Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 1:50 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 53 34 9 3193 1668 251 Max 54 35 10 3199 1699 262 Sum 1911 1237 355 115097 60565 9289 bravais-lattice index = 14 lattice parameter (alat) = 6.5214 a.u. unit-cell volume = 1267.7239 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 6.521444 celldm(2)= 1.838018 celldm(3)= 2.486815 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 1.838018 0.000000 ) a(3) = ( 0.000000 0.000000 2.486815 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.544064 -0.000000 ) b(3) = ( 0.000000 0.000000 0.402121 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Ge 4.00 72.64000 Ge( 1.00) Mo 14.00 95.94000 Mo( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9190090 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2434077 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9190090 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2434077 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9190090 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2434077 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9190090 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2434077 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1340402), wk = 0.0238095 k( 3) = ( 0.0000000 0.1360161 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1360161 0.1340402), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2720322 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2720322 0.1340402), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1340402), wk = 0.0476190 k( 9) = ( 0.1428571 0.1360161 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1360161 0.1340402), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2720322 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2720322 0.1340402), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1340402), wk = 0.0476190 k( 15) = ( 0.2857143 0.1360161 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1360161 0.1340402), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2720322 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2720322 0.1340402), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1340402), wk = 0.0476190 k( 21) = ( 0.4285714 0.1360161 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1360161 0.1340402), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2720322 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2720322 0.1340402), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 115097 G-vectors FFT dimensions: ( 40, 72, 96) Smooth grid: 60565 G-vectors FFT dimensions: ( 30, 54, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 428, 106) NL pseudopotentials 0.81 Mb ( 214, 248) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3199) G-vector shells 0.01 Mb ( 1561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 428, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 87.99080, renormalised to 88.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 1.6 total cpu time spent up to now is 18.9 secs total energy = -652.55872158 Ry Harris-Foulkes estimate = -652.80933830 Ry estimated scf accuracy < 0.38547904 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 29.6 secs total energy = -652.49051544 Ry Harris-Foulkes estimate = -652.95328838 Ry estimated scf accuracy < 1.22386935 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.4 secs total energy = -652.71179433 Ry Harris-Foulkes estimate = -652.71910527 Ry estimated scf accuracy < 0.02249275 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 2.3 total cpu time spent up to now is 47.2 secs total energy = -652.71525034 Ry Harris-Foulkes estimate = -652.71554007 Ry estimated scf accuracy < 0.00058656 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-07, avg # of iterations = 3.2 total cpu time spent up to now is 57.4 secs total energy = -652.71544420 Ry Harris-Foulkes estimate = -652.71560258 Ry estimated scf accuracy < 0.00034130 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 65.2 secs total energy = -652.71550658 Ry Harris-Foulkes estimate = -652.71551343 Ry estimated scf accuracy < 0.00001407 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.4 total cpu time spent up to now is 73.4 secs total energy = -652.71551023 Ry Harris-Foulkes estimate = -652.71551083 Ry estimated scf accuracy < 0.00000129 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 81.5 secs total energy = -652.71551055 Ry Harris-Foulkes estimate = -652.71551056 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.5 total cpu time spent up to now is 90.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7589 PWs) bands (ev): -47.2351 -47.2351 -47.2345 -47.2345 -47.2280 -47.2280 -47.2276 -47.2276 -23.0910 -23.0910 -23.0909 -23.0909 -23.0683 -23.0683 -23.0622 -23.0622 -20.6570 -20.6570 -20.6549 -20.6549 -20.6085 -20.6085 -20.5980 -20.5980 -20.5719 -20.5719 -20.5677 -20.5677 -20.5542 -20.5542 -20.5531 -20.5531 0.3409 0.3409 1.5304 1.5304 3.4825 3.4825 3.6627 3.6627 3.9778 3.9778 4.2016 4.2016 6.2550 6.2550 6.8466 6.8466 8.5296 8.5296 9.1598 9.1598 9.2726 9.2726 9.9615 9.9615 10.1103 10.1103 10.6230 10.6230 10.7248 10.7248 11.1338 11.1338 11.4505 11.4505 11.4784 11.4784 11.6047 11.6047 11.8688 11.8688 12.0797 12.0797 12.1128 12.1128 12.3703 12.3703 12.5446 12.5446 12.8137 12.8137 12.9534 12.9534 13.0959 13.0959 13.2071 13.2071 13.4238 13.4238 13.8095 13.8095 14.2496 14.2496 14.7198 14.7198 15.0545 15.0545 16.1593 16.1593 16.1919 16.1919 16.4441 16.4441 16.6222 16.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 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 0.1340 ( 7582 PWs) bands (ev): -47.2348 -47.2348 -47.2346 -47.2346 -47.2278 -47.2278 -47.2278 -47.2278 -23.0911 -23.0911 -23.0910 -23.0910 -23.0667 -23.0667 -23.0636 -23.0636 -20.6565 -20.6565 -20.6555 -20.6555 -20.6056 -20.6056 -20.6003 -20.6003 -20.5710 -20.5710 -20.5690 -20.5690 -20.5539 -20.5539 -20.5534 -20.5534 0.5559 0.5559 1.1122 1.1122 3.7708 3.7708 3.7825 3.7825 4.0163 4.0163 4.1247 4.1247 6.2207 6.2207 6.6781 6.6781 8.4746 8.4746 8.7636 8.7636 9.3722 9.3722 9.8038 9.8038 10.6209 10.6209 10.8633 10.8633 10.9342 10.9342 11.2151 11.2151 11.4260 11.4260 11.5247 11.5247 11.6037 11.6037 11.7248 11.7248 11.8891 11.8891 11.9253 11.9253 12.0929 12.0929 12.4048 12.4048 12.6148 12.6148 12.7962 12.7962 13.4992 13.4992 13.6398 13.6398 13.7236 13.7236 14.2632 14.2632 14.2989 14.2989 15.0639 15.0639 15.1218 15.1218 15.5220 15.5220 15.7775 15.7775 15.8555 15.8555 16.3503 16.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8205 0.8205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360-0.0000 ( 7599 PWs) bands (ev): -47.2339 -47.2339 -47.2338 -47.2338 -47.2288 -47.2288 -47.2288 -47.2288 -23.0878 -23.0878 -23.0866 -23.0866 -23.0717 -23.0717 -23.0663 -23.0663 -20.6497 -20.6497 -20.6471 -20.6471 -20.6160 -20.6160 -20.6057 -20.6057 -20.5699 -20.5699 -20.5656 -20.5656 -20.5562 -20.5562 -20.5555 -20.5555 0.5797 0.5797 1.6913 1.6913 2.4652 2.4652 3.1325 3.1325 4.1735 4.1735 5.0774 5.0774 6.4612 6.4612 7.0312 7.0312 8.7432 8.7432 8.9624 8.9624 9.2952 9.2952 10.1004 10.1004 10.3587 10.3587 10.5517 10.5517 10.7512 10.7512 10.9194 10.9194 11.3491 11.3491 11.4011 11.4011 11.4382 11.4382 11.5366 11.5366 11.7881 11.7881 12.1706 12.1706 12.3616 12.3616 12.4348 12.4348 12.4837 12.4837 12.8363 12.8363 13.1726 13.1726 13.4600 13.4600 13.6130 13.6130 14.5062 14.5062 14.6835 14.6835 14.8288 14.8288 14.9572 14.9572 15.5238 15.5238 15.9221 15.9221 16.1137 16.1137 16.8667 16.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 0.1360 0.1340 ( 7585 PWs) bands (ev): -47.2338 -47.2338 -47.2337 -47.2337 -47.2288 -47.2288 -47.2288 -47.2288 -23.0875 -23.0875 -23.0869 -23.0869 -23.0703 -23.0703 -23.0676 -23.0676 -20.6491 -20.6491 -20.6477 -20.6477 -20.6133 -20.6133 -20.6081 -20.6081 -20.5689 -20.5689 -20.5669 -20.5669 -20.5560 -20.5560 -20.5556 -20.5556 0.7877 0.7877 1.3168 1.3168 2.5962 2.5962 2.9527 2.9527 4.5757 4.5757 5.0320 5.0320 6.7269 6.7269 6.9694 6.9694 8.0899 8.0899 8.3158 8.3158 9.7832 9.7832 10.2742 10.2742 10.5124 10.5124 10.8515 10.8515 10.9416 10.9416 11.0267 11.0267 11.1258 11.1258 11.3621 11.3621 11.5073 11.5073 11.5899 11.5899 11.7178 11.7178 11.7818 11.7818 12.4153 12.4153 12.4734 12.4734 12.5923 12.5923 12.6830 12.6830 13.4299 13.4299 13.5142 13.5142 13.9107 13.9107 14.5424 14.5424 14.9006 14.9006 14.9532 14.9532 15.1082 15.1082 15.2293 15.2293 15.5712 15.5712 16.0225 16.0225 16.6172 16.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6029 0.6029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2720 0.0000 ( 7570 PWs) bands (ev): -47.2313 -47.2313 -47.2313 -47.2313 -47.2311 -47.2311 -47.2311 -47.2311 -23.0797 -23.0797 -23.0797 -23.0797 -23.0764 -23.0764 -23.0764 -23.0764 -20.6337 -20.6337 -20.6337 -20.6337 -20.6257 -20.6257 -20.6257 -20.6257 -20.5633 -20.5633 -20.5633 -20.5633 -20.5602 -20.5602 -20.5602 -20.5602 1.2609 1.2609 1.2609 1.2609 2.3615 2.3615 2.3615 2.3615 4.7443 4.7443 4.7443 4.7443 7.2121 7.2121 7.2121 7.2121 8.8352 8.8352 8.8352 8.8352 9.6485 9.6485 9.6485 9.6485 10.4683 10.4683 10.4683 10.4683 10.9339 10.9339 10.9339 10.9339 10.9769 10.9769 10.9769 10.9769 11.3992 11.3992 11.3992 11.3992 11.7958 11.7958 11.7958 11.7958 12.3622 12.3622 12.3622 12.3622 12.8557 12.8557 12.8557 12.8557 13.2284 13.2284 13.2284 13.2284 14.2314 14.2314 14.2314 14.2314 15.1056 15.1056 15.1056 15.1056 15.4126 15.4126 15.4126 15.4126 15.8900 15.8900 15.8900 15.8900 16.4822 16.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2720 0.1340 ( 7564 PWs) bands (ev): -47.2312 -47.2312 -47.2312 -47.2312 -47.2312 -47.2312 -47.2312 -47.2312 -23.0789 -23.0789 -23.0789 -23.0789 -23.0771 -23.0771 -23.0771 -23.0771 -20.6320 -20.6320 -20.6320 -20.6320 -20.6273 -20.6273 -20.6273 -20.6273 -20.5627 -20.5627 -20.5627 -20.5627 -20.5608 -20.5608 -20.5608 -20.5608 1.4237 1.4237 1.4237 1.4237 2.0522 2.0522 2.0522 2.0522 5.0966 5.0966 5.0966 5.0966 7.0333 7.0333 7.0333 7.0333 8.7854 8.7854 8.7854 8.7854 9.1911 9.1911 9.1911 9.1911 10.8072 10.8072 10.8072 10.8072 11.0262 11.0262 11.0262 11.0262 11.1027 11.1027 11.1027 11.1027 11.5415 11.5415 11.5415 11.5415 11.5916 11.5916 11.5916 11.5916 12.5547 12.5547 12.5547 12.5547 12.8970 12.8970 12.8970 12.8970 13.1614 13.1614 13.1614 13.1614 14.4229 14.4229 14.4229 14.4229 14.9075 14.9075 14.9075 14.9075 15.5876 15.5876 15.5876 15.5876 15.8608 15.8608 15.8608 15.8608 16.2638 16.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 7583 PWs) bands (ev): -47.2336 -47.2336 -47.2332 -47.2332 -47.2267 -47.2267 -47.2266 -47.2266 -23.0951 -23.0951 -23.0949 -23.0949 -23.0725 -23.0725 -23.0670 -23.0670 -20.6560 -20.6560 -20.6536 -20.6536 -20.6086 -20.6086 -20.6016 -20.6016 -20.5864 -20.5864 -20.5806 -20.5806 -20.5638 -20.5638 -20.5623 -20.5623 0.6107 0.6107 1.7475 1.7475 3.7056 3.7056 3.9026 3.9026 4.1337 4.1337 4.4094 4.4094 6.3601 6.3601 6.7113 6.7113 8.8783 8.8783 9.2043 9.2043 9.2423 9.2423 9.3035 9.3035 10.0253 10.0253 10.1659 10.1659 10.5463 10.5463 10.7209 10.7209 10.9419 10.9419 11.0828 11.0828 11.2915 11.2915 11.8013 11.8013 11.8096 11.8096 11.9860 11.9860 12.0736 12.0736 12.3629 12.3629 12.4705 12.4705 12.8649 12.8649 13.1632 13.1632 13.2860 13.2860 13.4571 13.4571 13.5203 13.5203 14.8640 14.8640 15.1700 15.1700 15.1707 15.1707 15.3274 15.3274 15.8252 15.8252 16.0337 16.0337 16.3390 16.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.4928 0.4928 0.0000 0.0000 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 0.1340 ( 7591 PWs) bands (ev): -47.2336 -47.2336 -47.2335 -47.2335 -47.2266 -47.2266 -47.2266 -47.2266 -23.0951 -23.0951 -23.0949 -23.0949 -23.0712 -23.0712 -23.0684 -23.0684 -20.6554 -20.6554 -20.6543 -20.6543 -20.6067 -20.6067 -20.6028 -20.6028 -20.5855 -20.5855 -20.5822 -20.5822 -20.5634 -20.5634 -20.5627 -20.5627 0.8186 0.8186 1.3528 1.3528 3.9724 3.9724 4.0010 4.0010 4.1830 4.1830 4.3185 4.3185 6.3383 6.3383 6.6283 6.6283 8.6112 8.6112 8.7610 8.7610 9.5029 9.5029 9.5902 9.5902 10.0309 10.0309 10.1953 10.1953 10.7786 10.7786 10.9277 10.9277 11.0803 11.0803 11.2616 11.2616 11.2971 11.2971 11.4022 11.4022 11.6534 11.6534 11.7348 11.7348 11.9692 11.9692 12.1980 12.1980 12.5065 12.5065 12.8916 12.8916 12.9641 12.9641 13.2745 13.2745 13.6020 13.6020 14.3851 14.3851 14.6590 14.6590 15.1804 15.1804 15.3254 15.3254 15.6214 15.6214 15.7972 15.7972 16.0611 16.0611 16.3416 16.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 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 0.1360-0.0000 ( 7571 PWs) bands (ev): -47.2324 -47.2324 -47.2323 -47.2323 -47.2276 -47.2276 -47.2276 -47.2276 -23.0918 -23.0918 -23.0907 -23.0907 -23.0758 -23.0758 -23.0710 -23.0710 -20.6490 -20.6490 -20.6462 -20.6462 -20.6160 -20.6160 -20.6080 -20.6080 -20.5836 -20.5836 -20.5783 -20.5783 -20.5663 -20.5663 -20.5656 -20.5656 0.8456 0.8456 1.9090 1.9090 2.6954 2.6954 3.3282 3.3282 4.4213 4.4213 5.2268 5.2268 6.5218 6.5218 7.0161 7.0161 8.8239 8.8239 8.9352 8.9352 9.4700 9.4700 9.5240 9.5240 9.8812 9.8812 10.1156 10.1156 10.3857 10.3857 10.6054 10.6054 10.8608 10.8608 11.1264 11.1264 11.4564 11.4564 11.6329 11.6329 11.7119 11.7119 11.8086 11.8086 12.2151 12.2151 12.3543 12.3543 12.6613 12.6613 12.7688 12.7688 12.9160 12.9160 13.0020 13.0020 13.8333 13.8333 14.1261 14.1261 14.9865 14.9865 15.0691 15.0691 15.1906 15.1906 15.2345 15.2345 15.5947 15.5947 15.8342 15.8342 16.2544 16.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 0.1340 ( 7585 PWs) bands (ev): -47.2325 -47.2325 -47.2324 -47.2324 -47.2276 -47.2276 -47.2276 -47.2276 -23.0916 -23.0916 -23.0910 -23.0910 -23.0746 -23.0746 -23.0722 -23.0722 -20.6484 -20.6484 -20.6469 -20.6469 -20.6140 -20.6140 -20.6097 -20.6097 -20.5826 -20.5826 -20.5798 -20.5798 -20.5661 -20.5661 -20.5657 -20.5657 1.0464 1.0464 1.5542 1.5542 2.8225 2.8225 3.1595 3.1595 4.7794 4.7794 5.1888 5.1888 6.7367 6.7367 6.9390 6.9390 8.2250 8.2250 8.5257 8.5257 9.6615 9.6615 9.7819 9.7819 10.1323 10.1323 10.3022 10.3022 10.5404 10.5404 10.7004 10.7004 10.8384 10.8384 11.1764 11.1764 11.2408 11.2408 11.4570 11.4570 11.6958 11.6958 11.8856 11.8856 12.0809 12.0809 12.1211 12.1211 12.5131 12.5131 12.7164 12.7164 13.0317 13.0317 13.1061 13.1061 14.0766 14.0766 14.5900 14.5900 14.8405 14.8405 15.0576 15.0576 15.3272 15.3272 15.4153 15.4153 15.6474 15.6474 15.7652 15.7652 16.0632 16.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2720 0.0000 ( 7580 PWs) bands (ev): -47.2301 -47.2301 -47.2301 -47.2301 -47.2300 -47.2300 -47.2300 -47.2300 -23.0845 -23.0845 -23.0833 -23.0833 -23.0814 -23.0814 -23.0802 -23.0802 -20.6337 -20.6337 -20.6336 -20.6336 -20.6267 -20.6267 -20.6255 -20.6255 -20.5758 -20.5758 -20.5751 -20.5751 -20.5724 -20.5724 -20.5708 -20.5708 1.5138 1.5138 1.5153 1.5153 2.5635 2.5635 2.5717 2.5717 4.9468 4.9468 4.9552 4.9552 7.2386 7.2386 7.2416 7.2416 8.8049 8.8049 8.8086 8.8086 9.3914 9.3914 9.3987 9.3987 9.9293 9.9293 9.9633 9.9633 10.4262 10.4262 10.4664 10.4664 11.0554 11.0554 11.0759 11.0759 11.3164 11.3164 11.3243 11.3243 11.9021 11.9021 11.9154 11.9154 12.3186 12.3186 12.3709 12.3709 12.6006 12.6006 12.6376 12.6376 12.7965 12.7965 12.8304 12.8304 14.4138 14.4138 14.4212 14.4212 14.8172 14.8172 14.8739 14.8739 15.2437 15.2437 15.3564 15.3564 15.4925 15.4925 15.5028 15.5028 16.4254 16.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2720 0.1340 ( 7560 PWs) bands (ev): -47.2299 -47.2299 -47.2299 -47.2299 -47.2299 -47.2299 -47.2299 -47.2299 -23.0837 -23.0837 -23.0826 -23.0826 -23.0820 -23.0820 -23.0809 -23.0809 -20.6323 -20.6323 -20.6321 -20.6321 -20.6278 -20.6278 -20.6270 -20.6270 -20.5754 -20.5754 -20.5750 -20.5750 -20.5723 -20.5723 -20.5714 -20.5714 1.6688 1.6688 1.6705 1.6705 2.2765 2.2765 2.2811 2.2811 5.2611 5.2611 5.2648 5.2648 7.0964 7.0964 7.0985 7.0985 8.6726 8.6726 8.6727 8.6727 9.1427 9.1427 9.1463 9.1463 10.4106 10.4106 10.4455 10.4455 10.5386 10.5386 10.5694 10.5694 10.9683 10.9683 10.9707 10.9707 11.3159 11.3159 11.3302 11.3302 11.6061 11.6061 11.6084 11.6084 12.3757 12.3757 12.4332 12.4332 12.6143 12.6143 12.6605 12.6605 12.7204 12.7204 12.7418 12.7418 14.6618 14.6618 14.6666 14.6666 15.0470 15.0470 15.0517 15.0517 15.2904 15.2904 15.3040 15.3040 15.5642 15.5642 15.5803 15.5803 16.3359 16.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 7579 PWs) bands (ev): -47.2306 -47.2306 -47.2305 -47.2305 -47.2240 -47.2240 -47.2239 -47.2239 -23.1043 -23.1043 -23.1041 -23.1041 -23.0823 -23.0823 -23.0785 -23.0785 -20.6588 -20.6588 -20.6557 -20.6557 -20.6217 -20.6217 -20.6206 -20.6206 -20.6106 -20.6106 -20.6058 -20.6058 -20.5745 -20.5745 -20.5704 -20.5704 1.4031 1.4031 2.3892 2.3892 4.3316 4.3316 4.5587 4.5587 4.5757 4.5757 4.9891 4.9891 5.9398 5.9398 6.0631 6.0631 7.9832 7.9832 8.4294 8.4294 8.6927 8.6927 9.7277 9.7277 9.8810 9.8810 10.0569 10.0569 10.1894 10.1894 10.4585 10.4585 10.5052 10.5052 10.5336 10.5336 10.6785 10.6785 11.1445 11.1445 11.4191 11.4191 11.7925 11.7925 11.9501 11.9501 12.0586 12.0586 12.1440 12.1440 12.6011 12.6011 12.6738 12.6738 12.9208 12.9208 14.0177 14.0177 14.0877 14.0877 14.5831 14.5831 14.6925 14.6925 15.0681 15.0681 15.1550 15.1550 15.7545 15.7545 15.8830 15.8830 16.5497 16.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340 ( 7575 PWs) bands (ev): -47.2306 -47.2306 -47.2306 -47.2306 -47.2239 -47.2239 -47.2238 -47.2238 -23.1042 -23.1042 -23.1042 -23.1042 -23.0813 -23.0813 -23.0794 -23.0794 -20.6580 -20.6580 -20.6564 -20.6564 -20.6216 -20.6216 -20.6205 -20.6205 -20.6097 -20.6097 -20.6068 -20.6068 -20.5736 -20.5736 -20.5713 -20.5713 1.5889 1.5889 2.0582 2.0582 4.5337 4.5337 4.6020 4.6020 4.6471 4.6471 4.8519 4.8519 5.9595 5.9595 6.0404 6.0404 8.2312 8.2312 8.4686 8.4686 8.8949 8.8949 9.2258 9.2258 9.6987 9.6987 9.7461 9.7461 10.2820 10.2820 10.3296 10.3296 10.5899 10.5899 10.7061 10.7061 11.0200 11.0200 11.2022 11.2022 11.5199 11.5199 11.7221 11.7221 11.7813 11.7813 11.8676 11.8676 11.9955 11.9955 12.3642 12.3642 12.6483 12.6483 12.9560 12.9560 13.9426 13.9426 14.5095 14.5095 14.6850 14.6850 15.0586 15.0586 15.3102 15.3102 15.4010 15.4010 15.6869 15.6869 16.0535 16.0535 16.3850 16.3850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360-0.0000 ( 7560 PWs) bands (ev): -47.2295 -47.2295 -47.2294 -47.2294 -47.2250 -47.2250 -47.2248 -47.2248 -23.1010 -23.1010 -23.1003 -23.1003 -23.0854 -23.0854 -23.0821 -23.0821 -20.6534 -20.6534 -20.6502 -20.6502 -20.6276 -20.6276 -20.6243 -20.6243 -20.6052 -20.6052 -20.6018 -20.6018 -20.5790 -20.5790 -20.5766 -20.5766 1.6261 1.6261 2.5506 2.5506 3.3569 3.3569 3.8980 3.8980 5.0568 5.0568 5.5317 5.5317 6.2135 6.2135 6.2648 6.2648 8.0205 8.0205 8.2707 8.2707 8.9139 8.9139 9.1064 9.1064 9.7824 9.7824 10.1442 10.1442 10.1839 10.1839 10.4216 10.4216 10.5779 10.5779 10.7990 10.7990 10.9134 10.9134 11.3219 11.3219 11.4696 11.4696 11.7701 11.7701 11.8230 11.8230 12.1139 12.1139 12.1860 12.1860 12.2694 12.2694 12.6858 12.6858 12.8284 12.8284 14.2544 14.2544 14.2985 14.2985 14.4397 14.4397 14.7396 14.7396 15.1574 15.1574 15.1816 15.1816 15.7373 15.7373 15.8044 15.8044 16.3336 16.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 0.1340 ( 7570 PWs) bands (ev): -47.2296 -47.2296 -47.2295 -47.2295 -47.2249 -47.2249 -47.2248 -47.2248 -23.1009 -23.1009 -23.1005 -23.1005 -23.0846 -23.0846 -23.0830 -23.0830 -20.6526 -20.6526 -20.6510 -20.6510 -20.6267 -20.6267 -20.6251 -20.6251 -20.6045 -20.6045 -20.6026 -20.6026 -20.5786 -20.5786 -20.5771 -20.5771 1.8051 1.8051 2.2500 2.2500 3.4721 3.4721 3.7565 3.7565 5.2672 5.2672 5.5138 5.5138 6.2227 6.2227 6.2598 6.2598 8.1273 8.1273 8.5293 8.5293 8.8990 8.8990 9.3254 9.3254 9.3640 9.3640 9.6995 9.6995 10.2990 10.2990 10.3657 10.3657 10.6672 10.6672 10.7790 10.7790 11.1508 11.1508 11.2165 11.2165 11.4855 11.4855 11.6208 11.6208 11.7683 11.7683 11.9054 11.9054 12.1137 12.1137 12.3226 12.3226 12.5379 12.5379 12.6772 12.6772 14.2765 14.2765 14.6425 14.6425 14.6681 14.6681 14.7767 14.7767 15.3785 15.3785 15.6214 15.6214 15.7213 15.7213 16.0215 16.0215 16.3196 16.3196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2720-0.0000 ( 7548 PWs) bands (ev): -47.2271 -47.2271 -47.2271 -47.2271 -47.2271 -47.2271 -47.2271 -47.2271 -23.0940 -23.0940 -23.0925 -23.0925 -23.0918 -23.0918 -23.0905 -23.0905 -20.6414 -20.6414 -20.6408 -20.6408 -20.6369 -20.6369 -20.6354 -20.6354 -20.5929 -20.5929 -20.5928 -20.5928 -20.5899 -20.5899 -20.5880 -20.5880 2.2564 2.2564 2.2586 2.2586 3.1635 3.1635 3.1768 3.1768 5.3819 5.3819 5.3919 5.3919 6.6019 6.6019 6.6076 6.6076 8.0977 8.0977 8.1056 8.1056 8.6982 8.6982 8.7094 8.7094 10.0379 10.0379 10.0446 10.0446 10.5745 10.5745 10.6074 10.6074 10.6898 10.6898 10.7077 10.7077 11.2322 11.2322 11.2447 11.2447 11.5315 11.5315 11.5408 11.5408 12.0273 12.0273 12.0765 12.0765 12.1469 12.1469 12.1708 12.1708 12.4183 12.4183 12.4312 12.4312 14.4856 14.4856 14.4867 14.4867 14.7898 14.7898 14.7985 14.7985 15.0180 15.0180 15.0430 15.0430 15.6851 15.6851 15.6989 15.6989 16.1649 16.1723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2720 0.1340 ( 7546 PWs) bands (ev): -47.2272 -47.2272 -47.2272 -47.2272 -47.2270 -47.2270 -47.2270 -47.2270 -23.0935 -23.0935 -23.0925 -23.0925 -23.0919 -23.0919 -23.0909 -23.0909 -20.6407 -20.6407 -20.6405 -20.6405 -20.6371 -20.6371 -20.6362 -20.6362 -20.5928 -20.5928 -20.5928 -20.5928 -20.5896 -20.5896 -20.5885 -20.5885 2.3890 2.3890 2.3916 2.3916 2.9330 2.9330 2.9404 2.9404 5.5463 5.5463 5.5497 5.5497 6.5595 6.5595 6.5632 6.5632 8.2728 8.2728 8.2774 8.2774 8.6871 8.6871 8.6929 8.6929 10.0018 10.0018 10.0064 10.0064 10.4232 10.4232 10.4277 10.4277 10.9023 10.9023 10.9038 10.9038 11.0827 11.0827 11.1048 11.1048 11.4067 11.4067 11.4399 11.4399 11.9163 11.9163 11.9219 11.9219 12.0992 12.0992 12.0994 12.0994 12.2376 12.2376 12.2696 12.2696 14.7201 14.7201 14.7226 14.7226 14.9543 14.9543 14.9786 14.9786 15.2722 15.2722 15.2833 15.2833 15.6839 15.6839 15.6889 15.6889 16.2072 16.2081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 7556 PWs) bands (ev): -47.2283 -47.2283 -47.2282 -47.2282 -47.2217 -47.2217 -47.2216 -47.2216 -23.1118 -23.1118 -23.1117 -23.1117 -23.0898 -23.0898 -23.0885 -23.0885 -20.6686 -20.6686 -20.6672 -20.6672 -20.6453 -20.6453 -20.6443 -20.6443 -20.6156 -20.6156 -20.6147 -20.6147 -20.5730 -20.5730 -20.5709 -20.5709 2.6694 2.6694 3.4224 3.4224 4.3073 4.3073 4.7434 4.7434 5.1499 5.1499 5.2025 5.2025 5.3197 5.3197 5.6085 5.6085 7.3629 7.3629 7.8161 7.8161 8.2211 8.2211 8.4053 8.4053 9.0394 9.0394 9.8758 9.8758 10.1493 10.1493 10.2902 10.2902 10.9984 10.9984 11.1209 11.1209 11.1321 11.1321 11.3207 11.3207 11.4677 11.4677 11.6180 11.6180 11.6877 11.6877 11.8074 11.8074 11.8399 11.8399 12.2667 12.2667 12.3628 12.3628 12.4311 12.4311 14.5767 14.5767 14.6072 14.6072 14.7937 14.7937 14.8299 14.8299 14.9186 14.9186 15.0663 15.0663 15.5061 15.5061 15.9778 15.9778 16.3688 16.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340 ( 7563 PWs) bands (ev): -47.2284 -47.2284 -47.2282 -47.2282 -47.2216 -47.2216 -47.2216 -47.2216 -23.1118 -23.1118 -23.1117 -23.1117 -23.0896 -23.0896 -23.0888 -23.0888 -20.6683 -20.6683 -20.6675 -20.6675 -20.6452 -20.6452 -20.6443 -20.6443 -20.6156 -20.6156 -20.6148 -20.6148 -20.5725 -20.5725 -20.5714 -20.5714 2.8133 2.8133 3.1732 3.1732 4.4243 4.4243 4.6361 4.6361 5.1774 5.1774 5.2721 5.2721 5.3172 5.3172 5.4762 5.4762 7.7236 7.7236 8.1060 8.1060 8.1836 8.1836 8.4082 8.4082 9.3306 9.3306 9.7332 9.7332 9.9940 9.9940 10.0192 10.0192 10.4922 10.4922 10.8311 10.8311 10.9126 10.9126 11.0902 11.0902 11.3547 11.3547 11.4229 11.4229 11.9360 11.9360 12.0560 12.0560 12.1973 12.1973 12.3413 12.3413 12.4037 12.4037 12.5006 12.5006 14.4495 14.4495 14.6283 14.6283 14.9378 14.9378 15.0061 15.0061 15.1401 15.1401 15.4246 15.4246 15.5631 15.5631 15.8766 15.8766 16.1832 16.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360-0.0000 ( 7548 PWs) bands (ev): -47.2273 -47.2273 -47.2272 -47.2272 -47.2226 -47.2226 -47.2225 -47.2225 -23.1085 -23.1085 -23.1083 -23.1083 -23.0930 -23.0930 -23.0918 -23.0918 -20.6651 -20.6651 -20.6637 -20.6637 -20.6481 -20.6481 -20.6470 -20.6470 -20.6097 -20.6097 -20.6091 -20.6091 -20.5793 -20.5793 -20.5777 -20.5777 2.8714 2.8714 3.5772 3.5772 4.3279 4.3279 4.4343 4.4343 4.8279 4.8279 4.9328 4.9328 5.3856 5.3856 5.5605 5.5605 7.6123 7.6123 7.8366 7.8366 8.4645 8.4645 8.6197 8.6197 9.5997 9.5997 9.6670 9.6670 9.9917 9.9917 10.1899 10.1899 10.7086 10.7086 11.1100 11.1100 11.2093 11.2093 11.3631 11.3631 11.4995 11.4995 11.5827 11.5827 11.6571 11.6571 11.8557 11.8557 11.9797 11.9797 12.1188 12.1188 12.2765 12.2765 12.4157 12.4157 14.5909 14.5909 14.7575 14.7575 14.8389 14.8389 14.9408 14.9408 14.9875 14.9875 15.0817 15.0817 15.4848 15.4848 15.5880 15.5880 16.5212 16.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1360 0.1340 ( 7560 PWs) bands (ev): -47.2274 -47.2274 -47.2272 -47.2272 -47.2227 -47.2227 -47.2225 -47.2225 -23.1085 -23.1085 -23.1084 -23.1084 -23.0927 -23.0927 -23.0922 -23.0922 -20.6649 -20.6649 -20.6641 -20.6641 -20.6479 -20.6479 -20.6472 -20.6472 -20.6098 -20.6098 -20.6091 -20.6091 -20.5788 -20.5788 -20.5780 -20.5780 3.0097 3.0097 3.3502 3.3502 4.4098 4.4098 4.5013 4.5013 4.7460 4.7460 4.8298 4.8298 5.4101 5.4101 5.5097 5.5097 7.8538 7.8538 8.1481 8.1481 8.6996 8.6996 8.7793 8.7793 9.3915 9.3915 9.6951 9.6951 9.8808 9.8808 10.2617 10.2617 10.5940 10.5940 10.6082 10.6082 10.9481 10.9481 10.9916 10.9916 11.2556 11.2556 11.3511 11.3511 11.8587 11.8587 11.9280 11.9280 12.0714 12.0714 12.2010 12.2010 12.2933 12.2933 12.4243 12.4243 14.6142 14.6142 14.6931 14.6931 14.8870 14.8870 14.9786 14.9786 15.3600 15.3600 15.5032 15.5032 15.6172 15.6172 15.6908 15.6908 16.4768 16.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2720-0.0000 ( 7554 PWs) bands (ev): -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -23.1011 -23.1011 -23.1004 -23.1004 -23.1003 -23.1003 -23.0997 -23.0997 -20.6572 -20.6572 -20.6560 -20.6560 -20.6556 -20.6556 -20.6547 -20.6547 -20.5952 -20.5952 -20.5946 -20.5946 -20.5942 -20.5942 -20.5928 -20.5928 3.4324 3.4324 3.4328 3.4328 4.0898 4.0898 4.1077 4.1077 4.9338 4.9338 4.9436 4.9436 5.2526 5.2526 5.2530 5.2530 7.8675 7.8675 7.8696 7.8696 8.8931 8.8931 8.9016 8.9016 9.4400 9.4400 9.4415 9.4415 10.0728 10.0728 10.0801 10.0801 11.2896 11.2896 11.3036 11.3036 11.3759 11.3759 11.3967 11.3967 11.4456 11.4456 11.4457 11.4457 11.6169 11.6169 11.6353 11.6353 11.8187 11.8187 11.8633 11.8633 12.2081 12.2081 12.2272 12.2272 14.7394 14.7394 14.7706 14.7706 14.8325 14.8325 14.8686 14.8686 15.0092 15.0092 15.0531 15.0531 15.4648 15.4648 15.4699 15.4699 16.4277 16.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2720 0.1340 ( 7558 PWs) bands (ev): -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -47.2249 -23.1009 -23.1009 -23.1006 -23.1006 -23.1002 -23.1002 -23.0999 -23.0999 -20.6571 -20.6571 -20.6566 -20.6566 -20.6552 -20.6552 -20.6547 -20.6547 -20.5953 -20.5953 -20.5949 -20.5949 -20.5935 -20.5935 -20.5929 -20.5929 3.5308 3.5308 3.5322 3.5322 3.9386 3.9386 3.9475 3.9475 4.9976 4.9976 5.0009 5.0009 5.1599 5.1599 5.1604 5.1604 8.1974 8.1974 8.2010 8.2010 9.0805 9.0805 9.0849 9.0849 9.4046 9.4046 9.4118 9.4118 10.2391 10.2391 10.2411 10.2411 10.8177 10.8177 10.8223 10.8223 10.9282 10.9282 10.9333 10.9333 11.2407 11.2407 11.2519 11.2519 11.4027 11.4027 11.4180 11.4180 12.0975 12.0975 12.1124 12.1124 12.2477 12.2477 12.2611 12.2611 14.8948 14.8948 14.9218 14.9218 15.0154 15.0154 15.0215 15.0215 15.3761 15.3761 15.3833 15.3833 15.5090 15.5090 15.5140 15.5140 16.4965 16.4967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5199 ev ! total energy = -652.71551056 Ry Harris-Foulkes estimate = -652.71551056 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.36482025 Ry hartree contribution = 130.82172022 Ry xc contribution = -131.94270758 Ry ewald contribution = -475.22957459 Ry smearing contrib. (-TS) = -0.00012835 Ry convergence has been achieved in 9 iterations Writing output data file Ge2Mo.save init_run : 3.32s CPU 3.45s WALL ( 1 calls) electrons : 85.14s CPU 85.95s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.07s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.40s CPU 74.09s WALL ( 10 calls) sum_band : 10.88s CPU 10.97s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.80s CPU 0.82s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 504 calls) cegterg : 70.53s CPU 71.13s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.34s WALL ( 240 calls) addusdens : 0.52s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 45.06s CPU 45.62s WALL ( 893 calls) s_psi : 4.45s CPU 4.42s WALL ( 893 calls) g_psi : 0.11s CPU 0.11s WALL ( 629 calls) cdiaghg : 13.94s CPU 14.12s WALL ( 845 calls) cegterg:over : 3.22s CPU 3.25s WALL ( 629 calls) cegterg:upda : 2.54s CPU 2.51s WALL ( 629 calls) cegterg:last : 1.01s CPU 1.02s WALL ( 240 calls) cdiaghg:chol : 0.91s CPU 0.85s WALL ( 845 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 845 calls) cdiaghg:para : 1.03s CPU 1.13s WALL ( 1690 calls) Called by h_psi: h_psi:vloc : 36.76s CPU 37.17s WALL ( 893 calls) h_psi:vnl : 8.12s CPU 8.22s WALL ( 893 calls) add_vuspsi : 3.99s CPU 4.10s WALL ( 893 calls) General routines calbec : 5.64s CPU 5.64s WALL ( 1133 calls) fft : 0.12s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 40.88s CPU 41.20s WALL ( 327832 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 14.62s CPU 14.61s WALL ( 328216 calls) PWSCF : 1m32.78s CPU 1m35.20s WALL This run was terminated on: 19: 3:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=