.7813 -44.7813 -21.5736 -21.5736 -21.5578 -21.5578 -21.5113 -21.5113 -21.4773 -21.4773 -20.9489 -20.9489 -20.9344 -20.9344 -20.9037 -20.9037 -20.8982 -20.8982 -20.8656 -20.8656 -20.8576 -20.8576 -20.7653 -20.7653 -20.7586 -20.7586 -2.8305 -2.8305 -1.9664 -1.9664 -1.4826 -1.4826 -1.4412 -1.4412 5.5821 5.5821 5.7628 5.7628 6.3694 6.3694 7.6303 7.6303 7.9035 7.9035 8.7813 8.7813 8.9477 8.9477 9.2647 9.2647 9.4496 9.4496 9.4622 9.4622 10.2463 10.2463 10.5665 10.5665 11.0546 11.0546 11.6691 11.6691 11.8068 11.8068 12.5479 12.5479 12.5619 12.5619 13.0326 13.0326 13.1077 13.1077 13.2976 13.2976 13.5106 13.5106 13.7271 13.7271 13.9078 13.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0005 0.0005 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 0.0000-0.2703 ( 11474 PWs) bands (ev): -44.8216 -44.8216 -44.8216 -44.8216 -44.7845 -44.7845 -44.7845 -44.7845 -21.5652 -21.5652 -21.5652 -21.5652 -21.4937 -21.4937 -21.4937 -21.4937 -20.9395 -20.9395 -20.9395 -20.9395 -20.8886 -20.8886 -20.8886 -20.8886 -20.8774 -20.8774 -20.8774 -20.8774 -20.7620 -20.7620 -20.7620 -20.7620 -2.4386 -2.4386 -2.4386 -2.4386 -1.4515 -1.4515 -1.4515 -1.4515 5.8368 5.8368 5.8368 5.8368 6.9152 6.9152 6.9152 6.9152 8.2429 8.2429 8.2429 8.2429 9.0383 9.0383 9.0383 9.0383 9.6971 9.6971 9.6971 9.6971 9.9203 9.9203 9.9203 9.9203 11.4983 11.4983 11.4983 11.4983 12.4832 12.4832 12.4832 12.4832 12.7304 12.7304 12.7304 12.7304 13.0905 13.0905 13.0905 13.0905 13.8384 13.8384 13.8384 13.8384 14.1771 14.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1437 0.1437 0.1437 0.1437 0.0000 0.0000 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 0.1404-0.0000 ( 11479 PWs) bands (ev): -44.8249 -44.8249 -44.8185 -44.8185 -44.7874 -44.7874 -44.7812 -44.7812 -21.5745 -21.5745 -21.5592 -21.5592 -21.5104 -21.5104 -21.4771 -21.4771 -20.9498 -20.9498 -20.9341 -20.9341 -20.9090 -20.9090 -20.9040 -20.9040 -20.8539 -20.8539 -20.8508 -20.8508 -20.7682 -20.7682 -20.7611 -20.7611 -2.8193 -2.8193 -1.8686 -1.8686 -1.6457 -1.6457 -1.4096 -1.4096 5.3722 5.3722 6.2272 6.2272 6.7863 6.7863 7.0914 7.0914 8.0395 8.0395 8.8211 8.8211 8.8710 8.8710 9.1270 9.1270 9.4749 9.4749 9.7112 9.7112 9.7812 9.7812 10.5508 10.5508 11.0244 11.0244 11.0308 11.0308 12.1109 12.1109 12.1993 12.1993 12.6943 12.6943 12.7860 12.7860 13.1421 13.1421 13.2284 13.2284 13.2561 13.2561 13.6808 13.6808 13.9650 13.9650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404 0.1352 ( 11449 PWs) bands (ev): -44.8239 -44.8239 -44.8193 -44.8193 -44.7867 -44.7867 -44.7823 -44.7823 -21.5709 -21.5709 -21.5597 -21.5597 -21.5062 -21.5062 -21.4822 -21.4822 -20.9451 -20.9451 -20.9340 -20.9340 -20.9030 -20.9030 -20.8987 -20.8987 -20.8647 -20.8647 -20.8591 -20.8591 -20.7671 -20.7671 -20.7621 -20.7621 -2.6830 -2.6830 -1.9446 -1.9446 -1.7116 -1.7116 -1.4644 -1.4644 5.7606 5.7606 6.1989 6.1989 6.4889 6.4889 7.4512 7.4512 8.0911 8.0911 8.6607 8.6607 8.8501 8.8501 8.9254 8.9254 9.2589 9.2589 9.6024 9.6024 9.7120 9.7120 10.3244 10.3244 11.1533 11.1533 11.5812 11.5812 12.0222 12.0222 12.3716 12.3716 12.7456 12.7456 12.7609 12.7609 13.0770 13.0770 13.2890 13.2890 13.4222 13.4222 13.7732 13.7732 13.8048 13.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 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 0.1404-0.2703 ( 11460 PWs) bands (ev): -44.8214 -44.8214 -44.8214 -44.8214 -44.7846 -44.7846 -44.7846 -44.7846 -21.5638 -21.5638 -21.5638 -21.5638 -21.4946 -21.4946 -21.4946 -21.4946 -20.9372 -20.9372 -20.9372 -20.9372 -20.8875 -20.8875 -20.8875 -20.8875 -20.8790 -20.8790 -20.8790 -20.8790 -20.7646 -20.7646 -20.7646 -20.7646 -2.3277 -2.3277 -2.3277 -2.3277 -1.6033 -1.6033 -1.6033 -1.6033 6.1541 6.1541 6.1541 6.1541 6.9444 6.9444 6.9444 6.9444 8.1276 8.1276 8.1276 8.1276 9.0952 9.0952 9.0952 9.0952 9.3242 9.3242 9.3242 9.3242 9.8424 9.8424 9.8424 9.8424 11.4587 11.4587 11.4587 11.4587 12.5567 12.5567 12.5567 12.5567 12.6457 12.6457 12.6457 12.6457 13.1019 13.1019 13.1019 13.1019 13.7682 13.7682 13.7683 13.7688 13.8092 13.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2808 0.0000 ( 11498 PWs) bands (ev): -44.8218 -44.8218 -44.8218 -44.8218 -44.7842 -44.7842 -44.7842 -44.7842 -21.5674 -21.5674 -21.5674 -21.5674 -21.4928 -21.4928 -21.4928 -21.4928 -20.9405 -20.9405 -20.9405 -20.9405 -20.9055 -20.9055 -20.9055 -20.9055 -20.8527 -20.8527 -20.8527 -20.8527 -20.7674 -20.7674 -20.7674 -20.7674 -2.3938 -2.3938 -2.3938 -2.3938 -1.5184 -1.5184 -1.5184 -1.5184 5.9422 5.9422 5.9422 5.9422 7.5945 7.5945 7.5945 7.5945 7.8231 7.8231 7.8231 7.8231 9.0034 9.0034 9.0034 9.0034 9.1025 9.1025 9.1025 9.1025 10.0275 10.0275 10.0275 10.0275 11.1649 11.1649 11.1649 11.1649 12.2395 12.2395 12.2395 12.2395 12.4755 12.4755 12.4755 12.4755 13.2537 13.2537 13.2537 13.2537 13.4436 13.4436 13.4436 13.4436 14.0124 14.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2271 0.2271 0.2271 0.2271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2808 0.1352 ( 11496 PWs) bands (ev): -44.8216 -44.8216 -44.8216 -44.8216 -44.7845 -44.7845 -44.7845 -44.7845 -21.5649 -21.5649 -21.5649 -21.5649 -21.4941 -21.4941 -21.4941 -21.4941 -20.9376 -20.9376 -20.9376 -20.9376 -20.9003 -20.9003 -20.9003 -20.9003 -20.8624 -20.8624 -20.8624 -20.8624 -20.7674 -20.7674 -20.7674 -20.7674 -2.2963 -2.2963 -2.2963 -2.2963 -1.6455 -1.6455 -1.6455 -1.6455 6.2073 6.2073 6.2073 6.2073 7.2133 7.2133 7.2133 7.2133 8.0742 8.0742 8.0742 8.0742 8.9013 8.9013 8.9013 8.9013 9.0898 9.0898 9.0898 9.0898 9.9108 9.9108 9.9108 9.9108 11.3774 11.3774 11.3774 11.3774 12.2692 12.2692 12.2692 12.2692 12.5205 12.5205 12.5205 12.5205 13.2421 13.2421 13.2421 13.2421 13.5324 13.5324 13.5324 13.5324 13.9636 13.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2808-0.2703 ( 11472 PWs) bands (ev): -44.8213 -44.8213 -44.8213 -44.8213 -44.7848 -44.7848 -44.7848 -44.7848 -21.5623 -21.5623 -21.5623 -21.5623 -21.4955 -21.4955 -21.4955 -21.4955 -20.9348 -20.9348 -20.9348 -20.9348 -20.8849 -20.8849 -20.8849 -20.8849 -20.8820 -20.8820 -20.8820 -20.8820 -20.7673 -20.7673 -20.7673 -20.7673 -2.1330 -2.1330 -2.1330 -2.1330 -1.8377 -1.8377 -1.8377 -1.8377 6.6384 6.6384 6.6384 6.6384 6.9506 6.9506 6.9506 6.9506 7.7985 7.7985 7.7985 7.7985 9.0507 9.0507 9.0507 9.0507 9.1677 9.1677 9.1677 9.1677 9.7826 9.7826 9.7826 9.7826 11.4265 11.4265 11.4265 11.4265 12.3726 12.3726 12.3726 12.3726 12.5796 12.5796 12.5796 12.5796 13.2613 13.2613 13.2613 13.2613 13.5714 13.5714 13.5714 13.5714 13.9620 13.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9982 0.9982 0.0001 0.0001 0.0001 0.0001 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 ( 11457 PWs) bands (ev): -44.8235 -44.8235 -44.8144 -44.8144 -44.7898 -44.7898 -44.7811 -44.7811 -21.5770 -21.5770 -21.5548 -21.5548 -21.5238 -21.5238 -21.4792 -21.4792 -20.9589 -20.9589 -20.9418 -20.9418 -20.9176 -20.9176 -20.8919 -20.8919 -20.8659 -20.8659 -20.8438 -20.8438 -20.7736 -20.7736 -20.7627 -20.7627 -2.8052 -2.8052 -1.6402 -1.6402 -1.4935 -1.4935 -1.3639 -1.3639 5.5223 5.5223 5.7099 5.7099 6.8315 6.8315 7.6368 7.6368 7.6551 7.6551 8.4280 8.4280 8.5100 8.5100 8.6506 8.6506 9.1802 9.1802 9.5063 9.5063 9.7842 9.7842 10.2359 10.2359 11.1991 11.1991 11.8273 11.8273 11.9018 11.9018 12.3860 12.3860 12.4613 12.4613 12.9445 12.9445 13.0290 13.0290 13.4185 13.4185 13.5925 13.5925 13.6825 13.6825 13.8813 13.8813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.4563 0.4563 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 0.1352 ( 11461 PWs) bands (ev): -44.8221 -44.8221 -44.8157 -44.8157 -44.7886 -44.7886 -44.7824 -44.7824 -21.5733 -21.5733 -21.5577 -21.5577 -21.5166 -21.5166 -21.4851 -21.4851 -20.9541 -20.9541 -20.9395 -20.9395 -20.9155 -20.9155 -20.8860 -20.8860 -20.8757 -20.8757 -20.8514 -20.8514 -20.7723 -20.7723 -20.7645 -20.7645 -2.6685 -2.6685 -1.8806 -1.8806 -1.4334 -1.4334 -1.3711 -1.3711 5.7791 5.7791 5.9258 5.9258 6.4931 6.4931 7.5968 7.5968 7.9378 7.9378 8.3585 8.3585 8.4140 8.4140 8.8429 8.8429 8.8765 8.8765 9.3071 9.3071 9.6885 9.6885 10.0792 10.0792 11.7419 11.7419 11.7884 11.7884 11.8509 11.8509 12.3680 12.3680 12.3752 12.3752 13.0084 13.0084 13.1625 13.1625 13.3865 13.3865 13.6095 13.6095 13.8654 13.8654 13.8893 13.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9979 0.9979 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 = 0.1429-0.0000-0.2703 ( 11498 PWs) bands (ev): -44.8189 -44.8189 -44.8189 -44.8189 -44.7855 -44.7855 -44.7855 -44.7855 -21.5657 -21.5657 -21.5644 -21.5644 -21.5003 -21.5003 -21.5001 -21.5001 -20.9455 -20.9455 -20.9427 -20.9427 -20.8996 -20.8996 -20.8990 -20.8990 -20.8696 -20.8696 -20.8681 -20.8681 -20.7688 -20.7688 -20.7683 -20.7683 -2.3085 -2.3085 -2.3082 -2.3082 -1.3944 -1.3944 -1.3915 -1.3915 6.0233 6.0233 6.0338 6.0338 6.9258 6.9258 6.9288 6.9288 8.1386 8.1386 8.2042 8.2042 8.3891 8.3891 8.4279 8.4279 9.2860 9.2860 9.3378 9.3378 9.6542 9.6542 9.7125 9.7125 11.7470 11.7470 11.7582 11.7582 12.2990 12.2990 12.3017 12.3017 12.7144 12.7144 12.7172 12.7172 13.1890 13.1890 13.1982 13.1982 13.8104 13.8105 13.8209 13.8209 13.9183 13.9185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404-0.0000 ( 11459 PWs) bands (ev): -44.8223 -44.8223 -44.8159 -44.8159 -44.7884 -44.7884 -44.7822 -44.7822 -21.5743 -21.5743 -21.5595 -21.5595 -21.5156 -21.5156 -21.4848 -21.4848 -20.9560 -20.9560 -20.9417 -20.9417 -20.9177 -20.9177 -20.8934 -20.8934 -20.8639 -20.8639 -20.8438 -20.8438 -20.7747 -20.7747 -20.7660 -20.7660 -2.6547 -2.6547 -1.7704 -1.7704 -1.5911 -1.5911 -1.3615 -1.3615 5.6053 5.6053 6.3282 6.3282 6.9253 6.9253 7.0933 7.0933 8.0629 8.0629 8.3767 8.3767 8.4490 8.4490 8.7534 8.7534 8.9233 8.9233 9.1087 9.1087 9.3976 9.3976 10.0580 10.0580 11.1705 11.1705 11.7296 11.7296 12.1483 12.1483 12.3537 12.3537 12.5717 12.5717 12.9116 12.9116 13.1648 13.1648 13.1937 13.1937 13.5811 13.5811 13.7878 13.7878 14.0032 14.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1404 0.1352 ( 11468 PWs) bands (ev): -44.8212 -44.8212 -44.8167 -44.8167 -44.7876 -44.7876 -44.7832 -44.7832 -21.5708 -21.5708 -21.5598 -21.5598 -21.5119 -21.5119 -21.4896 -21.4896 -20.9515 -20.9515 -20.9396 -20.9396 -20.9145 -20.9145 -20.8898 -20.8898 -20.8717 -20.8717 -20.8518 -20.8518 -20.7736 -20.7736 -20.7674 -20.7674 -2.5293 -2.5293 -1.8562 -1.8562 -1.6296 -1.6296 -1.4098 -1.4098 5.9450 5.9450 6.3057 6.3057 6.5710 6.5710 7.4887 7.4887 7.9528 7.9528 8.3311 8.3311 8.4210 8.4210 8.6692 8.6692 8.8531 8.8531 9.1638 9.1638 9.3473 9.3473 9.9521 9.9521 11.6217 11.6217 11.7634 11.7634 11.9054 11.9054 12.2542 12.2542 12.5197 12.5197 12.8886 12.8886 13.1118 13.1118 13.4405 13.4405 13.5877 13.5877 13.7489 13.7489 13.9662 13.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0113 0.0113 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 0.1404-0.2703 ( 11454 PWs) bands (ev): -44.8188 -44.8188 -44.8188 -44.8188 -44.7856 -44.7856 -44.7856 -44.7856 -21.5643 -21.5643 -21.5634 -21.5634 -21.5012 -21.5012 -21.5010 -21.5010 -20.9438 -20.9438 -20.9418 -20.9418 -20.8993 -20.8993 -20.8990 -20.8990 -20.8693 -20.8693 -20.8682 -20.8682 -20.7708 -20.7708 -20.7705 -20.7705 -2.2049 -2.2049 -2.2049 -2.2049 -1.5317 -1.5317 -1.5294 -1.5294 6.2759 6.2759 6.2834 6.2834 6.9281 6.9281 6.9291 6.9291 8.0552 8.0552 8.0637 8.0637 8.5286 8.5286 8.5431 8.5431 9.0669 9.0669 9.1346 9.1346 9.5491 9.5491 9.6251 9.6251 11.7201 11.7201 11.7280 11.7280 12.2176 12.2176 12.2242 12.2242 12.5557 12.5557 12.5559 12.5559 13.2619 13.2619 13.2667 13.2667 13.6180 13.6180 13.6229 13.6229 14.0303 14.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2808 0.0000 ( 11464 PWs) bands (ev): -44.8192 -44.8192 -44.8192 -44.8192 -44.7851 -44.7851 -44.7851 -44.7851 -21.5684 -21.5684 -21.5668 -21.5668 -21.5002 -21.5002 -21.4984 -21.4984 -20.9524 -20.9524 -20.9420 -20.9420 -20.9183 -20.9183 -20.8943 -20.8943 -20.8620 -20.8620 -20.8438 -20.8438 -20.7749 -20.7749 -20.7701 -20.7701 -2.2546 -2.2546 -2.2545 -2.2545 -1.4705 -1.4705 -1.4704 -1.4704 6.1550 6.1550 6.1590 6.1590 7.5231 7.5231 7.5451 7.5451 7.6491 7.6491 7.6496 7.6496 8.5867 8.5867 8.5976 8.5976 8.8597 8.8597 8.9509 8.9509 9.3821 9.3821 9.4605 9.4605 11.4121 11.4121 11.4240 11.4240 12.3614 12.3614 12.3822 12.3822 12.6458 12.6458 12.6568 12.6568 13.3382 13.3382 13.3589 13.3589 13.5411 13.5411 13.5439 13.5439 14.1814 14.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9965 0.9965 0.0000 0.0000 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 = 0.1429-0.2808 0.1352 ( 11474 PWs) bands (ev): -44.8190 -44.8190 -44.8189 -44.8189 -44.7854 -44.7854 -44.7854 -44.7854 -21.5658 -21.5658 -21.5646 -21.5646 -21.5013 -21.5013 -21.4999 -21.4999 -20.9484 -20.9484 -20.9400 -20.9400 -20.9138 -20.9138 -20.8920 -20.8920 -20.8689 -20.8689 -20.8523 -20.8523 -20.7743 -20.7743 -20.7710 -20.7710 -2.1674 -2.1674 -2.1673 -2.1673 -1.5797 -1.5797 -1.5796 -1.5796 6.3437 6.3437 6.3454 6.3454 7.1766 7.1766 7.1896 7.1896 7.8073 7.8073 7.8307 7.8307 8.7518 8.7518 8.7695 8.7695 8.8656 8.8656 8.8927 8.8927 9.3464 9.3464 9.3519 9.3519 11.6601 11.6601 11.6734 11.6734 12.0387 12.0387 12.0435 12.0435 12.6854 12.6854 12.7004 12.7004 13.1938 13.1938 13.1959 13.1959 13.7269 13.7269 13.7277 13.7277 14.0898 14.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2808-0.2703 ( 11468 PWs) bands (ev): -44.8187 -44.8187 -44.8187 -44.8187 -44.7857 -44.7857 -44.7857 -44.7857 -21.5626 -21.5626 -21.5626 -21.5626 -21.5020 -21.5020 -21.5020 -21.5020 -20.9415 -20.9415 -20.9415 -20.9415 -20.8990 -20.8990 -20.8990 -20.8990 -20.8686 -20.8686 -20.8686 -20.8686 -20.7728 -20.7728 -20.7728 -20.7728 -2.0256 -2.0256 -2.0256 -2.0256 -1.7431 -1.7431 -1.7431 -1.7431 6.6729 6.6729 6.6729 6.6729 6.8518 6.8518 6.8518 6.8518 7.8696 7.8696 7.8696 7.8696 8.5831 8.5831 8.5831 8.5831 9.1333 9.1333 9.1333 9.1333 9.3537 9.3537 9.3537 9.3537 11.7313 11.7313 11.7313 11.7313 12.1354 12.1354 12.1354 12.1354 12.3266 12.3266 12.3266 12.3266 13.2613 13.2613 13.2613 13.2613 13.7202 13.7202 13.7202 13.7202 14.0661 14.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 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 ( 11451 PWs) bands (ev): -44.8164 -44.8164 -44.8074 -44.8074 -44.7931 -44.7931 -44.7844 -44.7844 -21.5750 -21.5750 -21.5532 -21.5532 -21.5372 -21.5372 -21.5008 -21.5008 -20.9718 -20.9718 -20.9481 -20.9481 -20.9313 -20.9313 -20.8891 -20.8891 -20.8685 -20.8685 -20.8367 -20.8367 -20.7902 -20.7902 -20.7770 -20.7770 -2.3368 -2.3368 -1.4973 -1.4973 -1.3826 -1.3826 -1.2348 -1.2348 6.0389 6.0389 6.1853 6.1853 6.8924 6.8924 7.0443 7.0443 7.5593 7.5593 7.5979 7.5979 8.0508 8.0508 8.1002 8.1002 8.2083 8.2083 8.9163 8.9163 9.0138 9.0138 9.4986 9.4986 11.4960 11.4960 11.7894 11.7894 12.3412 12.3412 12.5260 12.5260 12.6326 12.6326 12.7751 12.7751 12.9752 12.9752 13.4073 13.4073 13.5423 13.5423 13.8082 13.8082 13.8143 13.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0071 0.0071 0.0000 0.0000 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 0.1352 ( 11452 PWs) bands (ev): -44.8151 -44.8151 -44.8087 -44.8087 -44.7918 -44.7918 -44.7856 -44.7856 -21.5713 -21.5713 -21.5559 -21.5559 -21.5312 -21.5312 -21.5055 -21.5055 -20.9660 -20.9660 -20.9418 -20.9418 -20.9347 -20.9347 -20.8968 -20.8968 -20.8651 -20.8651 -20.8418 -20.8418 -20.7894 -20.7894 -20.7798 -20.7798 -2.2328 -2.2328 -1.6621 -1.6621 -1.3323 -1.3323 -1.2486 -1.2486 6.2624 6.2624 6.3201 6.3201 6.6972 6.6972 6.9526 6.9526 7.3779 7.3779 7.8057 7.8057 7.9773 7.9773 8.1929 8.1929 8.2014 8.2014 8.8250 8.8250 9.0669 9.0669 9.4171 9.4171 11.6601 11.6601 11.7720 11.7720 12.1429 12.1429 12.1911 12.1911 12.6739 12.6739 12.9066 12.9066 13.1773 13.1773 13.5635 13.5635 13.7340 13.7340 13.8583 13.8583 13.9656 13.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.2703 ( 11464 PWs) bands (ev): -44.8119 -44.8119 -44.8119 -44.8119 -44.7887 -44.7887 -44.7887 -44.7887 -21.5641 -21.5641 -21.5622 -21.5622 -21.5178 -21.5178 -21.5178 -21.5178 -20.9536 -20.9536 -20.9503 -20.9503 -20.9179 -20.9179 -20.9172 -20.9172 -20.8546 -20.8546 -20.8535 -20.8535 -20.7858 -20.7858 -20.7851 -20.7851 -1.9664 -1.9664 -1.9651 -1.9651 -1.2865 -1.2865 -1.2817 -1.2817 6.4507 6.4507 6.5174 6.5174 6.8219 6.8219 6.8293 6.8293 7.1884 7.1884 7.3115 7.3115 8.1863 8.1863 8.1995 8.1995 8.5401 8.5401 8.5979 8.5979 9.2159 9.2159 9.2579 9.2579 11.7736 11.7736 11.7809 11.7809 11.9523 11.9523 11.9524 11.9524 12.9759 12.9759 12.9894 12.9894 13.3488 13.3488 13.3586 13.3586 13.9107 13.9107 13.9202 13.9202 14.0742 14.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404-0.0000 ( 11462 PWs) bands (ev): -44.8153 -44.8153 -44.8092 -44.8092 -44.7914 -44.7914 -44.7854 -44.7854 -21.5730 -21.5730 -21.5590 -21.5590 -21.5295 -21.5295 -21.5052 -21.5052 -20.9692 -20.9692 -20.9511 -20.9511 -20.9293 -20.9293 -20.8971 -20.8971 -20.8611 -20.8611 -20.8352 -20.8352 -20.7903 -20.7903 -20.7788 -20.7788 -2.2151 -2.2151 -1.5477 -1.5477 -1.4597 -1.4597 -1.2702 -1.2702 6.1859 6.1859 6.2546 6.2546 6.9137 6.9137 7.1610 7.1610 7.3583 7.3583 7.6223 7.6223 7.6941 7.6941 8.1748 8.1748 8.3604 8.3604 8.9546 8.9546 8.9821 8.9821 9.5950 9.5950 11.2635 11.2635 11.9157 11.9157 11.9761 11.9761 12.3395 12.3395 12.7472 12.7472 13.1668 13.1668 13.2030 13.2030 13.3305 13.3305 13.6331 13.6331 13.7509 13.7509 14.0098 14.0098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1404 0.1352 ( 11459 PWs) bands (ev): -44.8142 -44.8142 -44.8098 -44.8098 -44.7908 -44.7908 -44.7864 -44.7864 -21.5695 -21.5695 -21.5589 -21.5589 -21.5270 -21.5270 -21.5091 -21.5091 -20.9639 -20.9639 -20.9474 -20.9474 -20.9296 -20.9296 -20.9020 -20.9020 -20.8604 -20.8604 -20.8410 -20.8410 -20.7894 -20.7894 -20.7812 -20.7812 -2.1216 -2.1216 -1.6374 -1.6374 -1.4502 -1.4502 -1.3020 -1.3020 6.2353 6.2353 6.3655 6.3655 6.6242 6.6242 7.0686 7.0686 7.4114 7.4114 7.7790 7.7790 7.9295 7.9295 8.1988 8.1988 8.3824 8.3824 8.7624 8.7624 9.0778 9.0778 9.5251 9.5251 11.4380 11.4380 11.8684 11.8684 11.9821 11.9821 12.0691 12.0691 12.5944 12.5944 12.9663 12.9663 13.4328 13.4328 13.6199 13.6199 13.6644 13.6644 13.9204 13.9204 14.0057 14.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404-0.2703 ( 11464 PWs) bands (ev): -44.8118 -44.8118 -44.8118 -44.8118 -44.7888 -44.7888 -44.7888 -44.7888 -21.5632 -21.5632 -21.5619 -21.5619 -21.5186 -21.5186 -21.5186 -21.5186 -20.9535 -20.9535 -20.9512 -20.9512 -20.9177 -20.9177 -20.9173 -20.9173 -20.8533 -20.8533 -20.8525 -20.8525 -20.7863 -20.7863 -20.7858 -20.7858 -1.8863 -1.8863 -1.8856 -1.8856 -1.3806 -1.3806 -1.3769 -1.3769 6.3353 6.3353 6.3570 6.3570 6.7042 6.7042 6.7068 6.7068 7.6666 7.6666 7.7308 7.7308 8.1525 8.1525 8.1604 8.1604 8.5198 8.5198 8.5317 8.5317 9.3072 9.3072 9.3108 9.3108 11.7065 11.7065 11.7082 11.7082 11.8856 11.8856 11.8874 11.8874 12.7773 12.7773 12.7818 12.7818 13.5435 13.5435 13.5458 13.5458 13.8279 13.8279 13.8298 13.8298 13.9865 13.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.2808-0.0000 ( 11444 PWs) bands (ev): -44.8125 -44.8125 -44.8125 -44.8125 -44.7881 -44.7881 -44.7881 -44.7881 -21.5684 -21.5684 -21.5659 -21.5659 -21.5178 -21.5178 -21.5151 -21.5151 -20.9658 -20.9658 -20.9544 -20.9544 -20.9278 -20.9278 -20.9032 -20.9032 -20.8559 -20.8559 -20.8337 -20.8337 -20.7900 -20.7900 -20.7809 -20.7809 -1.9008 -1.9008 -1.9004 -1.9004 -1.3663 -1.3663 -1.3658 -1.3658 6.5133 6.5133 6.5469 6.5469 6.7110 6.7110 6.7558 6.7558 7.2519 7.2519 7.2668 7.2668 8.2831 8.2831 8.3451 8.3451 8.6404 8.6404 8.6447 8.6447 9.1346 9.1346 9.2029 9.2029 11.3783 11.3783 11.3820 11.3820 12.1807 12.1807 12.1959 12.1959 13.0918 13.0918 13.0935 13.0935 13.4140 13.4140 13.4252 13.4252 13.6835 13.6835 13.6878 13.6878 14.1470 14.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.2808 0.1352 ( 11452 PWs) bands (ev): -44.8121 -44.8121 -44.8121 -44.8121 -44.7885 -44.7885 -44.7885 -44.7885 -21.5656 -21.5656 -21.5637 -21.5637 -21.5189 -21.5189 -21.5168 -21.5168 -20.9612 -20.9612 -20.9515 -20.9515 -20.9265 -20.9265 -20.9065 -20.9065 -20.8565 -20.8565 -20.8401 -20.8401 -20.7892 -20.7892 -20.7830 -20.7830 -1.8418 -1.8418 -1.8415 -1.8415 -1.4316 -1.4316 -1.4312 -1.4312 6.3818 6.3818 6.3972 6.3972 6.6438 6.6438 6.6600 6.6600 7.5758 7.5758 7.5796 7.5796 8.3848 8.3848 8.4368 8.4368 8.5680 8.5680 8.5850 8.5850 9.1407 9.1407 9.1841 9.1841 11.5139 11.5139 11.5173 11.5173 12.0144 12.0144 12.0252 12.0252 12.7944 12.7944 12.7997 12.7997 13.4756 13.4756 13.4820 13.4820 13.8892 13.8892 13.8893 13.8893 14.1076 14.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.2808-0.2703 ( 11436 PWs) bands (ev): -44.8117 -44.8117 -44.8117 -44.8117 -44.7889 -44.7889 -44.7889 -44.7889 -21.5620 -21.5620 -21.5620 -21.5620 -21.5194 -21.5194 -21.5194 -21.5194 -20.9527 -20.9527 -20.9527 -20.9527 -20.9175 -20.9175 -20.9175 -20.9175 -20.8516 -20.8516 -20.8516 -20.8516 -20.7867 -20.7867 -20.7867 -20.7867 -1.7529 -1.7529 -1.7529 -1.7529 -1.5266 -1.5266 -1.5266 -1.5266 6.3416 6.3416 6.3416 6.3416 6.5167 6.5167 6.5167 6.5167 8.0165 8.0165 8.0165 8.0165 8.3312 8.3312 8.3312 8.3312 8.5056 8.5056 8.5056 8.5056 9.1881 9.1881 9.1881 9.1881 11.7519 11.7519 11.7519 11.7519 11.7682 11.7682 11.7682 11.7682 12.5729 12.5729 12.5729 12.5729 13.5756 13.5756 13.5756 13.5756 13.8618 13.8618 13.8618 13.8618 14.0509 14.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 = 0.4286-0.0000-0.0000 ( 11472 PWs) bands (ev): -44.8074 -44.8074 -44.7990 -44.7990 -44.7985 -44.7985 -44.7903 -44.7903 -21.5683 -21.5683 -21.5547 -21.5547 -21.5450 -21.5450 -21.5264 -21.5264 -20.9745 -20.9745 -20.9638 -20.9638 -20.9278 -20.9278 -20.9122 -20.9122 -20.8451 -20.8451 -20.8292 -20.8292 -20.8063 -20.8063 -20.7956 -20.7956 -1.7413 -1.7413 -1.3540 -1.3540 -1.3109 -1.3109 -1.3059 -1.3059 6.1591 6.1591 6.4069 6.4069 6.5773 6.5773 6.8265 6.8265 7.0669 7.0669 7.4448 7.4448 7.6162 7.6162 7.9722 7.9722 8.2796 8.2796 8.6169 8.6169 8.6473 8.6473 8.8138 8.8138 11.7329 11.7329 11.7999 11.7999 12.0221 12.0221 12.0872 12.0872 12.8874 12.8874 12.9404 12.9404 13.1201 13.1201 13.1575 13.1575 13.6436 13.6436 14.1358 14.1358 14.1592 14.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1352 ( 11447 PWs) bands (ev): -44.8061 -44.8061 -44.7998 -44.7998 -44.7978 -44.7978 -44.7916 -44.7916 -21.5644 -21.5644 -21.5503 -21.5503 -21.5476 -21.5476 -21.5300 -21.5300 -20.9677 -20.9677 -20.9563 -20.9563 -20.9346 -20.9346 -20.9195 -20.9195 -20.8415 -20.8415 -20.8283 -20.8283 -20.8093 -20.8093 -20.7999 -20.7999 -1.6883 -1.6883 -1.4221 -1.4221 -1.3053 -1.3053 -1.2967 -1.2967 6.2265 6.2265 6.4189 6.4189 6.4572 6.4572 6.5833 6.5833 7.2282 7.2282 7.7676 7.7676 7.8004 7.8004 7.9379 7.9379 8.1642 8.1642 8.4588 8.4588 8.6196 8.6196 8.7216 8.7216 11.6473 11.6473 11.7658 11.7658 11.8492 11.8492 11.9499 11.9499 13.0820 13.0820 13.1896 13.1896 13.3693 13.3693 13.4799 13.4799 13.7265 13.7265 14.0898 14.0900 14.1703 14.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.2703 ( 11430 PWs) bands (ev): -44.8029 -44.8029 -44.8029 -44.8029 -44.7947 -44.7947 -44.7947 -44.7947 -21.5565 -21.5565 -21.5549 -21.5549 -21.5398 -21.5398 -21.5390 -21.5390 -20.9522 -20.9522 -20.9501 -20.9501 -20.9381 -20.9381 -20.9376 -20.9376 -20.8328 -20.8328 -20.8325 -20.8325 -20.8084 -20.8084 -20.8080 -20.8080 -1.5601 -1.5601 -1.5570 -1.5570 -1.3002 -1.3002 -1.2955 -1.2955 6.3321 6.3321 6.3664 6.3664 6.4101 6.4101 6.4242 6.4242 7.5097 7.5097 7.5807 7.5807 8.1086 8.1086 8.1095 8.1095 8.1740 8.1740 8.2523 8.2523 8.5046 8.5046 8.5774 8.5774 11.6375 11.6375 11.6421 11.6421 11.7869 11.7869 11.7895 11.7895 13.4342 13.4342 13.4482 13.4482 13.6611 13.6611 13.6638 13.6638 13.9060 13.9060 13.9183 13.9183 14.1896 14.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404-0.0000 ( 11453 PWs) bands (ev): -44.8067 -44.8067 -44.8020 -44.8020 -44.7956 -44.7956 -44.7910 -44.7910 -21.5672 -21.5672 -21.5583 -21.5583 -21.5413 -21.5413 -21.5289 -21.5289 -20.9726 -20.9726 -20.9638 -20.9638 -20.9306 -20.9306 -20.9175 -20.9175 -20.8404 -20.8404 -20.8252 -20.8252 -20.8066 -20.8066 -20.7961 -20.7961 -1.6798 -1.6798 -1.3871 -1.3871 -1.3427 -1.3427 -1.2961 -1.2961 5.7245 5.7245 6.0373 6.0373 6.6590 6.6590 6.8914 6.8914 7.1786 7.1786 7.7202 7.7202 7.9223 7.9223 7.9855 7.9855 8.3255 8.3255 8.7406 8.7406 8.8164 8.8164 8.9938 8.9938 11.2874 11.2874 11.5374 11.5374 11.9050 11.9050 12.0582 12.0582 13.0105 13.0105 13.2227 13.2227 13.2379 13.2379 13.4325 13.4325 13.7741 13.7741 14.0746 14.0746 14.1097 14.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404 0.1352 ( 11434 PWs) bands (ev): -44.8055 -44.8055 -44.8017 -44.8017 -44.7959 -44.7959 -44.7921 -44.7921 -21.5635 -21.5635 -21.5551 -21.5551 -21.5429 -21.5429 -21.5321 -21.5321 -20.9666 -20.9666 -20.9577 -20.9577 -20.9352 -20.9352 -20.9231 -20.9231 -20.8383 -20.8383 -20.8263 -20.8263 -20.8085 -20.8085 -20.7999 -20.7999 -1.6337 -1.6337 -1.4161 -1.4161 -1.3495 -1.3495 -1.3035 -1.3035 5.8115 5.8115 6.0274 6.0274 6.4374 6.4374 6.5635 6.5635 7.5189 7.5189 7.8476 7.8476 8.0757 8.0757 8.1212 8.1212 8.3038 8.3038 8.5879 8.5879 8.7900 8.7900 8.9443 8.9443 11.3799 11.3799 11.5805 11.5805 11.8252 11.8252 11.8998 11.8998 13.1580 13.1580 13.2912 13.2912 13.4639 13.4639 13.5764 13.5764 13.8508 13.8508 14.0194 14.0194 14.0984 14.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1404-0.2703 ( 11424 PWs) bands (ev): -44.8029 -44.8029 -44.8029 -44.8029 -44.7947 -44.7947 -44.7947 -44.7947 -21.5564 -21.5564 -21.5552 -21.5552 -21.5402 -21.5402 -21.5396 -21.5396 -20.9543 -20.9543 -20.9529 -20.9529 -20.9370 -20.9370 -20.9365 -20.9365 -20.8321 -20.8321 -20.8319 -20.8319 -20.8069 -20.8069 -20.8066 -20.8066 -1.5240 -1.5240 -1.5219 -1.5219 -1.3288 -1.3288 -1.3253 -1.3253 6.0443 6.0443 6.0525 6.0525 6.2023 6.2023 6.2045 6.2045 7.9668 7.9668 8.0031 8.0031 8.1344 8.1344 8.1589 8.1589 8.2981 8.2981 8.3447 8.3447 8.8108 8.8108 8.8368 8.8368 11.5950 11.5950 11.5995 11.5995 11.7200 11.7200 11.7241 11.7241 13.3515 13.3515 13.3556 13.3556 13.7027 13.7027 13.7080 13.7080 13.9493 13.9493 13.9609 13.9609 14.1374 14.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2808-0.0000 ( 11432 PWs) bands (ev): -44.8048 -44.8048 -44.8048 -44.8048 -44.7928 -44.7928 -44.7928 -44.7928 -21.5647 -21.5647 -21.5628 -21.5628 -21.5358 -21.5358 -21.5338 -21.5338 -20.9700 -20.9700 -20.9645 -20.9645 -20.9328 -20.9328 -20.9230 -20.9230 -20.8358 -20.8358 -20.8213 -20.8213 -20.8070 -20.8070 -20.7969 -20.7969 -1.5336 -1.5336 -1.5325 -1.5325 -1.3172 -1.3172 -1.3160 -1.3160 5.6171 5.6171 5.6214 5.6214 6.7586 6.7586 6.7830 6.7830 7.4695 7.4695 7.5233 7.5233 8.0101 8.0101 8.0789 8.0789 8.8370 8.8370 8.8384 8.8384 9.0411 9.0411 9.0811 9.0811 11.0880 11.0880 11.0889 11.0889 11.8876 11.8876 11.8914 11.8914 13.2864 13.2864 13.2934 13.2934 13.4806 13.4806 13.4857 13.4857 14.0600 14.0600 14.0610 14.0610 14.1122 14.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2808 0.1352 ( 11428 PWs) bands (ev): -44.8039 -44.8039 -44.8039 -44.8039 -44.7937 -44.7937 -44.7937 -44.7937 -21.5611 -21.5611 -21.5595 -21.5595 -21.5380 -21.5380 -21.5363 -21.5363 -20.9649 -20.9649 -20.9596 -20.9596 -20.9354 -20.9354 -20.9269 -20.9269 -20.8352 -20.8352 -20.8245 -20.8245 -20.8075 -20.8075 -20.8000 -20.8000 -1.5070 -1.5070 -1.5060 -1.5060 -1.3406 -1.3406 -1.3396 -1.3396 5.6796 5.6796 5.6835 5.6835 6.4006 6.4006 6.4090 6.4090 7.7737 7.7737 7.8006 7.8006 8.1524 8.1524 8.2052 8.2052 8.7774 8.7774 8.7847 8.7847 9.0274 9.0274 9.0543 9.0543 11.2569 11.2569 11.2578 11.2578 11.8277 11.8277 11.8297 11.8297 13.2505 13.2505 13.2553 13.2553 13.5784 13.5784 13.5809 13.5809 14.0602 14.0602 14.0604 14.0604 14.1166 14.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2808-0.2703 ( 11452 PWs) bands (ev): -44.8029 -44.8029 -44.8029 -44.8029 -44.7947 -44.7947 -44.7947 -44.7947 -21.5559 -21.5559 -21.5559 -21.5559 -21.5404 -21.5404 -21.5404 -21.5404 -20.9557 -20.9557 -20.9557 -20.9557 -20.9360 -20.9360 -20.9360 -20.9360 -20.8312 -20.8312 -20.8312 -20.8312 -20.8054 -20.8054 -20.8054 -20.8054 -1.4679 -1.4679 -1.4679 -1.4679 -1.3757 -1.3757 -1.3757 -1.3757 5.8728 5.8728 5.8728 5.8728 6.0048 6.0048 6.0048 6.0048 8.0633 8.0633 8.0633 8.0633 8.2375 8.2375 8.2375 8.2375 8.7297 8.7297 8.7297 8.7297 9.0097 9.0097 9.0097 9.0097 11.5983 11.5983 11.5983 11.5983 11.6126 11.6126 11.6126 11.6126 13.2446 13.2446 13.2446 13.2446 13.6435 13.6435 13.6435 13.6435 14.0900 14.0900 14.0901 14.0903 14.1080 14.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 12.4589 ev ! total energy = -545.44720408 Ry Harris-Foulkes estimate = -545.44720408 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -189.56503826 Ry hartree contribution = 122.21744825 Ry xc contribution = -83.79814442 Ry ewald contribution = -394.30137897 Ry smearing contrib. (-TS) = -0.00009068 Ry convergence has been achieved in 9 iterations Writing output data file TiSe.save init_run : 2.96s CPU 3.09s WALL ( 1 calls) electrons : 158.85s CPU 160.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 2.85s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 146.17s CPU 147.85s WALL ( 10 calls) sum_band : 12.20s CPU 12.28s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.43s CPU 0.42s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.47s WALL ( 756 calls) cegterg : 138.00s CPU 139.54s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.23s WALL ( 360 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 73.44s CPU 74.44s WALL ( 2466 calls) s_psi : 4.19s CPU 4.14s WALL ( 2466 calls) g_psi : 0.31s CPU 0.29s WALL ( 2070 calls) cdiaghg : 38.12s CPU 38.69s WALL ( 2394 calls) cegterg:over : 8.66s CPU 8.56s WALL ( 2070 calls) cegterg:upda : 8.40s CPU 8.47s WALL ( 2070 calls) cegterg:last : 2.49s CPU 2.49s WALL ( 396 calls) cdiaghg:chol : 2.21s CPU 2.30s WALL ( 2394 calls) cdiaghg:inve : 1.62s CPU 1.66s WALL ( 2394 calls) cdiaghg:para : 2.95s CPU 3.06s WALL ( 4788 calls) Called by h_psi: h_psi:vloc : 61.02s CPU 62.00s WALL ( 2466 calls) h_psi:vnl : 12.08s CPU 12.10s WALL ( 2466 calls) add_vuspsi : 6.02s CPU 6.17s WALL ( 2466 calls) General routines calbec : 7.72s CPU 7.60s WALL ( 2826 calls) fft : 0.07s CPU 0.07s WALL ( 192 calls) fftw : 66.67s CPU 67.61s WALL ( 475140 calls) Parallel routines fft_scatter : 25.50s CPU 26.12s WALL ( 475332 calls) PWSCF : 2m47.54s CPU 2m52.11s WALL This run was terminated on: 21:16:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=